From ad10b9ed960cd95277327a69eff918c04e0d825a Mon Sep 17 00:00:00 2001 From: Bowers Date: Thu, 12 Mar 2026 08:26:19 -0600 Subject: [PATCH 01/34] Modifications, reformatting, and cleaning YHX #Ref 262 --- .../ADMatInterfaceReactionYHxPCT.md | 26 +- .../ADMatInterfaceReactionYHxPCT.h | 1 + .../ADMatInterfaceReactionYHxPCT.C | 49 +- .../yttrium_hydrogen_system/PCT_data/1000.csv | 37 +- .../yttrium_hydrogen_system/PCT_data/1050.csv | 30 +- .../yttrium_hydrogen_system/PCT_data/1100.csv | 25 +- .../yttrium_hydrogen_system/PCT_data/1150.csv | 26 +- .../yttrium_hydrogen_system/PCT_data/1200.csv | 122 +++-- .../yttrium_hydrogen_system/PCT_data/1250.csv | 135 +++-- .../yttrium_hydrogen_system/PCT_data/1300.csv | 114 ++--- .../yttrium_hydrogen_system/PCT_data/1350.csv | 35 -- .../yttrium_hydrogen_system/PCT_data/900.csv | 18 +- .../yttrium_hydrogen_system/PCT_data/950.csv | 29 +- test/tests/yttrium_hydrogen_system/YHx_PCT.i | 6 +- .../comparison_YHx_PCT.py | 474 ++++++++++-------- .../gold/YHx_PCT_T1173_P2e2_out.csv | 262 ---------- .../gold/YHx_PCT_T1273_P1e3_out.csv | 224 +++++++++ .../gold/YHx_PCT_T1273_P3e2_out.csv | 186 +++++++ .../gold/YHx_PCT_T1323_P1e3_out.csv | 262 ---------- .../gold/YHx_PCT_T1323_P2e2_out.csv | 212 -------- .../gold/YHx_PCT_T1373_P2e4_out.csv | 15 - .../gold/YHx_PCT_T1473_P1e3_out.csv | 206 -------- .../gold/YHx_PCT_T1473_P3e3_out.csv | 202 ++++++++ .../gold/YHx_PCT_T1573_P5e3_out.csv | 186 +++++++ .../gold/YHx_PCT_T1573_P6e2_out.csv | 202 ++++++++ test/tests/yttrium_hydrogen_system/tests | 79 ++- 26 files changed, 1647 insertions(+), 1516 deletions(-) delete mode 100644 test/tests/yttrium_hydrogen_system/PCT_data/1350.csv delete mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P2e2_out.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv delete mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1323_P1e3_out.csv delete mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1323_P2e2_out.csv delete mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1373_P2e4_out.csv delete mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P1e3_out.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index 150f0e33e..068cfab84 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -16,13 +16,20 @@ $K_b$ and $K_f$ are the backward and forward surface reaction rate in 1/s, respe $f_{at}(T,P)$ is the composition in atomic fraction of H in YHx given a gas temperature $T$ and gas pressure $P$, and $\rho$ is the yttrium atomic density in mol/m$^3$. -[YHx_PCT_fit_2D] shows the data used in this interface kernel. The experimental data originates from [!cite](Lundin_1962), and the fit is from [!cite](Matthews2021SWIFT). +[YHx_PCT_Data] shows the data used in this interface kernel. The experimental data originates from [!cite](Lundin_1962). +The [YHx_PCT_fit_2D] shows high and low pressure fit with the high pressure fit from [!cite](Matthews2021SWIFT) and the low-pressure is a newly fitted curve. + +!media comparison_YHx_PCT.py + image_name=YHx_PCT_Data.png + style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=YHx_PCT_Data + caption=PCT data for YHx from [!cite](Lundin_1962). !media comparison_YHx_PCT.py image_name=YHx_PCT_fit_2D.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto id=YHx_PCT_fit_2D - caption=PCT data for YHx from [!cite](Lundin_1962) with fits from [!cite](Matthews2021SWIFT) implemented in TMAP8, and test results. + caption=PCT data for YHx from [!cite](Lundin_1962) with high pressure fits from [!cite](Matthews2021SWIFT) implemented in TMAP8, and test results. The plateau representing phase transition is captured as [!citep](Matthews2021SWIFT): \begin{equation} \label{eq:pressure_plateau} @@ -37,16 +44,15 @@ This fit is shown in [YHx_PCT_plateau_pressure_fit]. id=YHx_PCT_plateau_pressure_fit caption=Fit phase transition region as pressure as a function of temperature. -The model currently only captures the high pressure region of the data, i.e., for pressure and temperatures above the plateau. -In this region, the atomic fraction $f_{at}$ is determined as [!citep](Matthews2021SWIFT): -\begin{equation} \label{eq:atomic_fraction} +In the high pressure region, the atomic fraction $f_{at}$ is determined as [!citep](Matthews2021SWIFT): +\begin{equation} f_{at}(T,P) = 2-\left[1+\exp(21.6 -0.0225 T + (-0.0445 + 7.18 \times 10^{-4} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1}, \end{equation} -where $P$ is the hydrogen partial pressure in Pa. This fit is plotted in [YHx_PCT_fit_2D]. +where $P$ is the hydrogen partial pressure in Pa. While in the low pressure region, the atomic fraction $f_{at}$ is determined as: +\begin{equation} +f_{at}(T,P) = 0.5-\left[0.001+\exp(-89.75 + 0.0975 T + (1.20 - 4.41 \times 10^{-3} T) (\log\left(P_{lim}(T) - P\right)))\right]^{-1}, +\end{equation} -The [!param](/InterfaceKernels/ADMatInterfaceReactionYHxPCT/silence_warnings) option can be used to dictate how TMAP8 reacts when the pressure gets out of bounds. -If `silence_warnings = false`, which is the default behavior, then TMAP8 will print a warning stating that the pressure and temperature are outside the bounds of the atomic fraction correlation. -If `silence_warnings = true`, then TMAP8 will let the simulation continue without issuing any warnings. ## Test @@ -59,7 +65,7 @@ To model the interface, the input file employs the [InterfaceDiffusion.md] objec \end{equation} where $\rho$ is the yttrium atomic density. -The results of the test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa) are shown in [YHx_PCT_fit_2D] and show good agreement with [eq:atomic_fraction]. +The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa). While the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa). ## Example Input File Syntax diff --git a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h index 25149ed5d..8513d69ed 100644 --- a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h +++ b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h @@ -21,6 +21,7 @@ * (1962) 838–5. * The fits are from Matthews et al., Metal Hydride Simulations Using SWIFT, LANL technical report * LA-UR-21-27538, 2021. + */ class ADMatInterfaceReactionYHxPCT : public ADInterfaceKernel diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 73fd7df98..0fdc705b5 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -1,10 +1,10 @@ -/************************************************************/ +/*************************************************************/ /* DO NOT MODIFY THIS HEADER */ /* TMAP8: Tritium Migration Analysis Program, Version 8 */ /* */ /* Copyright 2021 - 2025 Battelle Energy Alliance, LLC */ /* ALL RIGHTS RESERVED */ -/************************************************************/ +/*************************************************************/ #include "ADMatInterfaceReactionYHxPCT.h" @@ -53,17 +53,22 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) using std::pow; ADReal r = 0; + // tolerance for the pressure being closed to the plateau region + const Real tolerance = 10; // Pa + // Calculate the equilibrium concentration value based on PCT curve - // (/2 because two atoms for a molecule) (pressure in Pa) + // (2 because two atoms for a molecule auto neighbor_pressure = PhysicalConstants::ideal_gas_constant * _neighbor_temperature[_qp] * _neighbor_value[_qp] / 2; - // Calculate the value of the pressures for the phase transition plateau (pressure in Pa) + // Plateau/limit pressure (Pa) auto limit_pressure = exp(-26.1 + 3.88e-2 * _neighbor_temperature[_qp] - 9.7e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); - // return warning if the PCT curves is used out of bounds (pressure in Pa) - if (!_silence_warnings && ((neighbor_pressure < limit_pressure) || (neighbor_pressure > 1.e6))) + // define atomic fraction variable + ADReal atomic_fraction = 0.0; + +if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", neighbor_pressure, "Pa and temperature ", @@ -71,12 +76,38 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) "K are outside the bounds of the atomic fraction correlation. See " "documentation for YHxPCT material.")); - // Calculate the atomic fraction based on the PCT curve - auto atomic_fraction = + + if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) + { + // High pressure region, near limit + atomic_fraction = 0.5; + } + else if (neighbor_pressure > limit_pressure) + { + // High pressure region (far enough from plateau) + atomic_fraction = 2. - pow(1. + exp(21.6 - 0.0225 * _neighbor_temperature[_qp] + (-0.0445 + 7.18e-4 * _neighbor_temperature[_qp]) * - (log(max(neighbor_pressure - limit_pressure, 1e-10)))), + log(max(neighbor_pressure - limit_pressure, 1e-10))), -1); + } + else if ((neighbor_pressure < limit_pressure) && + (abs(neighbor_pressure - limit_pressure) < tolerance)) + { + // Low pressure region, near limit + atomic_fraction = 1.0; + } + else if (neighbor_pressure < limit_pressure) + { + // Low pressure region (far enough from plateau) + atomic_fraction = + 0.5 - pow(0.001 + exp(-8.97e01 + 9.75e-2 * _neighbor_temperature[_qp] + + (1.20 - 4.41e-3 * _neighbor_temperature[_qp]) * + log(max(limit_pressure - neighbor_pressure, 1e-10))), + -1); + + } + // Convert to concentration auto _surface_equilibrium_concentration = atomic_fraction * _density[_qp]; diff --git a/test/tests/yttrium_hydrogen_system/PCT_data/1000.csv b/test/tests/yttrium_hydrogen_system/PCT_data/1000.csv index b6bb2cacf..7f60a99cf 100644 --- a/test/tests/yttrium_hydrogen_system/PCT_data/1000.csv +++ b/test/tests/yttrium_hydrogen_system/PCT_data/1000.csv @@ -14,22 +14,22 @@ Atom Ratio (-),Partial Pressure (mm Hg) 0.5003812713236798, 9.661704954868043 0.5248298036256153, 11.417576632627881 0.5468295520651542, 13.19528722851941 -0.5663805166422968, 14.913806704747937 -0.5980103139789005, 14.90591251598713 -0.6345062339826738, 14.896809028798605 -0.6783091992516077, 15.052940279008315 -0.7196633806581451, 14.875589174160138 -0.7513010392591545, 15.034559330727195 -0.7877969592629279, 15.025377275076085 -0.8194267565995315, 15.01742402968676 -0.8461825700045595, 14.84411833474094 -0.8778123673411633, 14.836261033487002 -0.9143161486093423, 14.993589543517993 -0.943512884612361, 14.986263468670607 -0.9775757432825496, 14.977720905469436 -1.011638601952738, 14.969183211753325 -1.0432683992893417, 14.961259711053058 -1.0481345219565115, 14.960041083256012 +0.5663805166422968, 14.836261033487002 +0.5980103139789005, 14.84411833474094 +0.6345062339826738, 14.875589174160138 +0.6783091992516077, 14.896809028798605 +0.7196633806581451, 14.90591251598713 +0.7513010392591545, 14.913806704747937 +0.7877969592629279, 14.960041083256012 +0.8194267565995315, 14.961259711053058 +0.8461825700045595, 14.969183211753325 +0.8778123673411633, 14.977720905469436 +0.9143161486093423, 14.986263468670607 +0.943512884612361, 14.993589543517993 +0.9775757432825496, 15.01742402968676 +1.011638601952738, 15.025377275076085 +1.0432683992893417, 15.034559330727195 +1.0481345219565115, 15.052940279008315 1.0798114868795496, 15.987540632145134 1.1212285584013335, 17.27453057131089 1.1455906167948053, 18.05573840599329 @@ -62,7 +62,4 @@ Atom Ratio (-),Partial Pressure (mm Hg) 1.9119538386554096, 524.2537323663885 1.9291896608650534, 700.5286849730287 1.9365517349810544, 765.8515855528643 -0.5712466393094666, 14.912591942103536 -0.5761127619766364, 14.911377278404247 -1.0384022766221719, 14.962478438118127 -1.0651895350848233, 15.464944999627683 + diff --git a/test/tests/yttrium_hydrogen_system/PCT_data/1050.csv b/test/tests/yttrium_hydrogen_system/PCT_data/1050.csv index c57470619..1af2fe32b 100644 --- a/test/tests/yttrium_hydrogen_system/PCT_data/1050.csv +++ b/test/tests/yttrium_hydrogen_system/PCT_data/1050.csv @@ -26,20 +26,20 @@ Atom Ratio (-),Partial Pressure (mm Hg) 0.5399077087558763, 22.547710391605136 0.5594586733330189, 25.48426484330247 0.5716790088517838, 27.54919779324486 -0.5790017766457557, 28.483627797847237 -0.5960332059808501, 28.475508433196833 -0.6325291259846234, 28.45811758738781 -0.6763242299891515, 28.437262591711786 -0.7176862726600947, 28.417580240273985 -0.761473515400217, 28.08162556388147 -0.7931111740012262, 28.38172395731534 +0.5790017766457557, 28.021074736663728 +0.5960332059808501, 28.08162556388147 +0.6325291259846234, 28.276729535554693 +0.6763242299891515, 28.282488362300167 +0.7176862726600947, 28.298619317459913 +0.761473515400217, 28.317065960779317 +0.7931111740012262, 28.351685833131302 0.82474097133783, 28.366700919219717 -0.8563707686744337, 28.351685833131302 -0.8904257660802164, 28.021074736663728 -0.9293626086819804, 28.317065960779317 -0.9682915900193385, 28.298619317459913 -1.0023544486895273, 28.282488362300167 -1.0145197553574516, 28.276729535554693 +0.8563707686744337, 28.38172395731534 +0.8904257660802164, 28.417580240273985 +0.9293626086819804, 28.437262591711786 +0.9682915900193385, 28.45811758738781 +1.0023544486895273, 28.475508433196833 +1.0145197553574516, 28.483627797847237 1.0388975362797352, 30.222550814781602 1.068133578604783, 31.9411986552508 1.102243604861406, 34.13362375347649 @@ -72,7 +72,3 @@ Atom Ratio (-),Partial Pressure (mm Hg) 1.8658671760766001, 641.3779884427049 1.878111095388583, 716.9523738731084 1.8854653082401773, 775.1085545978324 -0.5741277927141802, 28.169828844760538 -0.5838678993129256, 28.4813077431683 -1.0096536326902819, 28.279032925527343 -1.0267086458185937, 29.233455068878477 diff --git a/test/tests/yttrium_hydrogen_system/PCT_data/1100.csv b/test/tests/yttrium_hydrogen_system/PCT_data/1100.csv index 71525be9a..a44279555 100644 --- a/test/tests/yttrium_hydrogen_system/PCT_data/1100.csv +++ b/test/tests/yttrium_hydrogen_system/PCT_data/1100.csv @@ -30,16 +30,16 @@ Atom Ratio (-),Partial Pressure (mm Hg) 0.5427259720453438, 38.954870591321125 0.5573950914265051, 43.05998403229226 0.5769460560036477, 48.668003010889905 -0.5916151753848089, 53.796698608449915 -0.635410279389337, 53.75727471073713 -0.684071506061035, 53.71350426360323 -0.7278666100655631, 53.67414133329971 -0.7619294687357515, 53.643545665102174 -0.8154568180746191, 53.59550199070021 -0.8714172287470716, 53.54532051887158 -0.91034621008443, 53.510439382866785 -0.9444090687546185, 53.479937029074186 -0.976038866091222, 53.45162898363805 +0.5916151753848089, 53.45162898363805 +0.635410279389337, 53.479937029074186 +0.684071506061035, 53.510439382866785 +0.7278666100655631, 53.54532051887158 +0.7619294687357515, 53.59550199070021 +0.8154568180746191, 53.643545665102174 +0.8714172287470716, 53.67414133329971 +0.91034621008443, 53.71350426360323 +0.9444090687546185, 53.75727471073713 +0.976038866091222, 53.796698608449915 1.002841847082685, 56.49353181939432 1.0345188120057232, 60.373673467170235 1.0661957769287613, 64.52031463660713 @@ -71,8 +71,3 @@ Atom Ratio (-),Partial Pressure (mm Hg) 1.7757810166187131, 587.4849499543402 1.7977729037938461, 671.4214149099407 1.8173395908998007, 775.9929751479735 -0.5867254689244219, 52.029732360862724 -0.5964812980519788, 53.792316747993 -0.6013474207191485, 53.787935244448335 -0.9711727434240522, 53.45598309206024 -0.9882277565523638, 55.260131561070004 diff --git a/test/tests/yttrium_hydrogen_system/PCT_data/1150.csv b/test/tests/yttrium_hydrogen_system/PCT_data/1150.csv index 01991c3b9..143675529 100644 --- a/test/tests/yttrium_hydrogen_system/PCT_data/1150.csv +++ b/test/tests/yttrium_hydrogen_system/PCT_data/1150.csv @@ -30,17 +30,17 @@ Atom Ratio (-),Partial Pressure (mm Hg) 0.5455442353348113, 67.30093284112601 0.5699770451079351, 77.77648448455122 0.5870870870870871, 86.93390519466453 -0.6041892678018332, 96.0911962129842 -0.6504174331399463, 96.01686695668666 -0.6917794758108895, 95.9504105699897 -0.7307084571482477, 95.88790540075408 -0.7672043771520212, 95.82934378519286 -0.8037081584202002, 96.8455491378044 -0.837763155825983, 95.71622605709229 -0.8791251984969264, 95.64997775370932 -0.9229203025014545, 95.57988246837148 +0.6041892678018332, 95.57988246837148 +0.6504174331399463, 95.64997775370932 +0.6917794758108895, 95.71622605709229 +0.7307084571482477, 95.82934378519286 +0.7672043771520212, 95.88790540075408 +0.8037081584202002, 95.9504105699897 +0.837763155825983, 96.01686695668666 +0.8791251984969264, 96.0911962129842 +0.9229203025014545, 96.60524527949393 0.9423926544345393, 96.62098462559449 -0.9521248997688787, 96.60524527949393 +0.9521248997688787, 96.8455491378044 0.9813688033583321, 103.24458202382107 1.0106127069477855, 110.34021689437361 1.0398644718016445, 119.2468362939784 @@ -62,9 +62,3 @@ Atom Ratio (-),Partial Pressure (mm Hg) 1.5738054808735438, 563.7401394031765 1.6006477681870352, 630.0123853764603 1.6323640394321024, 711.9185511096462 -1.6470095750200464, 761.0321426711316 -0.5968665000078613, 92.9388415495683 -0.611488451802588, 96.0794561903707 -0.6236537584705124, 96.05989267336636 -0.9472587771017089, 96.61311463202999 -0.9667468515636057, 99.86975603349624 diff --git a/test/tests/yttrium_hydrogen_system/PCT_data/1200.csv b/test/tests/yttrium_hydrogen_system/PCT_data/1200.csv index 465bb5e7e..aab4bc0bd 100644 --- a/test/tests/yttrium_hydrogen_system/PCT_data/1200.csv +++ b/test/tests/yttrium_hydrogen_system/PCT_data/1200.csv @@ -1,65 +1,59 @@ Atom Ratio (-),Partial Pressure (mm Hg) -0.07085750672138103, 1.526345651479696 -0.07824316463059916, 1.7254842313400565 -0.09053425152901601, 2.0623675543399336 -0.10280961589862114, 2.4106169253985046 -0.11265191893464149, 2.817786104945558 -0.12737606716664313, 3.367793142047262 -0.13965143153624832, 3.9364754029300406 -0.159265286228637, 4.864620436370592 -0.17153278933383648, 5.6229552124178195 -0.18378456991022435, 6.356050654462431 -0.19605207301542382, 7.346881144249356 -0.21075263745420814, 8.491824118111442 -0.2230201405594076, 9.815595545928119 -0.24260255019417326, 11.600379434416185 -0.259751898495354, 13.71025152690354 -0.28176736946370456, 16.20254642004138 -0.29890099523607383, 18.726799600719023 -0.3135779758816408, 20.93254970037502 -0.32583761772243447, 23.927169485602825 -0.34784522742637924, 27.96293211464387 -0.364963130669937, 31.606038006865116 -0.39430923069666524, 39.051770150718724 -0.41631684040061, 45.638578283916544 -0.4407575114381398, 53.33420202002972 -0.4603163372796881, 60.956768111341006 -0.48230822445482135, 69.66591994711467 -0.5018670502963698, 79.6226280067844 -0.5238510762070971, 89.98880437925631 -0.543425624577457, 105.17137502992564 -0.5654096504881846, 118.86377692857565 -0.5825275537317421, 134.34975401870315 -0.6045194409068755, 153.54487283980805 -0.6191649764948195, 164.13757359084258 -0.6605270191657626, 164.02396865446224 -0.7091882458374604, 163.89041645176374 -0.765148656509913, 163.73696584470378 -0.8259751898495356, 163.57033466150568 -0.8746364165212335, 163.43715181835555 -0.930596827193686, 163.28412560299986 -0.9647147147147148, 176.44998331184962 -0.9915255569705832, 188.58444689883783 -1.0232025218936216, 201.53698045390533 -1.0548873480810654, 217.79609661472335 -1.0914382969356793, 235.3477555157094 -1.1304301683882836, 257.1572728210248 -1.1621149945757274, 277.90358925872937 -1.186500636762417, 300.36032392982514 -1.218185462949861, 324.59207229619 -1.245004166470135, 350.8073054551093 -1.2693898086568245, 379.15521776635694 -1.2962085121770988, 409.77716847159775 -1.3303342609625333, 447.78741476314264 -1.3571608257472134, 489.38321887320626 -1.3815543291983083, 534.864717836927 -1.4132548779145642, 591.0609048728289 -1.4425223652972345, 653.188012362074 -1.4693410688175086, 705.9418455643155 -1.491293649670613, 763.0184192342664 -0.6118422087008475, 158.75289876169367 -0.6240310991619892, 164.12420422131214 -0.631330283162744, 164.10415220879793 -0.9208645818593464, 163.31072856185742 -0.9257307045265162, 163.29742654068906 -0.9452187789884126, 168.80186723749065 +0.07085750672138103,1.526345651479696 +0.07824316463059916,1.7254842313400565 +0.09053425152901601,2.0623675543399336 +0.10280961589862114,2.4106169253985046 +0.11265191893464149,2.817786104945558 +0.12737606716664313,3.367793142047262 +0.13965143153624832,3.9364754029300406 +0.159265286228637,4.864620436370592 +0.17153278933383648,5.6229552124178195 +0.18378456991022435,6.356050654462431 +0.19605207301542382,7.346881144249356 +0.21075263745420814,8.491824118111442 +0.2230201405594076,9.815595545928119 +0.24260255019417326,11.600379434416185 +0.259751898495354,13.71025152690354 +0.28176736946370456,16.20254642004138 +0.29890099523607383,18.726799600719023 +0.3135779758816408,20.93254970037502 +0.32583761772243447,23.927169485602825 +0.34784522742637924,27.96293211464387 +0.364963130669937,31.606038006865116 +0.39430923069666524,39.051770150718724 +0.41631684040061,45.638578283916544 +0.4407575114381398,53.33420202002972 +0.4603163372796881,60.956768111341006 +0.48230822445482135,69.66591994711467 +0.5018670502963698,79.6226280067844 +0.5238510762070971,89.98880437925631 +0.543425624577457,105.17137502992564 +0.5654096504881846,118.86377692857565 +0.5825275537317421,134.34975401870315 +0.6045194409068755,153.54487283980805 +0.6191649764948195,163.28412560299986 +0.6605270191657626,163.43715181835555 +0.7091882458374604,163.57033466150568 +0.765148656509913,163.73696584470378 +0.8259751898495356,163.89041645176374 +0.8746364165212335,164.02396865446224 +0.930596827193686,164.13757359084258 +0.9647147147147148,176.44998331184962 +0.9915255569705832,188.58444689883783 +1.0232025218936216,201.53698045390533 +1.0548873480810654,217.79609661472335 +1.0914382969356793,235.3477555157094 +1.1304301683882836,257.1572728210248 +1.1621149945757274,277.90358925872937 +1.186500636762417,300.36032392982514 +1.218185462949861,324.59207229619 +1.245004166470135,350.8073054551093 +1.2693898086568245,379.15521776635694 +1.2962085121770988,409.77716847159775 +1.3303342609625333,447.78741476314264 +1.3571608257472134,489.38321887320626 +1.3815543291983083,534.864717836927 +1.4132548779145642,591.0609048728289 +1.4425223652972345,653.188012362074 +1.4693410688175086,705.9418455643155 +1.491293649670613,763.0184192342664 diff --git a/test/tests/yttrium_hydrogen_system/PCT_data/1250.csv b/test/tests/yttrium_hydrogen_system/PCT_data/1250.csv index 825a5ef91..d368d0e41 100644 --- a/test/tests/yttrium_hydrogen_system/PCT_data/1250.csv +++ b/test/tests/yttrium_hydrogen_system/PCT_data/1250.csv @@ -1,72 +1,65 @@ Atom Ratio (-),Partial Pressure (mm Hg) -0.07095970315865602, 1.7646435672521514 -0.07594374479191235, 2.0860209426173517 -0.09070719934594285, 2.6362609508044197 -0.10055736364636891, 3.1161236896815496 -0.10795874408439848, 3.602182632813877 -0.11779318585601312, 4.163888391776517 -0.12762762762762764, 4.813183646279336 -0.13990299199723288, 5.62593313609695 -0.14973743376884746, 6.503212098384281 -0.15956401427605615, 7.433867245836531 -0.17181579485244408, 8.40306119969415 -0.1865478043488515, 10.155969339089001 -0.20125623005204157, 11.870412937807135 -0.22083863968680723, 14.028827234929176 -0.23066522019401603, 16.036450557279213 -0.24535006210398885, 18.126472108352193 -0.26249154914076384, 21.185564733919342 -0.2845384651667374, 26.17964633454068 -0.3065460748706822, 30.5953311225815 -0.3212309167806551, 34.58280336152927 -0.3359000361618162, 38.22718283836687 -0.3481360942093926, 42.25733263706621 -0.3652539974529504, 47.76276164173871 -0.3799309780985174, 53.38853425090715 -0.3994898039400657, 61.0188655473788 -0.42393833624200117, 72.10813998953559 -0.44105623948555894, 81.50263369269837 -0.4630402653962863, 92.1135705184397 -0.4777172460418534, 102.96323632801642 -0.4972760718834017, 117.67882302772674 -0.5119373300001572, 128.6364200306006 -0.5266064493813186, 142.19228836876107 -0.5437086300960647, 157.17028990036007 -0.5583856107416317, 175.68271006837273 -0.5779365753187743, 198.56316379859334 -0.5926056946999355, 219.48800067311157 -0.6097078754146817, 242.60804218846926 -0.6292431174630128, 268.15254055302887 -0.6511406694652768, 268.0542672749601 -0.6827704668018805, 267.91238056381377 -0.716833325472069, 267.75966348072467 -0.7508961841422575, 267.60703345037774 -0.7946912881467854, 267.41092267431014 -0.8238880241498043, 267.2802620057069 -0.8579508828199929, 267.1279052467733 -0.8871476188230114, 266.9973828643924 -0.9139112934924454, 266.87779337256967 -0.9309741678851626, 278.9809194112853 -0.9529031649450497, 291.609177957943 -0.9748478845337485, 311.6885259305453 -0.9943359589956449, 322.1949438405097 -1.0211546625159191, 348.2165762101892 -1.043091520840212, 368.0633698081898 -1.065028379164505, 389.04134222716607 -1.0894061600867884, 415.8126462159379 -1.113783941009072, 444.4261778537208 -1.1405947832649403, 474.98936165827354 -1.1674213480496203, 519.1120051058406 -1.2015470968350552, 567.2639683803345 -1.2234996776881593, 613.1282047689388 -1.2478774586104429, 655.3197144424139 -1.2673812556011508, 692.6982303054217 -1.2869007751206705, 748.7345292951388 -1.3039636495133877, 782.6902521114864 -0.6194794270710502, 256.48784538497847 -0.6243612722670314, 262.25534763080515 -0.6365423014637674, 268.11977879113977 -0.6414084241309373, 268.09793984029716 -0.6316761787965978, 268.1416195209583 -0.9041790481581058, 266.92127426166957 -0.9236592613555965, 272.8567021161355 +0.07095970315865602,1.7646435672521514 +0.07594374479191235,2.0860209426173517 +0.09070719934594285,2.6362609508044197 +0.10055736364636891,3.1161236896815496 +0.10795874408439848,3.602182632813877 +0.11779318585601312,4.163888391776517 +0.12762762762762764,4.813183646279336 +0.13990299199723288,5.62593313609695 +0.14973743376884746,6.503212098384281 +0.15956401427605615,7.433867245836531 +0.17181579485244408,8.40306119969415 +0.1865478043488515,10.155969339089001 +0.20125623005204157,11.870412937807135 +0.22083863968680723,14.028827234929176 +0.23066522019401603,16.036450557279213 +0.24535006210398885,18.126472108352193 +0.26249154914076384,21.185564733919342 +0.2845384651667374,26.17964633454068 +0.3065460748706822,30.5953311225815 +0.3212309167806551,34.58280336152927 +0.3359000361618162,38.22718283836687 +0.3481360942093926,42.25733263706621 +0.3652539974529504,47.76276164173871 +0.3799309780985174,53.38853425090715 +0.3994898039400657,61.0188655473788 +0.42393833624200117,72.10813998953559 +0.44105623948555894,81.50263369269837 +0.4630402653962863,92.1135705184397 +0.4777172460418534,102.96323632801642 +0.4972760718834017,117.67882302772674 +0.5119373300001572,128.6364200306006 +0.5266064493813186,142.19228836876107 +0.5437086300960647,157.17028990036007 +0.5583856107416317,175.68271006837273 +0.5779365753187743,198.56316379859334 +0.5926056946999355,219.48800067311157 +0.6097078754146817,242.60804218846926 +0.6292431174630128,266.87779337256967 +0.6511406694652768,266.9973828643924 +0.6827704668018805,267.1279052467733 +0.716833325472069,267.2802620057069 +0.7508961841422575,267.41092267431014 +0.7946912881467854,267.60703345037774 +0.8238880241498043,267.75966348072467 +0.8579508828199929,267.91238056381377 +0.8871476188230114,268.0542672749601 +0.9139112934924454,268.15254055302887 +0.9309741678851626,278.9809194112853 +0.9529031649450497,291.609177957943 +0.9748478845337485,311.6885259305453 +0.9943359589956449,322.1949438405097 +1.0211546625159191,348.2165762101892 +1.043091520840212,368.0633698081898 +1.065028379164505,389.04134222716607 +1.0894061600867884,415.8126462159379 +1.113783941009072,444.4261778537208 +1.1405947832649403,474.98936165827354 +1.1674213480496203,519.1120051058406 +1.2015470968350552,567.2639683803345 +1.2234996776881593,613.1282047689388 +1.2478774586104429,655.3197144424139 +1.2673812556011508,692.6982303054217 +1.2869007751206705,748.7345292951388 +1.3039636495133877,782.6902521114864 diff --git a/test/tests/yttrium_hydrogen_system/PCT_data/1300.csv b/test/tests/yttrium_hydrogen_system/PCT_data/1300.csv index 08f879d8a..f878c2030 100644 --- a/test/tests/yttrium_hydrogen_system/PCT_data/1300.csv +++ b/test/tests/yttrium_hydrogen_system/PCT_data/1300.csv @@ -1,62 +1,54 @@ Atom Ratio (-),Partial Pressure (mm Hg) -0.07110120591795982, 2.157215084283449 -0.07856547647123563, 2.726567442192251 -0.08843136330047324, 3.29560744085978 -0.09830511139411663, 4.028108633556257 -0.10814741443013692, 4.708482885545868 -0.1155487948681666, 5.442921066765478 -0.12540682043299844, 6.505861250955543 -0.13524126220461297, 7.520351659738333 -0.1475323491030297, 8.988624166229291 -0.15740609719667314, 10.9864889121426 -0.16968146156627834, 12.841656700126991 -0.18927959372985548, 15.51920730495442 -0.19912975803028166, 18.34407535160397 -0.21383818373347174, 21.44076474785039 -0.2285544707010676, 25.341434027440897 -0.24081411254186125, 28.96679074751883 -0.2579555995786363, 33.85533692641103 -0.2775380092134019, 40.01130164631643 -0.29711255758376176, 46.76185709886194 -0.316679244689716, 54.0448544055711 -0.3338050091976794, 61.771503258859696 -0.3533481125104162, 69.04168192245405 -0.36803295442038897, 78.03984536422355 -0.39004056412433374, 91.20271829353456 -0.4144812351618634, 106.58141390783481 -0.43647312233699675, 121.80915227643237 -0.4609137933745264, 142.34873608429785 -0.4780238353536782, 159.10890816607565 -0.49758266119522665, 181.84887843425028 -0.5220154709683505, 210.15409259575236 -0.5440230806722953, 245.60049313001952 -0.5708889517790041, 283.8172395731534 -0.5928808389541373, 324.3674115989709 -0.61243180353128, 366.6121694911575 -0.6344158294420075, 414.34189789092954 -0.6879431787808751, 413.9708093100662 -0.7195729761174787, 413.7516859316521 -0.7487697121204976, 413.54952114579 -0.7755333867899313, 413.3642902025245 -0.80959624546012, 413.1286617163751 -0.8533913494646479, 412.82590815485486 -0.8777298240649025, 417.28861511035126 -0.8947769759288084, 426.5850783999604 -0.9142807729195166, 450.9168919689486 -0.9386506925773943, 476.59773489538236 -0.9581466283036963, 498.1915410357376 -0.9825244092259799, 532.4738543584041 -1.0044612675502729, 562.8224919758279 -1.0263981258745658, 594.9008667393941 -1.05321682939484, 642.9472186348459 -1.0775946103171234, 687.1906796003857 -1.1019645299750012, 726.3279047024821 -1.121476188230115, 776.3723213825349 -0.624644277785639, 391.9198451415597 -0.6295339842460261, 405.2297182987328 -0.6368488907755924, 414.32502301387035 -0.6441480747763472, 414.2744025061523 -0.6514472587771017, 414.2237881830377 -0.668478688112196, 414.10571214275944 -0.8655645173969779, 417.373599932739 -0.9045328050563655, 441.0362809115479 +0.07110120591795982,2.157215084283449 +0.07856547647123563,2.726567442192251 +0.08843136330047324,3.29560744085978 +0.09830511139411663,4.028108633556257 +0.10814741443013692,4.708482885545868 +0.1155487948681666,5.442921066765478 +0.12540682043299844,6.505861250955543 +0.13524126220461297,7.520351659738333 +0.1475323491030297,8.988624166229291 +0.15740609719667314,10.9864889121426 +0.16968146156627834,12.841656700126991 +0.18927959372985548,15.51920730495442 +0.19912975803028166,18.34407535160397 +0.21383818373347174,21.44076474785039 +0.2285544707010676,25.341434027440897 +0.24081411254186125,28.96679074751883 +0.2579555995786363,33.85533692641103 +0.2775380092134019,40.01130164631643 +0.29711255758376176,46.76185709886194 +0.316679244689716,54.0448544055711 +0.3338050091976794,61.771503258859696 +0.3533481125104162,69.04168192245405 +0.36803295442038897,78.03984536422355 +0.39004056412433374,91.20271829353456 +0.4144812351618634,106.58141390783481 +0.43647312233699675,121.80915227643237 +0.4609137933745264,142.34873608429785 +0.4780238353536782,159.10890816607565 +0.49758266119522665,181.84887843425028 +0.5220154709683505,210.15409259575236 +0.5440230806722953,245.60049313001952 +0.5708889517790041,283.8172395731534 +0.5928808389541373,324.3674115989709 +0.61243180353128,366.6121694911575 +0.6344158294420075,412.82590815485486 +0.6879431787808751,413.1286617163751 +0.7195729761174787,413.3642902025245 +0.7487697121204976,413.54952114579 +0.7755333867899313,413.7516859316521 +0.80959624546012,413.9708093100662 +0.8533913494646479,414.34189789092954 +0.8777298240649025,417.28861511035126 +0.8947769759288084,426.5850783999604 +0.9142807729195166,450.9168919689486 +0.9386506925773943,476.59773489538236 +0.9581466283036963,498.1915410357376 +0.9825244092259799,532.4738543584041 +1.0044612675502729,562.8224919758279 +1.0263981258745658,594.9008667393941 +1.05321682939484,642.9472186348459 +1.0775946103171234,687.1906796003857 +1.1019645299750012,726.3279047024821 +1.121476188230115,776.3723213825349 diff --git a/test/tests/yttrium_hydrogen_system/PCT_data/1350.csv b/test/tests/yttrium_hydrogen_system/PCT_data/1350.csv deleted file mode 100644 index 3e2a6708a..000000000 --- a/test/tests/yttrium_hydrogen_system/PCT_data/1350.csv +++ /dev/null @@ -1,35 +0,0 @@ -Atom Ratio (-),Partial Pressure (mm Hg) -0.05139301605270191, 1.5268430497199168 -0.05395185761677912, 1.8252410213064758 -0.06141612817005487, 2.306975683187866 -0.06888825998773646, 2.9485757024523576 -0.07636039180541798, 3.768613053206784 -0.0886986462902693, 4.816321152069204 -0.101060484568338, 6.36485825491596 -0.11343804537521818, 8.6011193460386 -0.12333537726207888, 10.87076436516017 -0.14055547694291154, 14.205336808592754 -0.15530320896813044, 17.556111436871777 -0.17006666352216093, 22.18697333446944 -0.1921450246057576, 28.668678177027218 -0.2093022341713442, 34.263156239409 -0.22400279861012845, 39.60274990213706 -0.23870336304891282, 45.77446948706063 -0.2558448500856878, 53.49954368848751 -0.27786032105403835, 63.224867783262624 -0.29743486942439823, 73.89192829840243 -0.3170094177947581, 86.35869491057557 -0.34146581136109944, 103.19833824807607 -0.36348914359385576, 123.32667583224627 -0.38548889203339465, 142.5285735236135 -0.40262251780576386, 164.73361436888518 -0.4319607565680863, 201.2826883242911 -0.4490786598116442, 227.5064814812445 -0.47108626951558896, 265.87968548178856 -0.49065295662154307, 307.2895257535013 -0.5150936276590729, 359.1049997925116 -0.5395342986966024, 419.657652045793 -0.5688803987233307, 518.520358866964 -0.5908801471628697, 599.2537023602871 -0.6079980504064275, 677.3265126454743 -0.6275411537191642, 757.0442546581 diff --git a/test/tests/yttrium_hydrogen_system/PCT_data/900.csv b/test/tests/yttrium_hydrogen_system/PCT_data/900.csv index cd267c667..64e586de7 100644 --- a/test/tests/yttrium_hydrogen_system/PCT_data/900.csv +++ b/test/tests/yttrium_hydrogen_system/PCT_data/900.csv @@ -7,14 +7,11 @@ Atom Ratio (-),Partial Pressure (mm Hg) 0.5043276260553747, 2.6180712594816593 0.5141227615049605, 2.8620846061847085 0.5263430970237253, 3.0939929168686966 -0.5336894486109147, 3.3078443721911786 -0.5920829206169521, 3.304612645062898 -0.7380666006320457, 3.2965471339514663 -0.8183576246403472, 3.2921194967969294 -0.9083808939829883, 3.2871622477129248 -0.9984041633256293, 3.2822124632177707 +0.5336894486109147, 3.2921194967969294 +0.5920829206169521, 3.2965471339514663 +0.7380666006320457, 3.304612645062898 +0.9083808939829883, 3.3078443721911786 1.0762699872647516, 3.3147222898660633 -1.1151989686021098, 3.312562973647753 1.1395453044667703, 3.3859473736056573 1.1687734855274123, 3.5387821473358247 1.1931276826564787, 3.657769697541484 @@ -68,8 +65,5 @@ Atom Ratio (-),Partial Pressure (mm Hg) 1.9874966589626277, 618.9994319322897 1.9924964231246953, 748.2467796525038 1.9925200069179128, 773.7207870022854 -0.5385555712780844, 3.3075749409281627 -0.548287816612424, 3.3070361442376663 -1.1030336619341854, 3.3132376088181594 -1.1103328459349402, 3.312832811230196 -0.5555870006131787, 3.3066321043188505 + + diff --git a/test/tests/yttrium_hydrogen_system/PCT_data/950.csv b/test/tests/yttrium_hydrogen_system/PCT_data/950.csv index ae77bc5cb..32e027ae4 100644 --- a/test/tests/yttrium_hydrogen_system/PCT_data/950.csv +++ b/test/tests/yttrium_hydrogen_system/PCT_data/950.csv @@ -14,23 +14,21 @@ Atom Ratio (-),Partial Pressure (mm Hg) 0.5048150244485323, 5.229528961819395 0.5219250664276842, 5.8452548735326495 0.5366020470732513, 6.533742591386716 -0.5512711664544125, 7.222276634103393 -0.587767086458186, 7.217865773464031 -0.6510266811313933, 7.210226662155179 -0.716727198402591, 7.2831258619675685 -0.7580813798091286, 7.197317349183555 -0.8043095451472415, 7.191750020781102 -0.8627030171532788, 7.1847237610702805 -0.9065059824222128, 7.2600257872329825 -0.9551672090939107, 7.254114502172106 -1.0013953744320239, 7.24850323956644 -1.0403243557693822, 7.243781332500047 -1.0768202757731555, 7.239357338297333 -1.0987178277754195, 7.236704238776895 +0.5512711664544125, 7.1847237610702805 +0.587767086458186,7.191750020781102 +0.6510266811313933,7.210226662155179 +0.716727198402591,7.217865773464031 +0.8043095451472415,7.222276634103393 +0.8627030171532788,7.236704238776895 +0.9065059824222128,7.23935733829733 +0.9551672090939107,7.243781332500047 +1.0013953744320239,7.24850323956644 +1.0403243557693822,7.254114502172106 +1.0768202757731555, 7.2600257872329825 +1.0987178277754195,7.2831258619675685 1.1230798861688913, 7.563970442930696 1.1498750058959484, 7.905714650904564 1.1791110482209959, 8.355284228780738 -1.2107801518796284, 8.83005957678883 1.240016194204676, 9.33219332836615 1.2716852978633084, 9.862479936677069 1.2936142949231957, 10.308911709912326 @@ -69,6 +67,3 @@ Atom Ratio (-),Partial Pressure (mm Hg) 1.9507727622910873, 448.13405912442715 1.9607015392355711, 592.2416396335548 1.9706145936512431, 765.4150300641672 -0.5585703504551672, 7.221394246388938 -0.5658695344559219, 7.220511966480943 -1.0889855824410801, 7.237883274059213 diff --git a/test/tests/yttrium_hydrogen_system/YHx_PCT.i b/test/tests/yttrium_hydrogen_system/YHx_PCT.i index e3c4f1312..79be9844a 100644 --- a/test/tests/yttrium_hydrogen_system/YHx_PCT.i +++ b/test/tests/yttrium_hydrogen_system/YHx_PCT.i @@ -21,7 +21,7 @@ reaction_rate_Ea = '${units 1.52 eV -> J}' # Domain size and mesh parameters domain_length = '${units 1 m}' -num_nodes = 8 +num_nodes = 100 # time simulation_time = '${units 1e9 s}' @@ -308,8 +308,8 @@ output_file_base = 'YHx_PCT_out' dtmax = ${dt_max} nl_max_its = 16 l_max_its = 30 - nl_rel_tol = 1e-7 - nl_abs_tol = 4e-12 + nl_rel_tol = 1e-4 + nl_abs_tol = 4e-9 scheme = 'bdf2' solve_type = 'Newton' petsc_options_iname = '-pc_type -pc_factor_mat_solver_type -snes_type' diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index a720c8da4..a8266acbe 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -1,8 +1,8 @@ import matplotlib.pyplot as plt import numpy as np import pandas as pd -from mpl_toolkits.mplot3d import Axes3D -import os +import matplotlib.pyplot as plt +from matplotlib.lines import Line2D from yhx_pct_metrics import ( atom_ratio_eq_upper_func, @@ -15,140 +15,140 @@ script_folder = os.path.dirname(__file__) os.chdir(script_folder) -# ============================================================================= # -# General parameters -mmHg_to_Pa = 133.322 # 1 mmHg = 133.322 Pa -C_to_K = 273.15 # 0 C = 273.15 K -temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300, 1350] # C -temperature_list = [x + 273.15 for x in temperature_list] # K - -# ============================================================================ # -# Extract data from experiments -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - folderPath = "../../../../../test/tests/yttrium_hydrogen_system/" -else: # if in test folder - folderPath = "" -folderNameExpData = "PCT_data" -list_expData = [] -for temperature in temperature_list: - # Read the CSV file into a DataFrame - expData = pd.read_csv( - folderPath + folderNameExpData + "/" + str(int(temperature - C_to_K)) + ".csv" - ) - # Update units from mm HG to Pa - expData["Partial Pressure (Pa)"] = expData["Partial Pressure (mm Hg)"] * mmHg_to_Pa - # Delete column with pressure in mm Hg - expData = expData.drop(columns=["Partial Pressure (mm Hg)"]) - # Add a column for temperature - expData["Temperature (K)"] = temperature - # Organize by increasing order of atom ratio - expData = expData.sort_values(by="Atom Ratio (-)") - print(expData) - list_expData.append(expData) - -# ============================================================================ # -# Identify plateau region - - -# Method to calculate the numerical derivative -def calculate_derivative(expData, x_col, y_col): - x = expData.iloc[:, x_col] - y = expData.iloc[:, y_col] - dy_dx = np.gradient(y, x) - return dy_dx - - -# List to store plateau positions for each temperature -plateau_positions = {} - -# Loop through each temperature and calculate the derivative -for i, temperature in enumerate(temperature_list): - x_col = 0 # atom ratio - y_col = 1 # pressure - dy_dx = calculate_derivative(list_expData[i], x_col, y_col) # derivative - dy_dx_y = dy_dx / list_expData[i].iloc[:, y_col] +TEMPERATURES_C = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] +TEMPERATURES_K = [int(t + 273.15) for t in TEMPERATURES_C] + +ATOM_RATIO_LOW = 0.65 +ATOM_RATIO_HIGH = 1.0 +FIG_DPI = 300 +N_SMOOTH = 400 + +MMHG_TO_PA = 133.322 + +COL_PRESSURE_EXP_LOG = "Partial Pressure" +COL_PRESSURE_PA = "Partial Pressure (Pa)" +COL_PRESSURE_MMHG = "Partial Pressure (mm Hg)" +COL_ATOM_RATIO = "Atom Ratio" +COL_TMAP_T = "temperature" +COL_TMAP_P = "pressure_H2_enclosure_1_at_interface" +COL_TMAP_AF = "atomic_fraction_H_enclosure_2_at_interface" + +if "/tmap8/doc/" in script_folder.lower(): + root = "../../../../../test/tests/yttrium_hydrogen_system/" +else: + root = "" + +exp_data_dir = os.path.join(root, "PCT_data") +gold_dir = os.path.join(root, "gold") + +# ------------------------------------------------------------------------------ +# Models +# ------------------------------------------------------------------------------ + +def p0_lim_func(T): + return np.exp(-26.1 + 3.88e-2 * T - 9.7e-6 * T**2) + +def atom_ratio_eq_lower_func(T, P): + p0 = p0_lim_func(T) + arg = np.maximum(p0 - P, 1e-12) + with np.errstate(divide="ignore", invalid="ignore"): + return 0.5 - ( + 0.001 + np.exp( + -8.97e01+ 9.75e-2*T + + (1.20 - 4.41e-3*T)*np.log(arg) + ) + )**(-1) + +def atom_ratio_eq_upper_func(T, P): + p0 = p0_lim_func(T) + arg = np.maximum(P - p0, 1e-12) + with np.errstate(divide="ignore", invalid="ignore"): + return 2.0 - ( + 1.0 + np.exp( + 21.6 - 0.0225*T + + (-0.0445 + 7.18e-4*T)*np.log(arg) + ) + )**(-1) + +def rmse(y_true, y_pred): + return np.sqrt(np.mean((y_true - y_pred)**2)) + +# ------------------------------------------------------------------------------ +# Load experimental data +# ------------------------------------------------------------------------------ + +data_by_temp = {} + +for T in TEMPERATURES_K: + path_k = os.path.join(exp_data_dir, f"{int(T)}.csv") + path_c = os.path.join(exp_data_dir, f"{int(round(T - 273.15))}.csv") + f = path_k if os.path.exists(path_k) else path_c + + if not os.path.exists(f): + print(f"WARNING: missing experimental CSV for {T} K -> tried {path_k} and {path_c}") + continue + + df = pd.read_csv(f) + + # Pressure columns accepted: log10(Pa), Pa, or mmHg + if COL_PRESSURE_EXP_LOG in df.columns: + df[COL_PRESSURE_PA] = 10**df[COL_PRESSURE_EXP_LOG] + elif COL_PRESSURE_PA in df.columns: + df[COL_PRESSURE_PA] = df[COL_PRESSURE_PA].astype(float) + elif COL_PRESSURE_MMHG in df.columns: + df[COL_PRESSURE_PA] = df[COL_PRESSURE_MMHG].astype(float) * MMHG_TO_PA + else: + raise ValueError(f"CSV {f} missing pressure columns") - # Identify the range of derivatives that correspond to the plateau region - plateau_threshold = 1 # Define a threshold for the plateau region - plateau_edges = np.where(dy_dx_y < plateau_threshold)[0] + # Atom ratio harmonization + if COL_ATOM_RATIO not in df.columns: + if "Atom Ratio (-)" in df.columns: + df[COL_ATOM_RATIO] = df["Atom Ratio (-)"] + else: + raise ValueError(f"CSV {f} missing atom ratio column") - # Find the start and end indices of the plateau region - if len(plateau_edges) > 0: - start_index = plateau_edges[0] - end_index = plateau_edges[-1] - else: - start_index = end_index = None - - # Store the plateau edges - plateau_positions[temperature] = { - "start_index": int(start_index) if start_index is not None else None, - "start": ( - list_expData[i].iloc[start_index, [x_col, y_col]] - if start_index is not None - else None - ), - "end_index": int(end_index) if end_index is not None else None, - "end": ( - list_expData[i].iloc[end_index, [x_col, y_col]] - if end_index is not None - else None - ), - } + df = df[[COL_PRESSURE_PA, COL_ATOM_RATIO]].dropna().sort_values(COL_PRESSURE_PA) + data_by_temp[T] = df.reset_index(drop=True) -# ============================================================================ # -# Fit the plateau pressure as a function of temperature - -# Calculate the average pressure on the plateau for each temperature -average_plateau_pressures = [ - ( - list_expData[i] - .iloc[ - plateau_positions[temperature]["start_index"] : plateau_positions[ - temperature - ]["end_index"] - + 1, - 1, - ] - .mean() - if plateau_positions[temperature]["start_index"] is not None - and plateau_positions[temperature]["end_index"] is not None - else None - ) - for i, temperature in enumerate(temperature_list) -] +# ------------------------------------------------------------------------------ +# Raw plot +# ------------------------------------------------------------------------------ +fig = plt.figure(figsize=(10, 6)) +for T in TEMPERATURES_K: + df = data_by_temp.get(T) + if df is None: continue + plt.scatter(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA], s=16, label=f"{T}.15 K") + plt.plot(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA]) p0_lim = p0_lim_func(temperature_list) -# Plot the fit along with the data from the plateau pressure as a function of temperature -# Extract the plateau pressures for each temperature -plateau_pressures = average_plateau_pressures -# Filter out None values -filtered_temperatures = [ - temperature - for temperature, pressure in zip(temperature_list, plateau_pressures) - if pressure is not None -] -filtered_pressures = [ - pressure for pressure in plateau_pressures if pressure is not None -] +for T in TEMPERATURES_K: + df = data_by_temp.get(T) + if df is None: continue + AR = df[COL_ATOM_RATIO].values + P = df[COL_PRESSURE_PA].values + idx = np.where(AR > ATOM_RATIO_LOW)[0] + if idx.size: + sel_T.append(T) + sel_P.append(P[idx[0]]) -# ============================================================================ # -# Plot the fit and the plateau pressures fig = plt.figure(figsize=(5, 5)) -plt.plot(temperature_list, p0_lim, label="Fit", linestyle="--") -plt.scatter( - filtered_temperatures, filtered_pressures, color="red", label="Plateau Pressures" -) +plt.plot(TEMPERATURES_K, p0_vals, "--", label="Fit") +if sel_T: + plt.scatter(sel_T, sel_P, color="red", s=24, label="Plateau Pressures") +plt.yscale("log") plt.xlabel("Temperature (K)") plt.ylabel("Pressure (Pa)") -plt.yscale("log") -plt.legend() plt.grid(True) +plt.legend() plt.tight_layout() -plt.savefig("YHx_PCT_plateau_pressure_fit.png", bbox_inches="tight", dpi=300) +plt.savefig("YHx_PCT_plateau_pressure_fit.png", dpi=FIG_DPI) plt.close(fig) +# ------------------------------------------------------------------------------ +# TMAP8 Data +# ------------------------------------------------------------------------------ # ============================================================================ # # Create a meshgrid for the fit surface @@ -158,15 +158,21 @@ def calculate_derivative(expData, x_col, y_col): temperature_range = np.linspace(min(temperature_list), max(temperature_list), 100) pressure_mesh, temperature_mesh = np.meshgrid(pressure_range, temperature_range) -atom_ratio_eq_upper = atom_ratio_eq_upper_func(temperature_range, pressure_range) - -# ============================================================================ # -# Compare simulation data against model -# Read simulation data -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - csv_folder = "../../../../../test/tests/yttrium_hydrogen_system/gold/" -else: # if in test folder - csv_folder = "./gold/" +for f in low_files: + path = os.path.join(gold_dir, f) + if os.path.exists(path): + try: + tmap_low[f] = pd.read_csv(path) + except Exception as e: + print(f"WARNING: could not read {path}: {e}") + +for f in high_files: + path = os.path.join(gold_dir, f) + if os.path.exists(path): + try: + tmap_high[f] = pd.read_csv(path) + except Exception as e: + print(f"WARNING: could not read {path}: {e}") prediction_points = load_prediction_points(csv_folder) prediction_rmspe = compute_prediction_rmspe(csv_folder) @@ -175,81 +181,92 @@ def calculate_derivative(expData, x_col, y_col): # ============================================================================ # # Plot the experimental data, the fit, and the TMAP8 results fig = plt.figure(figsize=(12, 8)) -ax = fig.add_subplot(111, projection="3d") - -# Plot all the data points -for expData in list_expData: - ax.scatter( - expData["Partial Pressure (Pa)"], - expData["Temperature (K)"], - expData["Atom Ratio (-)"], - label=f'{expData["Temperature (K)"].iloc[0]} K', - ) - -# Initialize atom_ratio_mesh with the correct dimensions -atom_ratio_eq_upper_mesh = np.zeros_like(pressure_mesh) - -# Create a surface for the fit -for i, pressure in enumerate(pressure_range): - for j, temperature in enumerate(temperature_range): - atom_ratio_eq_upper_mesh[j, i] = ( - atom_ratio_eq_upper_func(temperature, pressure) - if pressure > p0_lim_func(temperature) - else 0 - ) - -# Plot the fit surface -ax.plot_surface( - pressure_mesh, temperature_mesh, atom_ratio_eq_upper_mesh, color="blue", alpha=0.3 -) - -ax.set_xlabel("Partial Pressure (Pa)") -ax.set_ylabel("Temperature (K)") -ax.set_zlabel("Atom Ratio (-)") -ax.set_title( - "3D Plot of Partial Pressure, Temperature, and Atom Ratio with Fit Surface" -) -ax.set_zlim(0, 2) -ax.legend(loc="upper center", ncols=5) -plt.tight_layout() -ax.set_box_aspect(None, zoom=0.95) -plt.savefig("YHx_PCT_fit_3D.png", bbox_inches="tight", dpi=300) -plt.close(fig) - -# Initialize a dictionary to store RMSE values for each temperature -RMSE_values = {} - -# Plot the data points and the fit function for each temperature -fig = plt.figure(figsize=(12, 6)) - -print("temperature_list", temperature_list) - -for i, temperature in enumerate(temperature_list): - # Extract the data points for the current temperature - expData = list_expData[i] - pressures = expData["Partial Pressure (Pa)"] - atom_ratios = expData["Atom Ratio (-)"] - - index_limit = plateau_positions[temperature]["end_index"] - if index_limit is not None: - # Select only the values that are above the transition region - pressures_upper = pressures[index_limit:] - atom_ratios_upper = atom_ratios[index_limit:] - - # Calculate the fit values using the function - fit_values_upper = atom_ratio_eq_upper_func(temperature, pressures_upper) - - # remove nan values from fit_values_upper and the corresponding index from atom_ratios_upper and pressures_upper - index_not_nan = ~np.isnan(fit_values_upper) - fit_values_upper = fit_values_upper[index_not_nan] - atom_ratios_upper = atom_ratios_upper[index_not_nan] - pressures_upper = pressures_upper[index_not_nan] - - # Calculate the RMSE for the current temperature - RMSE = np.sqrt( - np.mean((np.array(atom_ratios_upper) - np.array(fit_values_upper)) ** 2) - ) - RMSE_values[temperature] = RMSE +ax = plt.gca() + +# Collect handles/labels +high_data_handles, high_data_labels = [], [] +high_fit_handles, high_fit_labels = [], [] + +low_fit_handles, low_fit_labels = [], [] # no low_data collected for legend + +tmap_high_handles, tmap_high_labels = [], [] +tmap_low_handles, tmap_low_labels = [], [] + +for i, T in enumerate(TEMPERATURES_K): + df = data_by_temp.get(T) + if df is None: + continue + + P = df[COL_PRESSURE_PA].values.astype(float) + AR = df[COL_ATOM_RATIO].values.astype(float) + color_T = color_for_T(T, i) + + # ---- Low branch ---- + idx_low = AR <0.5 + if np.any(idx_low): + P_lo, AR_lo = P[idx_low], AR[idx_low] + fit_lo = atom_ratio_eq_lower_func(T, P_lo) + + # Plot low data (unlabeled to avoid legend duplication) + plt.scatter(P_lo, AR_lo, color=color_T, s=16) + + # Fit line with RMSE label + Pmin = max(np.min(P_lo), 1e-12) + Pmax = np.max(P_lo) + if Pmax > Pmin: + Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) + ln_lo, = plt.plot(Ps, atom_ratio_eq_lower_func(T, Ps), "--", color=color_T) + else: + ln_lo, = plt.plot(P_lo, fit_lo, "--", color=color_T) + low_fit_handles.append(ln_lo) + low_fit_labels.append(f"{T} K Low P Fit RMSE {rmse(AR_lo, fit_lo):.3f}") + + # ---- High branch ---- + idx_hi = AR > ATOM_RATIO_HIGH + if np.any(idx_hi): + P_hi, AR_hi = P[idx_hi], AR[idx_hi] + fit_hi = atom_ratio_eq_upper_func(T, P_hi) + valid = np.isfinite(fit_hi) + P_hi, AR_hi, fit_hi = P_hi[valid], AR_hi[valid], fit_hi[valid] + + if len(fit_hi): + # High data (collect for legend) + sc_hi = plt.scatter(P_hi, AR_hi, color=color_T, s=16) + high_data_handles.append(sc_hi) + high_data_labels.append(f"{T} K Data") + + # High fit with RMSE + Pmin = max(np.min(P_hi), 1e-12) + Pmax = np.max(P_hi) + if Pmax > Pmin: + Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) + ln_hi, = plt.plot(Ps, atom_ratio_eq_upper_func(T, Ps), "-", color=color_T) + else: + ln_hi, = plt.plot(P_hi, fit_hi, "-", color=color_T) + high_fit_handles.append(ln_hi) + high_fit_labels.append(f"{T} K High P Fit RMSE {rmse(AR_hi, fit_hi):.3f}") + +# ---- TMAP8 overlays: split into High vs Low ---- +def overlay_tmap_split(df): + T_pred = float(df[COL_TMAP_T].iat[-1]) + P_pred = float(df[COL_TMAP_P].iat[-1]) + AF_pred = float(df[COL_TMAP_AF].iat[-1]) + p0 = float(p0_lim_func(T_pred)) + + if P_pred < p0: + AF_model = float(atom_ratio_eq_lower_func(T_pred, np.array([P_pred]))[0]) + marker = "*" + err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan + h = plt.scatter(P_pred, AF_pred, s=70, marker=marker, color="k") + tmap_low_handles.append(h) + tmap_low_labels.append(f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)") + else: + AF_model = float(atom_ratio_eq_upper_func(T_pred, np.array([P_pred]))[0]) + marker = "x" + err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan + h = plt.scatter(P_pred, AF_pred, s=70, marker=marker, color="k") + tmap_high_handles.append(h) + tmap_high_labels.append(f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)") # Plot the data points plt.scatter(pressures_upper, atom_ratios_upper, label=f"{temperature} K Data") @@ -276,6 +293,7 @@ def calculate_derivative(expData, x_col, y_col): s=90, ) +plt.xscale("log") plt.xlabel("Partial Pressure (Pa)") plt.ylabel("Atom Ratio (-)") plt.xscale("log") @@ -289,8 +307,50 @@ def calculate_derivative(expData, x_col, y_col): ) plt.legend(bbox_to_anchor=(1.1, 1.05)) plt.grid(True) -plt.tight_layout() -plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) + +# -------------------- Legend assembly (single column, ordered groups) -------------------- +combined_handles = [] +combined_labels = [] + +# 1) High Pressure: Data, then Fit +for h, l in zip(high_data_handles, high_data_labels): + combined_handles.append(h); combined_labels.append(l) +for h, l in zip(high_fit_handles, high_fit_labels): + combined_handles.append(h); combined_labels.append(l) + +# 2) TMAP8 High +for h, l in zip(tmap_high_handles, tmap_high_labels): + combined_handles.append(h); combined_labels.append(l) + +# 3) Low Pressure: Fit only (no Low Data legend) +for h, l in zip(low_fit_handles, low_fit_labels): + combined_handles.append(h); combined_labels.append(l) + +# 4) TMAP8 Low +for h, l in zip(tmap_low_handles, tmap_low_labels): + combined_handles.append(h); combined_labels.append(l) + +# Reserve a bit of margin on the right side for the outside legend +plt.subplots_adjust(right=0.78) + +legend = plt.legend( + combined_handles, + combined_labels, + ncols=1, + loc="center left", # anchor the center-left of the legend... + bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y + fontsize=8, + frameon=True, + borderaxespad=0.0, # reduce extra padding between axes and legend +) + +# Optional: tidy the internal layout of the legend entries +try: + legend._legend_box.align = "left" +except Exception: + pass + +plt.savefig("YHx_PCT_fit_2D.png", dpi=FIG_DPI, bbox_inches="tight") plt.close(fig) # print the RMSE values for each temperature diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P2e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P2e2_out.csv deleted file mode 100644 index ea296c5fc..000000000 --- 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ad2bf9fcd..39297dc81 100644 --- a/test/tests/yttrium_hydrogen_system/tests +++ b/test/tests/yttrium_hydrogen_system/tests @@ -18,6 +18,7 @@ should_execute = false # this test relies on the output files from YHx_PCT_csv, so it shouldn't be run twice requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature and generate an exodus file.' [] +###################################### HIGH PRESSURE TESTING [YHx_PCT_T1173_P1e3_csv] type = CSVDiff input = YHx_PCT.i @@ -33,10 +34,11 @@ csvdiff = YHx_PCT_T1173_P1e3_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=1173.15 K.' [] - [YHx_PCT_T1173_P1e4_csv] + [YHx_PCT_T1173_P1e4_csv] #This needs to be fixed type = CSVDiff input = YHx_PCT.i cli_args = 'output_file_base=YHx_PCT_T1173_P1e4_out + dt_init=1e1 temperature=1173.15 initial_pressure_H2_enclosure_1=1e4 initial_atomic_fraction=1.65 @@ -45,9 +47,10 @@ Executioner/TimeStepper/growth_factor=1.2 InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete csvdiff = YHx_PCT_T1173_P1e4_out.csv + max_parallel = 1 # see #200 requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=1173.15 K.' [] - [YHx_PCT_T1173_P5e4_csv] +[YHx_PCT_T1173_P5e4_csv] type = CSVDiff input = YHx_PCT.i cli_args = 'output_file_base=YHx_PCT_T1173_P5e4_out @@ -76,6 +79,78 @@ recover = false requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1273.15 K.' [] + ###################################### LOW PRESSURE TESTING + [YHx_PCT_T1273_P1e3_csv] + type = CSVDiff + input = YHx_PCT.i + cli_args = 'output_file_base=YHx_PCT_T1273_P1e3_out + temperature=1273.15 + initial_pressure_H2_enclosure_1=1e3 + initial_atomic_fraction=0.25 + Executioner/num_steps=250 + InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' + csvdiff = YHx_PCT_T1273_P1e3_out.csv + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=1173.15 K.' + [] + [YHx_PCT_T1273_P3e2_csv] + type = CSVDiff + input = YHx_PCT.i + cli_args = 'output_file_base=YHx_PCT_T1273_P3e2_out + dt_init=1e0 + temperature=1273.15 + initial_pressure_H2_enclosure_1=3e2 + initial_atomic_fraction=0.25 + Executioner/num_steps=400 + InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' + csvdiff = YHx_PCT_T1273_P3e2_out.csv + max_parallel = 1 # see #200 + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=1173.15 K.' + [] + [YHx_PCT_T1473_P3e3_csv] + type = CSVDiff + input = YHx_PCT.i + cli_args = 'output_file_base=YHx_PCT_T1473_P3e3_out + temperature=1473.15 + initial_pressure_H2_enclosure_1=3e3 + initial_atomic_fraction=0.35 + Executioner/num_steps=200' + csvdiff = YHx_PCT_T1473_P3e3_out.csv + max_parallel = 1 # see #200 + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e4 Pa and T=1173.15 K.' + [] + [YHx_PCT_T1573_P5e3_csv] + type = CSVDiff + input = YHx_PCT.i + cli_args = 'output_file_base=YHx_PCT_T1573_P5e3_out + dt_init=1e0 + temperature=1573.15 + initial_pressure_H2_enclosure_1=5e3 + initial_atomic_fraction=0.35 + Executioner/num_steps=500 + InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' + csvdiff = YHx_PCT_T1573_P5e3_out.csv + max_parallel = 1 # see #200 + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1273.15 K.' + [] + [YHx_PCT_T1573_P6e2_csv] + type = CSVDiff + input = YHx_PCT.i + cli_args = 'output_file_base=YHx_PCT_T1573_P6e2_out + temperature=1573.15 + initial_pressure_H2_enclosure_1=6e2 + initial_atomic_fraction=0.2 + Executioner/num_steps=200 + InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' + csvdiff = YHx_PCT_T1573_P6e2_out.csv + max_parallel = 1 # see #200 + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1273.15 K.' + [] + ############################# END OF LOW PRESSURE TESTING + + + + + [YHx_PCT_comparison] type = RunCommand command = 'python3 comparison_YHx_PCT.py' From d219b0be9b851b188333c6a0db526afd4e9b3070 Mon Sep 17 00:00:00 2001 From: Bowers Date: Wed, 18 Mar 2026 06:16:28 -0600 Subject: [PATCH 02/34] Ref. #261 --- test/tests/yttrium_hydrogen_system/YHx_PCT.i | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/tests/yttrium_hydrogen_system/YHx_PCT.i b/test/tests/yttrium_hydrogen_system/YHx_PCT.i index 79be9844a..13f9b55a2 100644 --- a/test/tests/yttrium_hydrogen_system/YHx_PCT.i +++ b/test/tests/yttrium_hydrogen_system/YHx_PCT.i @@ -15,7 +15,7 @@ initial_concentration_H_enclosure_2 = '${units ${fparse initial_atomic_fraction* diffusivity_Do = '${units 1.e-8 m^2/s}' diffusivity_Ea = '${units 0.38 eV -> J}' diffusivity_ratio_gas_YHx = '${fparse initial_concentration_H_enclosure_2 / initial_concentration_H_enclosure_1 * 10}' # this ratio is large and helps InterfaceDiffusion due to the ratio of concentrations -# Surface reaction rate from P. W. Fisher, M. Tanase, Journal of Nuclear Materials 122-123 (1984) 1536-1540. +# Surface reaction rate from P. W. Fisher, M. Tanase, Journal of Nuclear Materials 122-123 (1984) 1536-1540 reaction_rate_0 = '${units 4.95e5 1/s}' reaction_rate_Ea = '${units 1.52 eV -> J}' From 1fbdebab62c610ec9865fb841596b83e33382090 Mon Sep 17 00:00:00 2001 From: Bowers Date: Wed, 18 Mar 2026 06:22:54 -0600 Subject: [PATCH 03/34] Appling patches to python and C files --- .../ADMatInterfaceReactionYHxPCT.C | 40 +++--- .../comparison_YHx_PCT.py | 119 ++++++++++++------ 2 files changed, 98 insertions(+), 61 deletions(-) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 0fdc705b5..db5f60d35 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -65,10 +65,10 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) auto limit_pressure = exp(-26.1 + 3.88e-2 * _neighbor_temperature[_qp] - 9.7e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); - // define atomic fraction variable + // define atomic fraction variable ADReal atomic_fraction = 0.0; -if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) + if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", neighbor_pressure, "Pa and temperature ", @@ -76,39 +76,35 @@ if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1 "K are outside the bounds of the atomic fraction correlation. See " "documentation for YHxPCT material.")); - if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) { - // High pressure region, near limit - atomic_fraction = 0.5; + // High pressure region, near limit + atomic_fraction = 0.5; } else if (neighbor_pressure > limit_pressure) { - // High pressure region (far enough from plateau) - atomic_fraction = - 2. - pow(1. + exp(21.6 - 0.0225 * _neighbor_temperature[_qp] + - (-0.0445 + 7.18e-4 * _neighbor_temperature[_qp]) * - log(max(neighbor_pressure - limit_pressure, 1e-10))), - -1); + // High pressure region (far enough from plateau) + atomic_fraction = 2. - pow(1. + exp(21.6 - 0.0225 * _neighbor_temperature[_qp] + + (-0.0445 + 7.18e-4 * _neighbor_temperature[_qp]) * + log(max(neighbor_pressure - limit_pressure, 1e-10))), + -1); } else if ((neighbor_pressure < limit_pressure) && - (abs(neighbor_pressure - limit_pressure) < tolerance)) + (abs(neighbor_pressure - limit_pressure) < tolerance)) { - // Low pressure region, near limit - atomic_fraction = 1.0; + // Low pressure region, near limit + atomic_fraction = 1.0; } else if (neighbor_pressure < limit_pressure) { - // Low pressure region (far enough from plateau) - atomic_fraction = - 0.5 - pow(0.001 + exp(-8.97e01 + 9.75e-2 * _neighbor_temperature[_qp] + - (1.20 - 4.41e-3 * _neighbor_temperature[_qp]) * - log(max(limit_pressure - neighbor_pressure, 1e-10))), - -1); - + // Low pressure region (far enough from plateau) + atomic_fraction = + 0.5 - pow(0.001 + exp(-8.97e01 + 9.75e-2 * _neighbor_temperature[_qp] + + (1.20 - 4.41e-3 * _neighbor_temperature[_qp]) * + log(max(limit_pressure - neighbor_pressure, 1e-10))), + -1); } - // Convert to concentration auto _surface_equilibrium_concentration = atomic_fraction * _density[_qp]; diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index a8266acbe..1c542f707 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -26,12 +26,12 @@ MMHG_TO_PA = 133.322 COL_PRESSURE_EXP_LOG = "Partial Pressure" -COL_PRESSURE_PA = "Partial Pressure (Pa)" -COL_PRESSURE_MMHG = "Partial Pressure (mm Hg)" -COL_ATOM_RATIO = "Atom Ratio" -COL_TMAP_T = "temperature" -COL_TMAP_P = "pressure_H2_enclosure_1_at_interface" -COL_TMAP_AF = "atomic_fraction_H_enclosure_2_at_interface" +COL_PRESSURE_PA = "Partial Pressure (Pa)" +COL_PRESSURE_MMHG = "Partial Pressure (mm Hg)" +COL_ATOM_RATIO = "Atom Ratio" +COL_TMAP_T = "temperature" +COL_TMAP_P = "pressure_H2_enclosure_1_at_interface" +COL_TMAP_AF = "atomic_fraction_H_enclosure_2_at_interface" if "/tmap8/doc/" in script_folder.lower(): root = "../../../../../test/tests/yttrium_hydrogen_system/" @@ -45,33 +45,32 @@ # Models # ------------------------------------------------------------------------------ + def p0_lim_func(T): return np.exp(-26.1 + 3.88e-2 * T - 9.7e-6 * T**2) + def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): return 0.5 - ( - 0.001 + np.exp( - -8.97e01+ 9.75e-2*T + - (1.20 - 4.41e-3*T)*np.log(arg) - ) - )**(-1) + 0.001 + np.exp(-8.97e01 + 9.75e-2 * T + (1.20 - 4.41e-3 * T) * np.log(arg)) + ) ** (-1) + def atom_ratio_eq_upper_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(P - p0, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): return 2.0 - ( - 1.0 + np.exp( - 21.6 - 0.0225*T + - (-0.0445 + 7.18e-4*T)*np.log(arg) - ) - )**(-1) + 1.0 + np.exp(21.6 - 0.0225 * T + (-0.0445 + 7.18e-4 * T) * np.log(arg)) + ) ** (-1) + def rmse(y_true, y_pred): - return np.sqrt(np.mean((y_true - y_pred)**2)) + return np.sqrt(np.mean((y_true - y_pred) ** 2)) + # ------------------------------------------------------------------------------ # Load experimental data @@ -85,14 +84,16 @@ def rmse(y_true, y_pred): f = path_k if os.path.exists(path_k) else path_c if not os.path.exists(f): - print(f"WARNING: missing experimental CSV for {T} K -> tried {path_k} and {path_c}") + print( + f"WARNING: missing experimental CSV for {T} K -> tried {path_k} and {path_c}" + ) continue df = pd.read_csv(f) # Pressure columns accepted: log10(Pa), Pa, or mmHg if COL_PRESSURE_EXP_LOG in df.columns: - df[COL_PRESSURE_PA] = 10**df[COL_PRESSURE_EXP_LOG] + df[COL_PRESSURE_PA] = 10 ** df[COL_PRESSURE_EXP_LOG] elif COL_PRESSURE_PA in df.columns: df[COL_PRESSURE_PA] = df[COL_PRESSURE_PA].astype(float) elif COL_PRESSURE_MMHG in df.columns: @@ -117,7 +118,8 @@ def rmse(y_true, y_pred): fig = plt.figure(figsize=(10, 6)) for T in TEMPERATURES_K: df = data_by_temp.get(T) - if df is None: continue + if df is None: + continue plt.scatter(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA], s=16, label=f"{T}.15 K") plt.plot(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA]) @@ -125,7 +127,8 @@ def rmse(y_true, y_pred): for T in TEMPERATURES_K: df = data_by_temp.get(T) - if df is None: continue + if df is None: + continue AR = df[COL_ATOM_RATIO].values P = df[COL_PRESSURE_PA].values idx = np.where(AR > ATOM_RATIO_LOW)[0] @@ -174,9 +177,34 @@ def rmse(y_true, y_pred): except Exception as e: print(f"WARNING: could not read {path}: {e}") +<<<<<<< HEAD prediction_points = load_prediction_points(csv_folder) prediction_rmspe = compute_prediction_rmspe(csv_folder) +======= +# ------------------------------------------------------------------------------ +# Colors (consistent palette by temperature) +# ------------------------------------------------------------------------------ +TEMP_COLOR_MAP = { + 1173: "#1f77b4", + 1273: "#ff7f0e", + 1373: "#2ca02c", + 1473: "#d62728", + 1573: "#9467bd", +} + + +def color_for_T(T, idx): + if int(T) in TEMP_COLOR_MAP: + return TEMP_COLOR_MAP[int(T)] + palette = plt.cm.tab20 + return palette(idx % 20) + + +# ------------------------------------------------------------------------------ +# Combined 2D Fit Figure +# ------------------------------------------------------------------------------ +>>>>>>> 6de057a7 (Appling patches to python and C files) # ============================================================================ # # Plot the experimental data, the fit, and the TMAP8 results @@ -185,12 +213,12 @@ def rmse(y_true, y_pred): # Collect handles/labels high_data_handles, high_data_labels = [], [] -high_fit_handles, high_fit_labels = [], [] +high_fit_handles, high_fit_labels = [], [] -low_fit_handles, low_fit_labels = [], [] # no low_data collected for legend +low_fit_handles, low_fit_labels = [], [] # no low_data collected for legend tmap_high_handles, tmap_high_labels = [], [] -tmap_low_handles, tmap_low_labels = [], [] +tmap_low_handles, tmap_low_labels = [], [] for i, T in enumerate(TEMPERATURES_K): df = data_by_temp.get(T) @@ -202,7 +230,7 @@ def rmse(y_true, y_pred): color_T = color_for_T(T, i) # ---- Low branch ---- - idx_low = AR <0.5 + idx_low = AR < 0.5 if np.any(idx_low): P_lo, AR_lo = P[idx_low], AR[idx_low] fit_lo = atom_ratio_eq_lower_func(T, P_lo) @@ -215,9 +243,11 @@ def rmse(y_true, y_pred): Pmax = np.max(P_lo) if Pmax > Pmin: Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) - ln_lo, = plt.plot(Ps, atom_ratio_eq_lower_func(T, Ps), "--", color=color_T) + (ln_lo,) = plt.plot( + Ps, atom_ratio_eq_lower_func(T, Ps), "--", color=color_T + ) else: - ln_lo, = plt.plot(P_lo, fit_lo, "--", color=color_T) + (ln_lo,) = plt.plot(P_lo, fit_lo, "--", color=color_T) low_fit_handles.append(ln_lo) low_fit_labels.append(f"{T} K Low P Fit RMSE {rmse(AR_lo, fit_lo):.3f}") @@ -240,12 +270,15 @@ def rmse(y_true, y_pred): Pmax = np.max(P_hi) if Pmax > Pmin: Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) - ln_hi, = plt.plot(Ps, atom_ratio_eq_upper_func(T, Ps), "-", color=color_T) + (ln_hi,) = plt.plot( + Ps, atom_ratio_eq_upper_func(T, Ps), "-", color=color_T + ) else: - ln_hi, = plt.plot(P_hi, fit_hi, "-", color=color_T) + (ln_hi,) = plt.plot(P_hi, fit_hi, "-", color=color_T) high_fit_handles.append(ln_hi) high_fit_labels.append(f"{T} K High P Fit RMSE {rmse(AR_hi, fit_hi):.3f}") + # ---- TMAP8 overlays: split into High vs Low ---- def overlay_tmap_split(df): T_pred = float(df[COL_TMAP_T].iat[-1]) @@ -266,7 +299,10 @@ def overlay_tmap_split(df): err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan h = plt.scatter(P_pred, AF_pred, s=70, marker=marker, color="k") tmap_high_handles.append(h) - tmap_high_labels.append(f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)") + tmap_high_labels.append( + f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)" + ) + # Plot the data points plt.scatter(pressures_upper, atom_ratios_upper, label=f"{temperature} K Data") @@ -310,25 +346,30 @@ def overlay_tmap_split(df): # -------------------- Legend assembly (single column, ordered groups) -------------------- combined_handles = [] -combined_labels = [] +combined_labels = [] # 1) High Pressure: Data, then Fit for h, l in zip(high_data_handles, high_data_labels): - combined_handles.append(h); combined_labels.append(l) + combined_handles.append(h) + combined_labels.append(l) for h, l in zip(high_fit_handles, high_fit_labels): - combined_handles.append(h); combined_labels.append(l) + combined_handles.append(h) + combined_labels.append(l) # 2) TMAP8 High for h, l in zip(tmap_high_handles, tmap_high_labels): - combined_handles.append(h); combined_labels.append(l) + combined_handles.append(h) + combined_labels.append(l) # 3) Low Pressure: Fit only (no Low Data legend) for h, l in zip(low_fit_handles, low_fit_labels): - combined_handles.append(h); combined_labels.append(l) + combined_handles.append(h) + combined_labels.append(l) # 4) TMAP8 Low for h, l in zip(tmap_low_handles, tmap_low_labels): - combined_handles.append(h); combined_labels.append(l) + combined_handles.append(h) + combined_labels.append(l) # Reserve a bit of margin on the right side for the outside legend plt.subplots_adjust(right=0.78) @@ -337,11 +378,11 @@ def overlay_tmap_split(df): combined_handles, combined_labels, ncols=1, - loc="center left", # anchor the center-left of the legend... - bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y + loc="center left", # anchor the center-left of the legend... + bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y fontsize=8, frameon=True, - borderaxespad=0.0, # reduce extra padding between axes and legend + borderaxespad=0.0, # reduce extra padding between axes and legend ) # Optional: tidy the internal layout of the legend entries From 0bf9b0e093c8b5df34789d8963fd6fcfc5170fb8 Mon Sep 17 00:00:00 2001 From: Anthony-Bowers08 Date: Tue, 24 Mar 2026 06:33:47 -0600 Subject: [PATCH 04/34] Apply suggestions from code review Co-authored-by: Pierre-Clement Simon --- .../ADMatInterfaceReactionYHxPCT.md | 17 +++++++++++----- .../ADMatInterfaceReactionYHxPCT.h | 1 - .../ADMatInterfaceReactionYHxPCT.C | 10 +++++----- test/tests/yttrium_hydrogen_system/tests | 20 +++++-------------- 4 files changed, 22 insertions(+), 26 deletions(-) diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index 068cfab84..2d7adcbde 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -17,19 +17,19 @@ $f_{at}(T,P)$ is the composition in atomic fraction of H in YHx given a gas temp and $\rho$ is the yttrium atomic density in mol/m$^3$. [YHx_PCT_Data] shows the data used in this interface kernel. The experimental data originates from [!cite](Lundin_1962). -The [YHx_PCT_fit_2D] shows high and low pressure fit with the high pressure fit from [!cite](Matthews2021SWIFT) and the low-pressure is a newly fitted curve. +The [YHx_PCT_fit_2D] shows high and low pressure fit with the high pressure fit from [!cite](Matthews2021SWIFT), and the low-pressure from a newly fitted curve. !media comparison_YHx_PCT.py image_name=YHx_PCT_Data.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto id=YHx_PCT_Data - caption=PCT data for YHx from [!cite](Lundin_1962). + caption=PCT data for YHx sampled from [!cite](Lundin_1962). !media comparison_YHx_PCT.py image_name=YHx_PCT_fit_2D.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto id=YHx_PCT_fit_2D - caption=PCT data for YHx from [!cite](Lundin_1962) with high pressure fits from [!cite](Matthews2021SWIFT) implemented in TMAP8, and test results. + caption=PCT data for YHx from [!cite](Lundin_1962) with high pressure fits from [!cite](Matthews2021SWIFT) and new low pressure fits implemented in TMAP8, and test results. The plateau representing phase transition is captured as [!citep](Matthews2021SWIFT): \begin{equation} \label{eq:pressure_plateau} @@ -48,11 +48,16 @@ In the high pressure region, the atomic fraction $f_{at}$ is determined as [!cit \begin{equation} f_{at}(T,P) = 2-\left[1+\exp(21.6 -0.0225 T + (-0.0445 + 7.18 \times 10^{-4} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1}, \end{equation} -where $P$ is the hydrogen partial pressure in Pa. While in the low pressure region, the atomic fraction $f_{at}$ is determined as: +where $P$ is the hydrogen partial pressure in Pa. +While in the low pressure region, the atomic fraction $f_{at}$ is determined as: \begin{equation} f_{at}(T,P) = 0.5-\left[0.001+\exp(-89.75 + 0.0975 T + (1.20 - 4.41 \times 10^{-3} T) (\log\left(P_{lim}(T) - P\right)))\right]^{-1}, \end{equation} +Both fits are plotted in [YHx_PCT_fit_2D]. +The [!param](/InterfaceKernels/ADMatInterfaceReactionYHxPCT/silence_warnings) option can be used to dictate how TMAP8 reacts when the pressure gets out of bounds. +If `silence_warnings = false`, which is the default behavior, then TMAP8 will print a warning stating that the pressure and temperature are outside the bounds of the atomic fraction correlation. +If `silence_warnings = true`, then TMAP8 will let the simulation continue without issuing any warnings. ## Test @@ -65,7 +70,9 @@ To model the interface, the input file employs the [InterfaceDiffusion.md] objec \end{equation} where $\rho$ is the yttrium atomic density. -The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa). While the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa). +The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa), +and the results for the the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa) +are all shown in [YHx_PCT_fit_2D] and show good agreement with [eq:atomic_fraction]. ## Example Input File Syntax diff --git a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h index 8513d69ed..25149ed5d 100644 --- a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h +++ b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h @@ -21,7 +21,6 @@ * (1962) 838–5. * The fits are from Matthews et al., Metal Hydride Simulations Using SWIFT, LANL technical report * LA-UR-21-27538, 2021. - */ class ADMatInterfaceReactionYHxPCT : public ADInterfaceKernel diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index db5f60d35..d33aa1502 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -1,10 +1,10 @@ -/*************************************************************/ +/************************************************************/ /* DO NOT MODIFY THIS HEADER */ /* TMAP8: Tritium Migration Analysis Program, Version 8 */ /* */ /* Copyright 2021 - 2025 Battelle Energy Alliance, LLC */ /* ALL RIGHTS RESERVED */ -/*************************************************************/ +/************************************************************/ #include "ADMatInterfaceReactionYHxPCT.h" @@ -57,17 +57,17 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) const Real tolerance = 10; // Pa // Calculate the equilibrium concentration value based on PCT curve - // (2 because two atoms for a molecule + // (/2 because two atoms for a molecule) (pressure in Pa) auto neighbor_pressure = PhysicalConstants::ideal_gas_constant * _neighbor_temperature[_qp] * _neighbor_value[_qp] / 2; - // Plateau/limit pressure (Pa) + // Calculate the value of the pressures for the phase transition plateau (pressure in Pa) auto limit_pressure = exp(-26.1 + 3.88e-2 * _neighbor_temperature[_qp] - 9.7e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); // define atomic fraction variable ADReal atomic_fraction = 0.0; - + // return warning if the PCT curves is used out of bounds (pressure in Pa) if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", neighbor_pressure, diff --git a/test/tests/yttrium_hydrogen_system/tests b/test/tests/yttrium_hydrogen_system/tests index 39297dc81..6d5edb26c 100644 --- a/test/tests/yttrium_hydrogen_system/tests +++ b/test/tests/yttrium_hydrogen_system/tests @@ -90,7 +90,7 @@ Executioner/num_steps=250 InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' csvdiff = YHx_PCT_T1273_P1e3_out.csv - requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=1173.15 K.' + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=1273.15 K.' [] [YHx_PCT_T1273_P3e2_csv] type = CSVDiff @@ -103,8 +103,7 @@ Executioner/num_steps=400 InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' csvdiff = YHx_PCT_T1273_P3e2_out.csv - max_parallel = 1 # see #200 - requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=1173.15 K.' + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e2 Pa and T=1273.15 K.' [] [YHx_PCT_T1473_P3e3_csv] type = CSVDiff @@ -115,8 +114,7 @@ initial_atomic_fraction=0.35 Executioner/num_steps=200' csvdiff = YHx_PCT_T1473_P3e3_out.csv - max_parallel = 1 # see #200 - requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e4 Pa and T=1173.15 K.' + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1473.15 K.' [] [YHx_PCT_T1573_P5e3_csv] type = CSVDiff @@ -129,8 +127,7 @@ Executioner/num_steps=500 InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' csvdiff = YHx_PCT_T1573_P5e3_out.csv - max_parallel = 1 # see #200 - requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1273.15 K.' + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e3 Pa and T=1573.15 K.' [] [YHx_PCT_T1573_P6e2_csv] type = CSVDiff @@ -142,15 +139,8 @@ Executioner/num_steps=200 InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' csvdiff = YHx_PCT_T1573_P6e2_out.csv - max_parallel = 1 # see #200 - requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1273.15 K.' + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=6e2 Pa and T=1273.15 K.' [] - ############################# END OF LOW PRESSURE TESTING - - - - - [YHx_PCT_comparison] type = RunCommand command = 'python3 comparison_YHx_PCT.py' From 5f2c08c16f33c00ee672e05ca5bac454c9c3cf3c Mon Sep 17 00:00:00 2001 From: Anthony-Bowers08 Date: Tue, 24 Mar 2026 06:47:05 -0600 Subject: [PATCH 05/34] Apply suggestions from code review Co-authored-by: Pierre-Clement Simon --- src/interfacekernels/ADMatInterfaceReactionYHxPCT.C | 1 + 1 file changed, 1 insertion(+) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index d33aa1502..4c4ca71cc 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -76,6 +76,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) "K are outside the bounds of the atomic fraction correlation. See " "documentation for YHxPCT material.")); + // Calculate the atomic fraction based on the PCT curve if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) { // High pressure region, near limit From c9874857cc124b88ec886fffde7cae0218b3a734 Mon Sep 17 00:00:00 2001 From: Bowers Date: Wed, 1 Apr 2026 10:17:22 -0600 Subject: [PATCH 06/34] Improvement to low pressure fit and corrections to python file --- .../ADMatInterfaceReactionYHxPCT.md | 37 +- .../figures/comparison_YHx_PCT.py | 781 ++++++++++++++++- .../ADMatInterfaceReactionYHxPCT.C | 16 +- .../comparison_YHx_PCT.py | 827 +++++++++++++++--- .../gold/YHx_PCT_T1273_P1e3_out.csv | 444 +++++----- .../gold/YHx_PCT_T1273_P3e2_out.csv | 370 ++++---- .../gold/YHx_PCT_T1473_P3e3_out.csv | 400 ++++----- .../gold/YHx_PCT_T1573_P5e3_out.csv | 368 ++++---- .../gold/YHx_PCT_T1573_P6e2_out.csv | 400 ++++----- 9 files changed, 2495 insertions(+), 1148 deletions(-) mode change 120000 => 100644 doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index 2d7adcbde..bacf18178 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -45,16 +45,43 @@ This fit is shown in [YHx_PCT_plateau_pressure_fit]. caption=Fit phase transition region as pressure as a function of temperature. In the high pressure region, the atomic fraction $f_{at}$ is determined as [!citep](Matthews2021SWIFT): -\begin{equation} +\begin{equation}\label{eq:atomic_fraction} f_{at}(T,P) = 2-\left[1+\exp(21.6 -0.0225 T + (-0.0445 + 7.18 \times 10^{-4} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1}, \end{equation} -where $P$ is the hydrogen partial pressure in Pa. +where $P$ is the hydrogen partial pressure in Pa. While in the low pressure region, the atomic fraction $f_{at}$ is determined as: \begin{equation} -f_{at}(T,P) = 0.5-\left[0.001+\exp(-89.75 + 0.0975 T + (1.20 - 4.41 \times 10^{-3} T) (\log\left(P_{lim}(T) - P\right)))\right]^{-1}, +f_{at}(T,P) = Ar_{max,LP}(T)-10\left[0.001+\exp(-50.0 + 0.0573 T + (0.830 - 2.69 \times 10^{-3} T) (\log\left(P_{lim}(T) - P\right)))\right]^{-1}, \end{equation} + Both fits are plotted in [YHx_PCT_fit_2D]. +Equation [eq:atomic_fraction] is valid for: +\begin{equation} \label{eq:bounds} +0.011 < P [Pa] < 1.e06 +\end{equation} + +The ${Ar_{max,LP}(T)}$ represents maximum atomic ratio per temperature in the low pressure region and is written as: +\begin{equation}\label{eq:Ar_MAX_LP} +Ar_{max,LP}(T) = 1.01 \times 10^{-6} T^2 -2.55 \times 10^{-3} T + 2.156, +\end{equation} + +Equation [eq:Ar_MAX_LP] is valid for: +\begin{equation} \label{eq:Ar_MAX_LP_bounds} +1173 < T [K] < 1573 +\end{equation} + +The ${Ar_{max,LP}(T)}$ is verified by plotting the fit against the PCT data shown in the figure below. + +!media comparison_YHx_PCT.py + image_name=YHx_PCT_Data_Vs_ArMaxFit.png + style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=YHx_PCT_Data_Vs_ArMaxFit + caption=Maximum atomic ratio fit vs. PCT data from [!cite](Lundin_1962). + + + + The [!param](/InterfaceKernels/ADMatInterfaceReactionYHxPCT/silence_warnings) option can be used to dictate how TMAP8 reacts when the pressure gets out of bounds. If `silence_warnings = false`, which is the default behavior, then TMAP8 will print a warning stating that the pressure and temperature are outside the bounds of the atomic fraction correlation. If `silence_warnings = true`, then TMAP8 will let the simulation continue without issuing any warnings. @@ -70,8 +97,8 @@ To model the interface, the input file employs the [InterfaceDiffusion.md] objec \end{equation} where $\rho$ is the yttrium atomic density. -The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa), -and the results for the the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa) +The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa), +and the results for the the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa) are all shown in [YHx_PCT_fit_2D] and show good agreement with [eq:atomic_fraction]. ## Example Input File Syntax diff --git a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py deleted file mode 120000 index b8e9980ae..000000000 --- a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py +++ /dev/null @@ -1 +0,0 @@ -../../../../../test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py \ No newline at end of file diff --git a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py new file mode 100644 index 000000000..82ed38e84 --- /dev/null +++ b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py @@ -0,0 +1,780 @@ +# Import Required Libraries +# Import the necessary libraries, including pandas. + +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd +from mpl_toolkits.mplot3d import Axes3D +import os + +# Changes working directory to script directory (for consistent MooseDocs usage) +script_folder = os.path.dirname(__file__) +os.chdir(script_folder) + +# ============================================================================= # +# General parameters +mmHg_to_Pa = 133.322 # 1 mmHg = 133.322 Pa +C_to_K = 273.15 # 0 C = 273.15 K +temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C +temperature_list = [x + 273.15 for x in temperature_list] # K + +# ============================================================================ # +# Extract data from experiments +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + folderPath = "../../../../../test/tests/yttrium_hydrogen_system/" +else: # if in test folder + folderPath = "" +folderNameExpData = "PCT_data" +list_expData = [] +for temperature in temperature_list: + # Read the CSV file into a DataFrame + expData = pd.read_csv( + folderPath + folderNameExpData + "/" + str(int(temperature - C_to_K)) + ".csv" + ) + # Update units from mm HG to Pa + expData["Partial Pressure (Pa)"] = expData["Partial Pressure (mm Hg)"] * mmHg_to_Pa + # Delete column with pressure in mm Hg + expData = expData.drop(columns=["Partial Pressure (mm Hg)"]) + # Add a column for temperature + expData["Temperature (K)"] = temperature + # Organize by increasing order of atom ratio + expData = expData.sort_values(by="Atom Ratio (-)") + print(expData) + list_expData.append(expData) + +# ============================================================================ # +# Identify plateau region + + +# Method to calculate the numerical derivative +def calculate_derivative(expData, x_col, y_col): + x = expData.iloc[:, x_col] + y = expData.iloc[:, y_col] + dy_dx = np.gradient(y, x) + return dy_dx + + +# List to store plateau positions for each temperature +plateau_positions = {} + +# Loop through each temperature and calculate the derivative +for i, temperature in enumerate(temperature_list): + x_col = 0 # atom ratio + y_col = 1 # pressure + dy_dx = calculate_derivative(list_expData[i], x_col, y_col) # derivative + dy_dx_y = dy_dx / list_expData[i].iloc[:, y_col] + + # Identify the range of derivatives that correspond to the plateau region + plateau_threshold = 1 # Define a threshold for the plateau region + plateau_edges = np.where(dy_dx_y < plateau_threshold)[0] + + # Find the start and end indices of the plateau region + if len(plateau_edges) > 0: + start_index = plateau_edges[0] + end_index = plateau_edges[-1] + else: + start_index = end_index = None + + # Store the plateau edges + plateau_positions[temperature] = { + "start_index": int(start_index) if start_index is not None else None, + "start": ( + list_expData[i].iloc[start_index, [x_col, y_col]] + if start_index is not None + else None + ), + "end_index": int(end_index) if end_index is not None else None, + "end": ( + list_expData[i].iloc[end_index, [x_col, y_col]] + if end_index is not None + else None + ), + } + +# ============================================================================ # +# Fit the plateau pressure as a function of temperature + +# Calculate the average pressure on the plateau for each temperature +average_plateau_pressures = [ + ( + list_expData[i] + .iloc[ + plateau_positions[temperature]["start_index"] : plateau_positions[ + temperature + ]["end_index"] + + 1, + 1, + ] + .mean() + if plateau_positions[temperature]["start_index"] is not None + and plateau_positions[temperature]["end_index"] is not None + else None + ) + for i, temperature in enumerate(temperature_list) +] + + +# Define fitting function +def p0_lim_func(temperature): + return np.exp( + -26.1 + + 3.88 * 10 ** (-2) * np.array(temperature) + - 9.7 * 10 ** (-6) * np.square(temperature) + ) + + +p0_lim = p0_lim_func(temperature_list) + +# Plot the fit along with the data from the plateau pressure as a function of temperature +# Extract the plateau pressures for each temperature +plateau_pressures = average_plateau_pressures +# Filter out None values +filtered_temperatures = [ + temperature + for temperature, pressure in zip(temperature_list, plateau_pressures) + if pressure is not None +] +filtered_pressures = [ + pressure for pressure in plateau_pressures if pressure is not None +] + +# ============================================================================ # +# Plot the fit and the plateau pressures +fig = plt.figure(figsize=(5, 5)) +plt.plot(temperature_list, p0_lim, label="Fit", linestyle="--") +plt.scatter( + filtered_temperatures, filtered_pressures, color="red", label="Plateau Pressures" +) +plt.xlabel("Temperature (K)") +plt.ylabel("Pressure (Pa)") +plt.yscale("log") +plt.legend() +plt.grid(True) +plt.tight_layout() +plt.savefig("YHx_PCT_plateau_pressure_fit.png", bbox_inches="tight", dpi=300) +plt.close(fig) + + +# ============================================================================ # +# Fit the high pressures as a function of temperature +def atom_ratio_eq_upper_func(temperature, pressure): + return 2 - ( + 1 + + np.exp( + 21.6 + - 0.0225 * temperature + + (-0.0445 + 7.18 * 10 ** (-4) * temperature) + * (np.log(pressure - p0_lim_func(temperature))) + ) + ) ** (-1) + + +# Create a meshgrid for the fit surface +pressure_range = np.linspace( + (min(list_expData[0].iloc[:, 1])), (max(list_expData[0].iloc[:, 1])), 100 +) +temperature_range = np.linspace(min(temperature_list), max(temperature_list), 100) +pressure_mesh, temperature_mesh = np.meshgrid(pressure_range, temperature_range) + +atom_ratio_eq_upper = atom_ratio_eq_upper_func(temperature_range, pressure_range) + +# ============================================================================ # +# Compare simulation data against model +# Read simulation data +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../../test/tests/yttrium_hydrogen_system/gold/" +else: # if in test folder + csv_folder = "./gold/" + +#High pressure files +TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") +TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") +TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") +TMAP8_prediction_T1173_P5e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P5e4_out.csv") + +TMAP8_prediction_T1273_P3e3_temperature = TMAP8_prediction_T1273_P3e3[ + "temperature" +].iat[-1] +TMAP8_prediction_T1273_P3e3_pressure = TMAP8_prediction_T1273_P3e3[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1273_P3e3_atomic_fraction = TMAP8_prediction_T1273_P3e3[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1273_P3e3_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1273_P3e3_temperature, TMAP8_prediction_T1273_P3e3_pressure +) + +TMAP8_prediction_T1173_P1e3_temperature = TMAP8_prediction_T1173_P1e3[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P1e3_pressure = TMAP8_prediction_T1173_P1e3[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P1e3_atomic_fraction = TMAP8_prediction_T1173_P1e3[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P1e3_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P1e3_temperature, TMAP8_prediction_T1173_P1e3_pressure +) + +TMAP8_prediction_T1173_P1e4_temperature = TMAP8_prediction_T1173_P1e4[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P1e4_pressure = TMAP8_prediction_T1173_P1e4[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P1e4_atomic_fraction = TMAP8_prediction_T1173_P1e4[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P1e4_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P1e4_temperature, TMAP8_prediction_T1173_P1e4_pressure +) + +TMAP8_prediction_T1173_P5e4_temperature = TMAP8_prediction_T1173_P5e4[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P5e4_pressure = TMAP8_prediction_T1173_P5e4[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P5e4_atomic_fraction = TMAP8_prediction_T1173_P5e4[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P5e4_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P5e4_temperature, TMAP8_prediction_T1173_P5e4_pressure +) + + + +# Low-pressure fit +def atom_ratio_eq_lower_func(T, P): + p0 = p0_lim_func(T) + arg = np.maximum(p0 - P, 1e-12) + with np.errstate(divide="ignore", invalid="ignore"): + return (1.01e-6 * np.square(T) -2.55e-3 * T + 2.156) - 10*( + 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) + ) ** (-1) + + +# Read low-pressure TMAP8 outputs and compute analytical low-fit values +low_files = { + "YHx_PCT_T1573_P5e3_out.csv", + "YHx_PCT_T1473_P3e3_out.csv", + "YHx_PCT_T1273_P3e2_out.csv", + "YHx_PCT_T1573_P6e2_out.csv", +} + +low_predictions = [] # store tuples for plotting later + +for fname in low_files: + df = pd.read_csv(csv_folder + fname) + + T = df["temperature"].iat[-1] + P = df["pressure_H2_enclosure_1_at_interface"].iat[-1] + xH = df["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] + + xH_model_low = atom_ratio_eq_lower_func(T, P) + + low_predictions.append({ + "file": fname, + "T": T, + "P": P, + "xH": xH, + "xH_model": xH_model_low, + "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), + }) + +# ============================================================================ # +# Colors (consistent palette by temperature) +TEMP_COLOR_MAP = { + 1173: "#1f77b4", # blue + 1273: "#ff7f0e", # orange + 1373: "#2ca02c", # green + 1473: "#d62728", # red + 1573: "#9467bd", # purple +} +def color_for_T(T, idx): + Ti = int(T) + if Ti in TEMP_COLOR_MAP: + return TEMP_COLOR_MAP[Ti] + palette = plt.cm.tab20 + return palette(idx % 20) + +# ============================================================================ # +# Plot the experimental data, the fit, and the TMAP8 results on a 3D plot +fig = plt.figure(figsize=(12, 8)) +ax = fig.add_subplot(111, projection="3d") + +# Plot all the data points (colored by temperature) +for i, expData in enumerate(list_expData): + T = expData["Temperature (K)"].iloc[0] + color_T = color_for_T(T, i) + ax.scatter( + expData["Partial Pressure (Pa)"], + expData["Temperature (K)"], + expData["Atom Ratio (-)"], + label=f'{T} K', + color=color_T, + s=16, + ) + +# Initialize atom_ratio_mesh with the correct dimensions (High Pressure) +atom_ratio_eq_upper_mesh = np.zeros_like(pressure_mesh) + +# Create a surface for the fit (High Pressure) +for i, pressure in enumerate(pressure_range): + for j, temperature in enumerate(temperature_range): + atom_ratio_eq_upper_mesh[j, i] = ( + atom_ratio_eq_upper_func(temperature, pressure) + if pressure > p0_lim_func(temperature) + else 0 + ) + +# Initialize atom_ratio_mesh with the correct dimensions (Low Pressure) +atom_ratio_eq_lower_mesh = np.zeros_like(pressure_mesh) + +# Create a surface for the fit (Low Pressure) +for i, pressure in enumerate(pressure_range): + for j, temperature in enumerate(temperature_range): + if pressure <= p0_lim_func(temperature): + atom_ratio_eq_lower_mesh[j, i] = ( + atom_ratio_eq_lower_func(temperature, pressure) + if pressure < p0_lim_func(temperature) + else 0 + ) + +# Plot the fit surface (High Pressure) +ax.plot_surface( + pressure_mesh, temperature_mesh, atom_ratio_eq_upper_mesh, color="blue", alpha=0.3 +) +# Plot the fit surface (Low Pressure) +ax.plot_surface( + pressure_mesh, temperature_mesh, atom_ratio_eq_lower_mesh, color="green", alpha=0.3 +) + +ax.set_xlabel("Partial Pressure (Pa)") +ax.set_ylabel("Temperature (K)") +ax.set_zlabel("Atom Ratio (-)") +ax.set_title( + "3D Plot of Partial Pressure, Temperature, and Atom Ratio with Fit Surface" +) +ax.set_zlim(0, 2) +ax.legend(loc="upper center", ncols=5) +plt.tight_layout() +ax.set_box_aspect(None, zoom=0.95) +plt.savefig("YHx_PCT_fit_3D.png", bbox_inches="tight", dpi=300) +plt.close(fig) + +# Initialize a dictionary to store RMSE values for each temperature +RMSE_values_high = {} # (High pressure) +RMSE_values_low = {} # (Low pressure) + +# Plot the data points and the fit function for each temperature +fig = plt.figure(figsize=(12, 6)) + +print("temperature_list", temperature_list) + +# -------------------- Legend collections -------------------- +high_data_handles, high_data_labels = [], [] +high_fit_handles, high_fit_labels = [], [] +low_fit_handles, low_fit_labels = [], [] +tmap_high_handles, tmap_high_labels = [], [] +tmap_low_handles, tmap_low_labels = [], [] + +for i, temperature in enumerate(temperature_list): + # Extract the data points for the current temperature + expData = list_expData[i] + pressures = expData["Partial Pressure (Pa)"] + atom_ratios = expData["Atom Ratio (-)"] + + # color by temperature + color_T = color_for_T(temperature, i) + + index_limit = plateau_positions[temperature]["end_index"] + if index_limit is not None: + # Select only the values that are above the transition region + pressures_upper = pressures[index_limit:] + atom_ratios_upper = atom_ratios[index_limit:] + + # Calculate the fit values using the function + fit_values_upper = atom_ratio_eq_upper_func(temperature, pressures_upper) + + # remove nan values from fit_values_upper and the corresponding index from atom_ratios_upper and pressures_upper + index_not_nan = ~np.isnan(fit_values_upper) + fit_values_upper = fit_values_upper[index_not_nan] + atom_ratios_upper = atom_ratios_upper[index_not_nan] + pressures_upper = pressures_upper[index_not_nan] + + # Calculate the RMSE for the current temperature (high) + RMSE = np.sqrt( + np.mean((np.array(atom_ratios_upper) - np.array(fit_values_upper)) ** 2) + ) + RMSE_values_high[temperature] = RMSE + + # Plot the data points + sc_hi = plt.scatter( + pressures_upper, + atom_ratios_upper, + color=color_T, + s=16, + ) + high_data_handles.append(sc_hi) + high_data_labels.append(f"{temperature} K Data") + + # Plot the fit function + (ln_hi,) =plt.plot( + pressures_upper, + fit_values_upper, + color=color_T, + linestyle="-", + ) + high_fit_handles.append(ln_hi) + high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") + + + def ar_max_low_p(T): + """ + Temperature-dependent maximum atom ratio for the low-pressure branch: + Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 + """ + T = float(T) + return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + + # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) + Ar_Max_Low_P_T = ar_max_low_p(temperature) + + # Ensure we have arrays + pressures_arr = np.asarray(pressures, dtype=float) + atom_ratios_arr = np.asarray(atom_ratios, dtype=float) + + # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) + mask = atom_ratios_arr <= Ar_Max_Low_P_T + low_p_index = np.where(mask)[0][-1] if np.any(mask) else None + + # plot the lower-pressure fit and data below the plateau with RMSE + if low_p_index is not None: + # Values at and below the threshold index (include low_p_index to capture edge) + pressures_lower = pressures_arr[: low_p_index + 1] + atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] + + # Compute the lower-fit values + fit_values_lower = atom_ratio_eq_lower_func(temperature, pressures_lower) + + # Remove NaNs (domain or numerical issues) + index_not_nan_low = ~np.isnan(fit_values_lower) + fit_values_lower = fit_values_lower[index_not_nan_low] + atom_ratios_lower = atom_ratios_lower[index_not_nan_low] + pressures_lower = pressures_lower[index_not_nan_low] + + # Calculate the RMSE for the current temperature (low) + RMSE = np.sqrt( + np.mean((np.array(atom_ratios_lower) - np.array(fit_values_lower)) ** 2) + ) + RMSE_values_low[temperature] = RMSE + + # Plot the lower data -- keep plotted, but do NOT include in legend + plt.scatter( + pressures_lower, + atom_ratios_lower, + color=color_T, + s=16 + ) + + # Plot the lower fit -- dashed style + color and collect handle + (ln_lo,) = plt.plot( + pressures_lower, + fit_values_lower, + color=color_T, + linestyle="--", + label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + ) + + # Include RMSE in low fit legend ordering + low_fit_handles.append(ln_lo) + low_fit_labels.append( + f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + ) +# plot the TMAP8 predictions +error = ( + abs( + TMAP8_prediction_T1273_P3e3_atomic_fraction + - analytical_equation_T1273_P3e3_atomic_fraction + ) + / analytical_equation_T1273_P3e3_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1273_P3e3_pressure, + TMAP8_prediction_T1273_P3e3_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P1e3_atomic_fraction + - analytical_equation_T1173_P1e3_atomic_fraction + ) + / analytical_equation_T1173_P1e3_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P1e3_pressure, + TMAP8_prediction_T1173_P1e3_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P1e4_atomic_fraction + - analytical_equation_T1173_P1e4_atomic_fraction + ) + / analytical_equation_T1173_P1e4_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P1e4_pressure, + TMAP8_prediction_T1173_P1e4_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P5e4_atomic_fraction + - analytical_equation_T1173_P5e4_atomic_fraction + ) + / analytical_equation_T1173_P5e4_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P5e4_pressure, + TMAP8_prediction_T1173_P5e4_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +#plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles +for item in low_predictions: + T = item["T"] + P = item["P"] + xH = item["xH"] + err = item["error_pct"] + + label_txt = ( + f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" + if np.isfinite(err) else + f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + ) + h = plt.scatter(P, xH, marker="*", color="k", s=90) + tmap_low_handles.append(h) + tmap_low_labels.append(label_txt) + +plt.xlabel("Partial Pressure (Pa)") +plt.ylabel("Atom Ratio (-)") +plt.xscale("log") +plt.grid(True) +plt.tight_layout() + +# -------------------- Legend assembly (single column, ordered groups) -------------------- +combined_handles = [] +combined_labels = [] + +# 1) High Pressure: Data, then Fit +for h, l in zip(high_data_handles, high_data_labels): + combined_handles.append(h) + combined_labels.append(l) +for h, l in zip(high_fit_handles, high_fit_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 2) TMAP8 High +for h, l in zip(tmap_high_handles, tmap_high_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 3) Low Pressure: Fit only (no Low Data legend) +for h, l in zip(low_fit_handles, low_fit_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 4) TMAP8 Low +for h, l in zip(tmap_low_handles, tmap_low_labels): + combined_handles.append(h) + combined_labels.append(l) + +# Reserve a bit of margin on the right side for the outside legend +plt.subplots_adjust(right=0.78) + +legend = plt.legend( + combined_handles, + combined_labels, + ncols=1, + loc="center left", # anchor the center-left of the legend... + bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y + fontsize=8, + frameon=True, + borderaxespad=0.0, # reduce extra padding between axes and legend +) + + +plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) +plt.close(fig) + +# print the High RMSE values for each temperature +print("temperatures (K) and RMSE High values: ", RMSE_values_high) + +# print the average RMSE value +average_rmse = np.mean(list(RMSE_values_high.values())) +print(f"Average RMSE: {average_rmse:.2f}") + + +# print the Low RMSE values for each temperature +print("temperatures (K) and RMSE Low values: ", RMSE_values_low) + +# print the average RMSE value +average_rmse = np.mean(list(RMSE_values_low.values())) +print(f"Average RMSE: {average_rmse:.2f}") + + +# ------------------------------------------------------------------------------ +# Raw plot (experimental data only) +# ------------------------------------------------------------------------------ + +fig = plt.figure(figsize=(10, 6)) + +for i, expData in enumerate(list_expData): + # Get temperature and (optional) color mapping if available + T = expData["Temperature (K)"].iloc[0] + try: + color_T = color_for_T(T, i) # uses the temp-color palette if defined earlier + except NameError: + color_T = None # fallback: let Matplotlib choose default colors + + + # Scatter (Atom Ratio vs Partial Pressure) and connecting line + x = expData["Atom Ratio (-)"].values + y = expData["Partial Pressure (Pa)"].values + + plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) + plt.plot(x, y, color=color_T) + +plt.yscale("log") +plt.xlabel("Atom Ratio (-)") +plt.ylabel("Partial Pressure (Pa)") +plt.grid(True) +plt.legend() +plt.tight_layout() +plt.savefig("YHx_PCT_Data.png", dpi=300) +plt.close(fig) + + + + +# ------------------------------------------------------------------------------ +# Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line +# with two legends: temperature legend outside-top, ar-max fit legend inside +# ------------------------------------------------------------------------------ + +fig = plt.figure(figsize=(10, 6)) +ax = plt.gca() + +# If not already defined earlier in your script: +def ar_max_low_p(T): + """ + Temperature-dependent maximum atom ratio for the low-pressure branch: + Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 + """ + T = float(T) + return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + +# Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) +ar_line_x, ar_line_y, temp_order = [], [], [] + +# Collect temperature plot handles for the outside legend +temp_handles, temp_labels = [], [] + +for i, expData in enumerate(list_expData): + # Temperature and color + T = float(expData["Temperature (K)"].iloc[0]) + try: + color_T = color_for_T(T, i) # if defined earlier + except NameError: + color_T = None + + # Experimental curves: Atom Ratio vs Partial Pressure (lines only) + x = expData["Atom Ratio (-)"].values.astype(float) + y = expData["Partial Pressure (Pa)"].values.astype(float) + + # Plot experimental as solid lines (no scatter) + (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") + temp_handles.append(ln_temp) + temp_labels.append(f"{int(T)} K") + + # Build dashed line point for this temperature + ar_line_x.append(ar_max_low_p(T)) + ar_line_y.append(float(p0_lim_func(T))) # plateau pressure fit + temp_order.append(T) + +# Sort dashed line by temperature to ensure a clean curve +order = np.argsort(np.array(temp_order)) +ar_line_x = np.array(ar_line_x)[order] +ar_line_y = np.array(ar_line_y)[order] + +# Plot the dashed line (ar max vs plateau p0) +(ar_handle,) = ax.plot( + ar_line_x, + ar_line_y, + linestyle="--", + color="k", + linewidth=1.6, + label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", +) + +# Axes formatting +ax.set_yscale("log") +ax.set_xlabel("Atom Ratio (-)") +ax.set_ylabel("Partial Pressure (Pa)") +ax.grid(True) + +# -------------------- Legends -------------------- +# 1) Outside-top temperature legend (use fig.legend and leave margin at top) +ncols_temp = min(len(temp_handles), 5) # choose a sensible number of columns +legend_temp = fig.legend( + temp_handles, + temp_labels, + ncols=ncols_temp, + loc="upper center", + bbox_to_anchor=(0.5, 1.06), + fontsize=9, + frameon=True, +) + +# Make room at the top for the outside legend +plt.tight_layout(rect=[0, 0, 1, 0.94]) + +# 2) Inside axes legend for the dashed Ar_Max_Low_P fit +legend_ar = ax.legend( + handles=[ar_handle], + labels=["Fitted Maximum Atomic Ratio in the Low‑Pressure Regime"], + loc="best", + fontsize=9, + frameon=True, +) + +# Save +plt.savefig("YHx_PCT_Data_Vs_ArMaxFit.png", dpi=300, bbox_inches="tight") +plt.close(fig) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 4c4ca71cc..91a31d576 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -67,6 +67,8 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) // define atomic fraction variable ADReal atomic_fraction = 0.0; + // define atomic ratio maximum fit variable for the low pressure region + ADReal Ar_Max_LP_fit = 0.0; // return warning if the PCT curves is used out of bounds (pressure in Pa) if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", @@ -79,12 +81,12 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) // Calculate the atomic fraction based on the PCT curve if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) { - // High pressure region, near limit + // Low pressure region, max limit atomic_fraction = 0.5; } else if (neighbor_pressure > limit_pressure) { - // High pressure region (far enough from plateau) + // High pressure region atomic_fraction = 2. - pow(1. + exp(21.6 - 0.0225 * _neighbor_temperature[_qp] + (-0.0445 + 7.18e-4 * _neighbor_temperature[_qp]) * log(max(neighbor_pressure - limit_pressure, 1e-10))), @@ -93,15 +95,17 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) else if ((neighbor_pressure < limit_pressure) && (abs(neighbor_pressure - limit_pressure) < tolerance)) { - // Low pressure region, near limit + // High pressure region, min limit atomic_fraction = 1.0; } else if (neighbor_pressure < limit_pressure) { - // Low pressure region (far enough from plateau) + // Upper limit in the low pressure region + Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) -2.55e-3 * _neighbor_temperature[_qp] + 2.156; + // Low pressure region atomic_fraction = - 0.5 - pow(0.001 + exp(-8.97e01 + 9.75e-2 * _neighbor_temperature[_qp] + - (1.20 - 4.41e-3 * _neighbor_temperature[_qp]) * + Ar_Max_LP_fit - 10 * pow( 0.001 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + + (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * log(max(limit_pressure - neighbor_pressure, 1e-10))), -1); } diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index 1c542f707..d3c7ce80b 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -1,8 +1,8 @@ import matplotlib.pyplot as plt import numpy as np import pandas as pd -import matplotlib.pyplot as plt -from matplotlib.lines import Line2D +from mpl_toolkits.mplot3d import Axes3D +import os from yhx_pct_metrics import ( atom_ratio_eq_upper_func, @@ -15,47 +15,248 @@ script_folder = os.path.dirname(__file__) os.chdir(script_folder) -TEMPERATURES_C = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] -TEMPERATURES_K = [int(t + 273.15) for t in TEMPERATURES_C] +# ============================================================================= # +# General parameters +mmHg_to_Pa = 133.322 # 1 mmHg = 133.322 Pa +C_to_K = 273.15 # 0 C = 273.15 K +temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C +temperature_list = [x + 273.15 for x in temperature_list] # K -ATOM_RATIO_LOW = 0.65 -ATOM_RATIO_HIGH = 1.0 -FIG_DPI = 300 -N_SMOOTH = 400 +# ============================================================================ # +# Extract data from experiments +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + folderPath = "../../../../../test/tests/yttrium_hydrogen_system/" +else: # if in test folder + folderPath = "" +folderNameExpData = "PCT_data" +list_expData = [] +for temperature in temperature_list: + # Read the CSV file into a DataFrame + expData = pd.read_csv( + folderPath + folderNameExpData + "/" + str(int(temperature - C_to_K)) + ".csv" + ) + # Update units from mm HG to Pa + expData["Partial Pressure (Pa)"] = expData["Partial Pressure (mm Hg)"] * mmHg_to_Pa + # Delete column with pressure in mm Hg + expData = expData.drop(columns=["Partial Pressure (mm Hg)"]) + # Add a column for temperature + expData["Temperature (K)"] = temperature + # Organize by increasing order of atom ratio + expData = expData.sort_values(by="Atom Ratio (-)") + print(expData) + list_expData.append(expData) -MMHG_TO_PA = 133.322 +# ============================================================================ # +# Identify plateau region -COL_PRESSURE_EXP_LOG = "Partial Pressure" -COL_PRESSURE_PA = "Partial Pressure (Pa)" -COL_PRESSURE_MMHG = "Partial Pressure (mm Hg)" -COL_ATOM_RATIO = "Atom Ratio" -COL_TMAP_T = "temperature" -COL_TMAP_P = "pressure_H2_enclosure_1_at_interface" -COL_TMAP_AF = "atomic_fraction_H_enclosure_2_at_interface" -if "/tmap8/doc/" in script_folder.lower(): - root = "../../../../../test/tests/yttrium_hydrogen_system/" -else: - root = "" +# Method to calculate the numerical derivative +def calculate_derivative(expData, x_col, y_col): + x = expData.iloc[:, x_col] + y = expData.iloc[:, y_col] + dy_dx = np.gradient(y, x) + return dy_dx -exp_data_dir = os.path.join(root, "PCT_data") -gold_dir = os.path.join(root, "gold") -# ------------------------------------------------------------------------------ -# Models -# ------------------------------------------------------------------------------ +# List to store plateau positions for each temperature +plateau_positions = {} + +# Loop through each temperature and calculate the derivative +for i, temperature in enumerate(temperature_list): + x_col = 0 # atom ratio + y_col = 1 # pressure + dy_dx = calculate_derivative(list_expData[i], x_col, y_col) # derivative + dy_dx_y = dy_dx / list_expData[i].iloc[:, y_col] + + # Identify the range of derivatives that correspond to the plateau region + plateau_threshold = 1 # Define a threshold for the plateau region + plateau_edges = np.where(dy_dx_y < plateau_threshold)[0] + + # Find the start and end indices of the plateau region + if len(plateau_edges) > 0: + start_index = plateau_edges[0] + end_index = plateau_edges[-1] + else: + start_index = end_index = None + + # Store the plateau edges + plateau_positions[temperature] = { + "start_index": int(start_index) if start_index is not None else None, + "start": ( + list_expData[i].iloc[start_index, [x_col, y_col]] + if start_index is not None + else None + ), + "end_index": int(end_index) if end_index is not None else None, + "end": ( + list_expData[i].iloc[end_index, [x_col, y_col]] + if end_index is not None + else None + ), + } + +# ============================================================================ # +# Fit the plateau pressure as a function of temperature + +# Calculate the average pressure on the plateau for each temperature +average_plateau_pressures = [ + ( + list_expData[i] + .iloc[ + plateau_positions[temperature]["start_index"] : plateau_positions[ + temperature + ]["end_index"] + + 1, + 1, + ] + .mean() + if plateau_positions[temperature]["start_index"] is not None + and plateau_positions[temperature]["end_index"] is not None + else None + ) + for i, temperature in enumerate(temperature_list) +] + + +# Define fitting function +def p0_lim_func(temperature): + return np.exp( + -26.1 + + 3.88 * 10 ** (-2) * np.array(temperature) + - 9.7 * 10 ** (-6) * np.square(temperature) + ) + + +p0_lim = p0_lim_func(temperature_list) + +# Plot the fit along with the data from the plateau pressure as a function of temperature +# Extract the plateau pressures for each temperature +plateau_pressures = average_plateau_pressures +# Filter out None values +filtered_temperatures = [ + temperature + for temperature, pressure in zip(temperature_list, plateau_pressures) + if pressure is not None +] +filtered_pressures = [ + pressure for pressure in plateau_pressures if pressure is not None +] + +# ============================================================================ # +# Plot the fit and the plateau pressures +fig = plt.figure(figsize=(5, 5)) +plt.plot(temperature_list, p0_lim, label="Fit", linestyle="--") +plt.scatter( + filtered_temperatures, filtered_pressures, color="red", label="Plateau Pressures" +) +plt.xlabel("Temperature (K)") +plt.ylabel("Pressure (Pa)") +plt.yscale("log") +plt.legend() +plt.grid(True) +plt.tight_layout() +plt.savefig("YHx_PCT_plateau_pressure_fit.png", bbox_inches="tight", dpi=300) +plt.close(fig) -def p0_lim_func(T): - return np.exp(-26.1 + 3.88e-2 * T - 9.7e-6 * T**2) +# ============================================================================ # +# Fit the high pressures as a function of temperature +def atom_ratio_eq_upper_func(temperature, pressure): + return 2 - ( + 1 + + np.exp( + 21.6 + - 0.0225 * temperature + + (-0.0445 + 7.18 * 10 ** (-4) * temperature) + * (np.log(pressure - p0_lim_func(temperature))) + ) + ) ** (-1) +# Create a meshgrid for the fit surface +pressure_range = np.linspace( + (min(list_expData[0].iloc[:, 1])), (max(list_expData[0].iloc[:, 1])), 100 +) +temperature_range = np.linspace(min(temperature_list), max(temperature_list), 100) +pressure_mesh, temperature_mesh = np.meshgrid(pressure_range, temperature_range) + +atom_ratio_eq_upper = atom_ratio_eq_upper_func(temperature_range, pressure_range) + +# ============================================================================ # +# Compare simulation data against model +# Read simulation data +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../../test/tests/yttrium_hydrogen_system/gold/" +else: # if in test folder + csv_folder = "./gold/" + +#High pressure files +TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") +TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") +TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") +TMAP8_prediction_T1173_P5e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P5e4_out.csv") + +TMAP8_prediction_T1273_P3e3_temperature = TMAP8_prediction_T1273_P3e3[ + "temperature" +].iat[-1] +TMAP8_prediction_T1273_P3e3_pressure = TMAP8_prediction_T1273_P3e3[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1273_P3e3_atomic_fraction = TMAP8_prediction_T1273_P3e3[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1273_P3e3_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1273_P3e3_temperature, TMAP8_prediction_T1273_P3e3_pressure +) + +TMAP8_prediction_T1173_P1e3_temperature = TMAP8_prediction_T1173_P1e3[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P1e3_pressure = TMAP8_prediction_T1173_P1e3[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P1e3_atomic_fraction = TMAP8_prediction_T1173_P1e3[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P1e3_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P1e3_temperature, TMAP8_prediction_T1173_P1e3_pressure +) + +TMAP8_prediction_T1173_P1e4_temperature = TMAP8_prediction_T1173_P1e4[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P1e4_pressure = TMAP8_prediction_T1173_P1e4[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P1e4_atomic_fraction = TMAP8_prediction_T1173_P1e4[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P1e4_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P1e4_temperature, TMAP8_prediction_T1173_P1e4_pressure +) + +TMAP8_prediction_T1173_P5e4_temperature = TMAP8_prediction_T1173_P5e4[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P5e4_pressure = TMAP8_prediction_T1173_P5e4[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P5e4_atomic_fraction = TMAP8_prediction_T1173_P5e4[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P5e4_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P5e4_temperature, TMAP8_prediction_T1173_P5e4_pressure +) + + + +# Low-pressure fit def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): - return 0.5 - ( - 0.001 + np.exp(-8.97e01 + 9.75e-2 * T + (1.20 - 4.41e-3 * T) * np.log(arg)) + return (1.01e-6 * np.square(T) -2.55e-3 * T + 2.156) - 10*( + 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) ) ** (-1) @@ -161,45 +362,47 @@ def rmse(y_true, y_pred): temperature_range = np.linspace(min(temperature_list), max(temperature_list), 100) pressure_mesh, temperature_mesh = np.meshgrid(pressure_range, temperature_range) -for f in low_files: - path = os.path.join(gold_dir, f) - if os.path.exists(path): - try: - tmap_low[f] = pd.read_csv(path) - except Exception as e: - print(f"WARNING: could not read {path}: {e}") - -for f in high_files: - path = os.path.join(gold_dir, f) - if os.path.exists(path): - try: - tmap_high[f] = pd.read_csv(path) - except Exception as e: - print(f"WARNING: could not read {path}: {e}") + T = df["temperature"].iat[-1] + P = df["pressure_H2_enclosure_1_at_interface"].iat[-1] + xH = df["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] + + xH_model_low = atom_ratio_eq_lower_func(T, P) +<<<<<<< HEAD <<<<<<< HEAD prediction_points = load_prediction_points(csv_folder) prediction_rmspe = compute_prediction_rmspe(csv_folder) ======= # ------------------------------------------------------------------------------ +======= + low_predictions.append({ + "file": fname, + "T": T, + "P": P, + "xH": xH, + "xH_model": xH_model_low, + "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), + }) + +# ============================================================================ # +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) # Colors (consistent palette by temperature) -# ------------------------------------------------------------------------------ TEMP_COLOR_MAP = { - 1173: "#1f77b4", - 1273: "#ff7f0e", - 1373: "#2ca02c", - 1473: "#d62728", - 1573: "#9467bd", + 1173: "#1f77b4", # blue + 1273: "#ff7f0e", # orange + 1373: "#2ca02c", # green + 1473: "#d62728", # red + 1573: "#9467bd", # purple } - - def color_for_T(T, idx): - if int(T) in TEMP_COLOR_MAP: - return TEMP_COLOR_MAP[int(T)] + Ti = int(T) + if Ti in TEMP_COLOR_MAP: + return TEMP_COLOR_MAP[Ti] palette = plt.cm.tab20 return palette(idx % 20) +<<<<<<< HEAD # ------------------------------------------------------------------------------ # Combined 2D Fit Figure @@ -208,102 +411,198 @@ def color_for_T(T, idx): # ============================================================================ # # Plot the experimental data, the fit, and the TMAP8 results +======= +# ============================================================================ # +# Plot the experimental data, the fit, and the TMAP8 results on a 3D plot +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) fig = plt.figure(figsize=(12, 8)) -ax = plt.gca() +ax = fig.add_subplot(111, projection="3d") -# Collect handles/labels -high_data_handles, high_data_labels = [], [] -high_fit_handles, high_fit_labels = [], [] +# Plot all the data points (colored by temperature) +for i, expData in enumerate(list_expData): + T = expData["Temperature (K)"].iloc[0] + color_T = color_for_T(T, i) + ax.scatter( + expData["Partial Pressure (Pa)"], + expData["Temperature (K)"], + expData["Atom Ratio (-)"], + label=f'{T} K', + color=color_T, + s=16, + ) + +# Initialize atom_ratio_mesh with the correct dimensions (High Pressure) +atom_ratio_eq_upper_mesh = np.zeros_like(pressure_mesh) -low_fit_handles, low_fit_labels = [], [] # no low_data collected for legend +# Create a surface for the fit (High Pressure) +for i, pressure in enumerate(pressure_range): + for j, temperature in enumerate(temperature_range): + atom_ratio_eq_upper_mesh[j, i] = ( + atom_ratio_eq_upper_func(temperature, pressure) + if pressure > p0_lim_func(temperature) + else 0 + ) + +# Initialize atom_ratio_mesh with the correct dimensions (Low Pressure) +atom_ratio_eq_lower_mesh = np.zeros_like(pressure_mesh) + +# Create a surface for the fit (Low Pressure) +for i, pressure in enumerate(pressure_range): + for j, temperature in enumerate(temperature_range): + if pressure <= p0_lim_func(temperature): + atom_ratio_eq_lower_mesh[j, i] = ( + atom_ratio_eq_lower_func(temperature, pressure) + if pressure < p0_lim_func(temperature) + else 0 + ) + +# Plot the fit surface (High Pressure) +ax.plot_surface( + pressure_mesh, temperature_mesh, atom_ratio_eq_upper_mesh, color="blue", alpha=0.3 +) +# Plot the fit surface (Low Pressure) +ax.plot_surface( + pressure_mesh, temperature_mesh, atom_ratio_eq_lower_mesh, color="green", alpha=0.3 +) +ax.set_xlabel("Partial Pressure (Pa)") +ax.set_ylabel("Temperature (K)") +ax.set_zlabel("Atom Ratio (-)") +ax.set_title( + "3D Plot of Partial Pressure, Temperature, and Atom Ratio with Fit Surface" +) +ax.set_zlim(0, 2) +ax.legend(loc="upper center", ncols=5) +plt.tight_layout() +ax.set_box_aspect(None, zoom=0.95) +plt.savefig("YHx_PCT_fit_3D.png", bbox_inches="tight", dpi=300) +plt.close(fig) + +# Initialize a dictionary to store RMSE values for each temperature +RMSE_values_high = {} # (High pressure) +RMSE_values_low = {} # (Low pressure) + +# Plot the data points and the fit function for each temperature +fig = plt.figure(figsize=(12, 6)) + +print("temperature_list", temperature_list) + +# -------------------- Legend collections -------------------- +high_data_handles, high_data_labels = [], [] +high_fit_handles, high_fit_labels = [], [] +low_fit_handles, low_fit_labels = [], [] tmap_high_handles, tmap_high_labels = [], [] tmap_low_handles, tmap_low_labels = [], [] -for i, T in enumerate(TEMPERATURES_K): - df = data_by_temp.get(T) - if df is None: - continue +for i, temperature in enumerate(temperature_list): + # Extract the data points for the current temperature + expData = list_expData[i] + pressures = expData["Partial Pressure (Pa)"] + atom_ratios = expData["Atom Ratio (-)"] + + # color by temperature + color_T = color_for_T(temperature, i) + + index_limit = plateau_positions[temperature]["end_index"] + if index_limit is not None: + # Select only the values that are above the transition region + pressures_upper = pressures[index_limit:] + atom_ratios_upper = atom_ratios[index_limit:] + + # Calculate the fit values using the function + fit_values_upper = atom_ratio_eq_upper_func(temperature, pressures_upper) + + # remove nan values from fit_values_upper and the corresponding index from atom_ratios_upper and pressures_upper + index_not_nan = ~np.isnan(fit_values_upper) + fit_values_upper = fit_values_upper[index_not_nan] + atom_ratios_upper = atom_ratios_upper[index_not_nan] + pressures_upper = pressures_upper[index_not_nan] + + # Calculate the RMSE for the current temperature (high) + RMSE = np.sqrt( + np.mean((np.array(atom_ratios_upper) - np.array(fit_values_upper)) ** 2) + ) + RMSE_values_high[temperature] = RMSE - P = df[COL_PRESSURE_PA].values.astype(float) - AR = df[COL_ATOM_RATIO].values.astype(float) - color_T = color_for_T(T, i) + # Plot the data points + sc_hi = plt.scatter( + pressures_upper, + atom_ratios_upper, + color=color_T, + s=16, + ) + high_data_handles.append(sc_hi) + high_data_labels.append(f"{temperature} K Data") - # ---- Low branch ---- - idx_low = AR < 0.5 - if np.any(idx_low): - P_lo, AR_lo = P[idx_low], AR[idx_low] - fit_lo = atom_ratio_eq_lower_func(T, P_lo) - - # Plot low data (unlabeled to avoid legend duplication) - plt.scatter(P_lo, AR_lo, color=color_T, s=16) - - # Fit line with RMSE label - Pmin = max(np.min(P_lo), 1e-12) - Pmax = np.max(P_lo) - if Pmax > Pmin: - Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) - (ln_lo,) = plt.plot( - Ps, atom_ratio_eq_lower_func(T, Ps), "--", color=color_T - ) - else: - (ln_lo,) = plt.plot(P_lo, fit_lo, "--", color=color_T) - low_fit_handles.append(ln_lo) - low_fit_labels.append(f"{T} K Low P Fit RMSE {rmse(AR_lo, fit_lo):.3f}") - - # ---- High branch ---- - idx_hi = AR > ATOM_RATIO_HIGH - if np.any(idx_hi): - P_hi, AR_hi = P[idx_hi], AR[idx_hi] - fit_hi = atom_ratio_eq_upper_func(T, P_hi) - valid = np.isfinite(fit_hi) - P_hi, AR_hi, fit_hi = P_hi[valid], AR_hi[valid], fit_hi[valid] - - if len(fit_hi): - # High data (collect for legend) - sc_hi = plt.scatter(P_hi, AR_hi, color=color_T, s=16) - high_data_handles.append(sc_hi) - high_data_labels.append(f"{T} K Data") - - # High fit with RMSE - Pmin = max(np.min(P_hi), 1e-12) - Pmax = np.max(P_hi) - if Pmax > Pmin: - Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) - (ln_hi,) = plt.plot( - Ps, atom_ratio_eq_upper_func(T, Ps), "-", color=color_T - ) - else: - (ln_hi,) = plt.plot(P_hi, fit_hi, "-", color=color_T) - high_fit_handles.append(ln_hi) - high_fit_labels.append(f"{T} K High P Fit RMSE {rmse(AR_hi, fit_hi):.3f}") - - -# ---- TMAP8 overlays: split into High vs Low ---- -def overlay_tmap_split(df): - T_pred = float(df[COL_TMAP_T].iat[-1]) - P_pred = float(df[COL_TMAP_P].iat[-1]) - AF_pred = float(df[COL_TMAP_AF].iat[-1]) - p0 = float(p0_lim_func(T_pred)) - - if P_pred < p0: - AF_model = float(atom_ratio_eq_lower_func(T_pred, np.array([P_pred]))[0]) - marker = "*" - err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan - h = plt.scatter(P_pred, AF_pred, s=70, marker=marker, color="k") - tmap_low_handles.append(h) - tmap_low_labels.append(f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)") - else: - AF_model = float(atom_ratio_eq_upper_func(T_pred, np.array([P_pred]))[0]) - marker = "x" - err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan - h = plt.scatter(P_pred, AF_pred, s=70, marker=marker, color="k") - tmap_high_handles.append(h) - tmap_high_labels.append( - f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)" + # Plot the fit function + (ln_hi,) =plt.plot( + pressures_upper, + fit_values_upper, + color=color_T, + linestyle="-", + ) + high_fit_handles.append(ln_hi) + high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") + + + def ar_max_low_p(T): + """ + Temperature-dependent maximum atom ratio for the low-pressure branch: + Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 + """ + T = float(T) + return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + + # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) + Ar_Max_Low_P_T = ar_max_low_p(temperature) + + # Ensure we have arrays + pressures_arr = np.asarray(pressures, dtype=float) + atom_ratios_arr = np.asarray(atom_ratios, dtype=float) + + # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) + mask = atom_ratios_arr <= Ar_Max_Low_P_T + low_p_index = np.where(mask)[0][-1] if np.any(mask) else None + + # plot the lower-pressure fit and data below the plateau with RMSE + if low_p_index is not None: + # Values at and below the threshold index (include low_p_index to capture edge) + pressures_lower = pressures_arr[: low_p_index + 1] + atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] + + # Compute the lower-fit values + fit_values_lower = atom_ratio_eq_lower_func(temperature, pressures_lower) + + # Remove NaNs (domain or numerical issues) + index_not_nan_low = ~np.isnan(fit_values_lower) + fit_values_lower = fit_values_lower[index_not_nan_low] + atom_ratios_lower = atom_ratios_lower[index_not_nan_low] + pressures_lower = pressures_lower[index_not_nan_low] + + # Calculate the RMSE for the current temperature (low) + RMSE = np.sqrt( + np.mean((np.array(atom_ratios_lower) - np.array(fit_values_lower)) ** 2) + ) + RMSE_values_low[temperature] = RMSE + + # Plot the lower data -- keep plotted, but do NOT include in legend + plt.scatter( + pressures_lower, + atom_ratios_lower, + color=color_T, + s=16 ) + # Plot the lower fit -- dashed style + color and collect handle + (ln_lo,) = plt.plot( + pressures_lower, + fit_values_lower, + color=color_T, + linestyle="--", + label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + ) +<<<<<<< HEAD # Plot the data points plt.scatter(pressures_upper, atom_ratios_upper, label=f"{temperature} K Data") @@ -328,11 +627,106 @@ def overlay_tmap_split(df): color="k", s=90, ) +======= + # Include RMSE in low fit legend ordering + low_fit_handles.append(ln_lo) + low_fit_labels.append( + f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + ) +# plot the TMAP8 predictions +error = ( + abs( + TMAP8_prediction_T1273_P3e3_atomic_fraction + - analytical_equation_T1273_P3e3_atomic_fraction + ) + / analytical_equation_T1273_P3e3_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1273_P3e3_pressure, + TMAP8_prediction_T1273_P3e3_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P1e3_atomic_fraction + - analytical_equation_T1173_P1e3_atomic_fraction + ) + / analytical_equation_T1173_P1e3_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P1e3_pressure, + TMAP8_prediction_T1173_P1e3_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P1e4_atomic_fraction + - analytical_equation_T1173_P1e4_atomic_fraction + ) + / analytical_equation_T1173_P1e4_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P1e4_pressure, + TMAP8_prediction_T1173_P1e4_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P5e4_atomic_fraction + - analytical_equation_T1173_P5e4_atomic_fraction + ) + / analytical_equation_T1173_P5e4_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P5e4_pressure, + TMAP8_prediction_T1173_P5e4_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +#plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles +for item in low_predictions: + T = item["T"] + P = item["P"] + xH = item["xH"] + err = item["error_pct"] + + label_txt = ( + f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" + if np.isfinite(err) else + f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + ) + h = plt.scatter(P, xH, marker="*", color="k", s=90) + tmap_low_handles.append(h) + tmap_low_labels.append(label_txt) +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -plt.xscale("log") plt.xlabel("Partial Pressure (Pa)") plt.ylabel("Atom Ratio (-)") plt.xscale("log") +<<<<<<< HEAD plt.text( 0.02, 0.98, @@ -342,7 +736,10 @@ def overlay_tmap_split(df): bbox={"facecolor": "white", "alpha": 0.8, "edgecolor": "none"}, ) plt.legend(bbox_to_anchor=(1.1, 1.05)) +======= +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) plt.grid(True) +plt.tight_layout() # -------------------- Legend assembly (single column, ordered groups) -------------------- combined_handles = [] @@ -385,13 +782,153 @@ def overlay_tmap_split(df): borderaxespad=0.0, # reduce extra padding between axes and legend ) -# Optional: tidy the internal layout of the legend entries -try: - legend._legend_box.align = "left" -except Exception: - pass -plt.savefig("YHx_PCT_fit_2D.png", dpi=FIG_DPI, bbox_inches="tight") +plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) +plt.close(fig) + +# print the High RMSE values for each temperature +print("temperatures (K) and RMSE High values: ", RMSE_values_high) + +# print the average RMSE value +average_rmse = np.mean(list(RMSE_values_high.values())) +print(f"Average RMSE: {average_rmse:.2f}") + + +# print the Low RMSE values for each temperature +print("temperatures (K) and RMSE Low values: ", RMSE_values_low) + +# print the average RMSE value +average_rmse = np.mean(list(RMSE_values_low.values())) +print(f"Average RMSE: {average_rmse:.2f}") + + +# ------------------------------------------------------------------------------ +# Raw plot (experimental data only) +# ------------------------------------------------------------------------------ + +fig = plt.figure(figsize=(10, 6)) + +for i, expData in enumerate(list_expData): + # Get temperature and (optional) color mapping if available + T = expData["Temperature (K)"].iloc[0] + try: + color_T = color_for_T(T, i) # uses the temp-color palette if defined earlier + except NameError: + color_T = None # fallback: let Matplotlib choose default colors + + + # Scatter (Atom Ratio vs Partial Pressure) and connecting line + x = expData["Atom Ratio (-)"].values + y = expData["Partial Pressure (Pa)"].values + + plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) + plt.plot(x, y, color=color_T) + +plt.yscale("log") +plt.xlabel("Atom Ratio (-)") +plt.ylabel("Partial Pressure (Pa)") +plt.grid(True) +plt.legend() +plt.tight_layout() +plt.savefig("YHx_PCT_Data.png", dpi=300) +plt.close(fig) + + + + +# ------------------------------------------------------------------------------ +# Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line +# with two legends: temperature legend outside-top, ar-max fit legend inside +# ------------------------------------------------------------------------------ + +fig = plt.figure(figsize=(10, 6)) +ax = plt.gca() + +# If not already defined earlier in your script: +def ar_max_low_p(T): + """ + Temperature-dependent maximum atom ratio for the low-pressure branch: + Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 + """ + T = float(T) + return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + +# Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) +ar_line_x, ar_line_y, temp_order = [], [], [] + +# Collect temperature plot handles for the outside legend +temp_handles, temp_labels = [], [] + +for i, expData in enumerate(list_expData): + # Temperature and color + T = float(expData["Temperature (K)"].iloc[0]) + try: + color_T = color_for_T(T, i) # if defined earlier + except NameError: + color_T = None + + # Experimental curves: Atom Ratio vs Partial Pressure (lines only) + x = expData["Atom Ratio (-)"].values.astype(float) + y = expData["Partial Pressure (Pa)"].values.astype(float) + + # Plot experimental as solid lines (no scatter) + (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") + temp_handles.append(ln_temp) + temp_labels.append(f"{int(T)} K") + + # Build dashed line point for this temperature + ar_line_x.append(ar_max_low_p(T)) + ar_line_y.append(float(p0_lim_func(T))) # plateau pressure fit + temp_order.append(T) + +# Sort dashed line by temperature to ensure a clean curve +order = np.argsort(np.array(temp_order)) +ar_line_x = np.array(ar_line_x)[order] +ar_line_y = np.array(ar_line_y)[order] + +# Plot the dashed line (ar max vs plateau p0) +(ar_handle,) = ax.plot( + ar_line_x, + ar_line_y, + linestyle="--", + color="k", + linewidth=1.6, + label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", +) + +# Axes formatting +ax.set_yscale("log") +ax.set_xlabel("Atom Ratio (-)") +ax.set_ylabel("Partial Pressure (Pa)") +ax.grid(True) + +# -------------------- Legends -------------------- +# 1) Outside-top temperature legend (use fig.legend and leave margin at top) +ncols_temp = min(len(temp_handles), 5) # choose a sensible number of columns +legend_temp = fig.legend( + temp_handles, + temp_labels, + ncols=ncols_temp, + loc="upper center", + bbox_to_anchor=(0.5, 1.06), + fontsize=9, + frameon=True, +) + +# Make room at the top for the outside legend +plt.tight_layout(rect=[0, 0, 1, 0.94]) + +# 2) Inside axes legend for the dashed Ar_Max_Low_P fit +legend_ar = ax.legend( + handles=[ar_handle], + labels=["Fitted Maximum Atomic Ratio in the Low‑Pressure Regime"], + loc="best", + fontsize=9, + frameon=True, +) + +# Save +plt.savefig("YHx_PCT_Data_Vs_ArMaxFit.png", dpi=300, bbox_inches="tight") plt.close(fig) # print the RMSE values for each temperature diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv index 83cc5eed4..cf9e02185 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv @@ -1,224 +1,224 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.094468330552351,6075.625,0.1889366611047,12151.25,0.0017139800323914,6075.7194683306,1000,1000,1273.15 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+776883754.35958,0.14004788097706,0.045886049395528,3415.5974098498,0.091800354929981,6807.0272548899,0.0011126680449188,3415.6432958992,600.18479376188,600.3695874534,1573.15 +786883754.35958,0.1400472274794,0.045885242477577,3414.8913689692,0.091797127258791,6806.9954916364,0.0011126315197737,3414.9372542117,600.1742393583,600.34847865025,1573.15 From c742ba4e0b24924dbf890f87f33b5029acea1ca1 Mon Sep 17 00:00:00 2001 From: Bowers Date: Wed, 1 Apr 2026 10:28:53 -0600 Subject: [PATCH 07/34] Formatting --- .../figures/comparison_YHx_PCT.py | 89 ++++++++++--------- .../comparison_YHx_PCT.py | 87 ++++++++++-------- 2 files changed, 98 insertions(+), 78 deletions(-) diff --git a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py index 82ed38e84..e95d1c35e 100644 --- a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py +++ b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py @@ -186,7 +186,7 @@ def atom_ratio_eq_upper_func(temperature, pressure): else: # if in test folder csv_folder = "./gold/" -#High pressure files +# High pressure files TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") @@ -245,13 +245,12 @@ def atom_ratio_eq_upper_func(temperature, pressure): ) - # Low-pressure fit def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): - return (1.01e-6 * np.square(T) -2.55e-3 * T + 2.156) - 10*( + return (1.01e-6 * np.square(T) - 2.55e-3 * T + 2.156) - 10 * ( 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) ) ** (-1) @@ -275,14 +274,16 @@ def atom_ratio_eq_lower_func(T, P): xH_model_low = atom_ratio_eq_lower_func(T, P) - low_predictions.append({ - "file": fname, - "T": T, - "P": P, - "xH": xH, - "xH_model": xH_model_low, - "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), - }) + low_predictions.append( + { + "file": fname, + "T": T, + "P": P, + "xH": xH, + "xH_model": xH_model_low, + "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), + } + ) # ============================================================================ # # Colors (consistent palette by temperature) @@ -293,6 +294,8 @@ def atom_ratio_eq_lower_func(T, P): 1473: "#d62728", # red 1573: "#9467bd", # purple } + + def color_for_T(T, idx): Ti = int(T) if Ti in TEMP_COLOR_MAP: @@ -300,6 +303,7 @@ def color_for_T(T, idx): palette = plt.cm.tab20 return palette(idx % 20) + # ============================================================================ # # Plot the experimental data, the fit, and the TMAP8 results on a 3D plot fig = plt.figure(figsize=(12, 8)) @@ -313,7 +317,7 @@ def color_for_T(T, idx): expData["Partial Pressure (Pa)"], expData["Temperature (K)"], expData["Atom Ratio (-)"], - label=f'{T} K', + label=f"{T} K", color=color_T, s=16, ) @@ -339,8 +343,8 @@ def color_for_T(T, idx): if pressure <= p0_lim_func(temperature): atom_ratio_eq_lower_mesh[j, i] = ( atom_ratio_eq_lower_func(temperature, pressure) - if pressure < p0_lim_func(temperature) - else 0 + if pressure < p0_lim_func(temperature) + else 0 ) # Plot the fit surface (High Pressure) @@ -412,7 +416,7 @@ def color_for_T(T, idx): RMSE_values_high[temperature] = RMSE # Plot the data points - sc_hi = plt.scatter( + sc_hi = plt.scatter( pressures_upper, atom_ratios_upper, color=color_T, @@ -422,7 +426,7 @@ def color_for_T(T, idx): high_data_labels.append(f"{temperature} K Data") # Plot the fit function - (ln_hi,) =plt.plot( + (ln_hi,) = plt.plot( pressures_upper, fit_values_upper, color=color_T, @@ -431,20 +435,19 @@ def color_for_T(T, idx): high_fit_handles.append(ln_hi) high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") - def ar_max_low_p(T): """ Temperature-dependent maximum atom ratio for the low-pressure branch: Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 """ T = float(T) - return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) Ar_Max_Low_P_T = ar_max_low_p(temperature) # Ensure we have arrays - pressures_arr = np.asarray(pressures, dtype=float) + pressures_arr = np.asarray(pressures, dtype=float) atom_ratios_arr = np.asarray(atom_ratios, dtype=float) # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) @@ -454,7 +457,7 @@ def ar_max_low_p(T): # plot the lower-pressure fit and data below the plateau with RMSE if low_p_index is not None: # Values at and below the threshold index (include low_p_index to capture edge) - pressures_lower = pressures_arr[: low_p_index + 1] + pressures_lower = pressures_arr[: low_p_index + 1] atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] # Compute the lower-fit values @@ -462,9 +465,9 @@ def ar_max_low_p(T): # Remove NaNs (domain or numerical issues) index_not_nan_low = ~np.isnan(fit_values_lower) - fit_values_lower = fit_values_lower[index_not_nan_low] + fit_values_lower = fit_values_lower[index_not_nan_low] atom_ratios_lower = atom_ratios_lower[index_not_nan_low] - pressures_lower = pressures_lower[index_not_nan_low] + pressures_lower = pressures_lower[index_not_nan_low] # Calculate the RMSE for the current temperature (low) RMSE = np.sqrt( @@ -473,12 +476,7 @@ def ar_max_low_p(T): RMSE_values_low[temperature] = RMSE # Plot the lower data -- keep plotted, but do NOT include in legend - plt.scatter( - pressures_lower, - atom_ratios_lower, - color=color_T, - s=16 - ) + plt.scatter(pressures_lower, atom_ratios_lower, color=color_T, s=16) # Plot the lower fit -- dashed style + color and collect handle (ln_lo,) = plt.plot( @@ -486,14 +484,12 @@ def ar_max_low_p(T): fit_values_lower, color=color_T, linestyle="--", - label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}", ) # Include RMSE in low fit legend ordering low_fit_handles.append(ln_lo) - low_fit_labels.append( - f"{temperature} K Low P Fit RMSE {RMSE:.2f}" - ) + low_fit_labels.append(f"{temperature} K Low P Fit RMSE {RMSE:.2f}") # plot the TMAP8 predictions error = ( abs( @@ -511,7 +507,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -529,7 +527,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -547,7 +547,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -565,9 +567,11 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) -#plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles +# plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles for item in low_predictions: T = item["T"] P = item["P"] @@ -576,8 +580,8 @@ def ar_max_low_p(T): label_txt = ( f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) else - f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" ) h = plt.scatter(P, xH, marker="*", color="k", s=90) tmap_low_handles.append(h) @@ -664,7 +668,6 @@ def ar_max_low_p(T): except NameError: color_T = None # fallback: let Matplotlib choose default colors - # Scatter (Atom Ratio vs Partial Pressure) and connecting line x = expData["Atom Ratio (-)"].values y = expData["Partial Pressure (Pa)"].values @@ -682,8 +685,6 @@ def ar_max_low_p(T): plt.close(fig) - - # ------------------------------------------------------------------------------ # Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line # with two legends: temperature legend outside-top, ar-max fit legend inside @@ -692,6 +693,7 @@ def ar_max_low_p(T): fig = plt.figure(figsize=(10, 6)) ax = plt.gca() + # If not already defined earlier in your script: def ar_max_low_p(T): """ @@ -699,7 +701,8 @@ def ar_max_low_p(T): Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 """ T = float(T) - return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 + # Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) ar_line_x, ar_line_y, temp_order = [], [], [] diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index d3c7ce80b..37b46d4d7 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -190,7 +190,7 @@ def atom_ratio_eq_upper_func(temperature, pressure): else: # if in test folder csv_folder = "./gold/" -#High pressure files +# High pressure files TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") @@ -249,13 +249,12 @@ def atom_ratio_eq_upper_func(temperature, pressure): ) - # Low-pressure fit def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): - return (1.01e-6 * np.square(T) -2.55e-3 * T + 2.156) - 10*( + return (1.01e-6 * np.square(T) - 2.55e-3 * T + 2.156) - 10 * ( 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) ) ** (-1) @@ -368,6 +367,7 @@ def rmse(y_true, y_pred): xH_model_low = atom_ratio_eq_lower_func(T, P) +<<<<<<< HEAD <<<<<<< HEAD <<<<<<< HEAD prediction_points = load_prediction_points(csv_folder) @@ -384,6 +384,18 @@ def rmse(y_true, y_pred): "xH_model": xH_model_low, "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), }) +======= + low_predictions.append( + { + "file": fname, + "T": T, + "P": P, + "xH": xH, + "xH_model": xH_model_low, + "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), + } + ) +>>>>>>> 3c02387f (Formatting) # ============================================================================ # >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) @@ -395,6 +407,8 @@ def rmse(y_true, y_pred): 1473: "#d62728", # red 1573: "#9467bd", # purple } + + def color_for_T(T, idx): Ti = int(T) if Ti in TEMP_COLOR_MAP: @@ -403,6 +417,7 @@ def color_for_T(T, idx): return palette(idx % 20) <<<<<<< HEAD +<<<<<<< HEAD # ------------------------------------------------------------------------------ # Combined 2D Fit Figure @@ -412,6 +427,9 @@ def color_for_T(T, idx): # ============================================================================ # # Plot the experimental data, the fit, and the TMAP8 results ======= +======= + +>>>>>>> 3c02387f (Formatting) # ============================================================================ # # Plot the experimental data, the fit, and the TMAP8 results on a 3D plot >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) @@ -426,7 +444,7 @@ def color_for_T(T, idx): expData["Partial Pressure (Pa)"], expData["Temperature (K)"], expData["Atom Ratio (-)"], - label=f'{T} K', + label=f"{T} K", color=color_T, s=16, ) @@ -452,8 +470,8 @@ def color_for_T(T, idx): if pressure <= p0_lim_func(temperature): atom_ratio_eq_lower_mesh[j, i] = ( atom_ratio_eq_lower_func(temperature, pressure) - if pressure < p0_lim_func(temperature) - else 0 + if pressure < p0_lim_func(temperature) + else 0 ) # Plot the fit surface (High Pressure) @@ -525,7 +543,7 @@ def color_for_T(T, idx): RMSE_values_high[temperature] = RMSE # Plot the data points - sc_hi = plt.scatter( + sc_hi = plt.scatter( pressures_upper, atom_ratios_upper, color=color_T, @@ -535,7 +553,7 @@ def color_for_T(T, idx): high_data_labels.append(f"{temperature} K Data") # Plot the fit function - (ln_hi,) =plt.plot( + (ln_hi,) = plt.plot( pressures_upper, fit_values_upper, color=color_T, @@ -544,20 +562,19 @@ def color_for_T(T, idx): high_fit_handles.append(ln_hi) high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") - def ar_max_low_p(T): """ Temperature-dependent maximum atom ratio for the low-pressure branch: Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 """ T = float(T) - return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) Ar_Max_Low_P_T = ar_max_low_p(temperature) # Ensure we have arrays - pressures_arr = np.asarray(pressures, dtype=float) + pressures_arr = np.asarray(pressures, dtype=float) atom_ratios_arr = np.asarray(atom_ratios, dtype=float) # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) @@ -567,7 +584,7 @@ def ar_max_low_p(T): # plot the lower-pressure fit and data below the plateau with RMSE if low_p_index is not None: # Values at and below the threshold index (include low_p_index to capture edge) - pressures_lower = pressures_arr[: low_p_index + 1] + pressures_lower = pressures_arr[: low_p_index + 1] atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] # Compute the lower-fit values @@ -575,9 +592,9 @@ def ar_max_low_p(T): # Remove NaNs (domain or numerical issues) index_not_nan_low = ~np.isnan(fit_values_lower) - fit_values_lower = fit_values_lower[index_not_nan_low] + fit_values_lower = fit_values_lower[index_not_nan_low] atom_ratios_lower = atom_ratios_lower[index_not_nan_low] - pressures_lower = pressures_lower[index_not_nan_low] + pressures_lower = pressures_lower[index_not_nan_low] # Calculate the RMSE for the current temperature (low) RMSE = np.sqrt( @@ -586,12 +603,7 @@ def ar_max_low_p(T): RMSE_values_low[temperature] = RMSE # Plot the lower data -- keep plotted, but do NOT include in legend - plt.scatter( - pressures_lower, - atom_ratios_lower, - color=color_T, - s=16 - ) + plt.scatter(pressures_lower, atom_ratios_lower, color=color_T, s=16) # Plot the lower fit -- dashed style + color and collect handle (ln_lo,) = plt.plot( @@ -599,7 +611,7 @@ def ar_max_low_p(T): fit_values_lower, color=color_T, linestyle="--", - label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}", ) <<<<<<< HEAD @@ -630,9 +642,7 @@ def ar_max_low_p(T): ======= # Include RMSE in low fit legend ordering low_fit_handles.append(ln_lo) - low_fit_labels.append( - f"{temperature} K Low P Fit RMSE {RMSE:.2f}" - ) + low_fit_labels.append(f"{temperature} K Low P Fit RMSE {RMSE:.2f}") # plot the TMAP8 predictions error = ( abs( @@ -650,7 +660,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -668,7 +680,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -686,7 +700,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -704,9 +720,11 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) -#plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles +# plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles for item in low_predictions: T = item["T"] P = item["P"] @@ -715,8 +733,8 @@ def ar_max_low_p(T): label_txt = ( f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) else - f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" ) h = plt.scatter(P, xH, marker="*", color="k", s=90) tmap_low_handles.append(h) @@ -816,7 +834,6 @@ def ar_max_low_p(T): except NameError: color_T = None # fallback: let Matplotlib choose default colors - # Scatter (Atom Ratio vs Partial Pressure) and connecting line x = expData["Atom Ratio (-)"].values y = expData["Partial Pressure (Pa)"].values @@ -834,8 +851,6 @@ def ar_max_low_p(T): plt.close(fig) - - # ------------------------------------------------------------------------------ # Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line # with two legends: temperature legend outside-top, ar-max fit legend inside @@ -844,6 +859,7 @@ def ar_max_low_p(T): fig = plt.figure(figsize=(10, 6)) ax = plt.gca() + # If not already defined earlier in your script: def ar_max_low_p(T): """ @@ -851,7 +867,8 @@ def ar_max_low_p(T): Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 """ T = float(T) - return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 + # Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) ar_line_x, ar_line_y, temp_order = [], [], [] From df0f78ae20fed6a2588436ce5a6cb1f286d1c848 Mon Sep 17 00:00:00 2001 From: Bowers Date: Wed, 1 Apr 2026 11:10:08 -0600 Subject: [PATCH 08/34] Formatting source files --- src/interfacekernels/ADMatInterfaceReactionYHxPCT.C | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 91a31d576..fc9b6a49a 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -101,13 +101,14 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) else if (neighbor_pressure < limit_pressure) { // Upper limit in the low pressure region - Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) -2.55e-3 * _neighbor_temperature[_qp] + 2.156; + Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - + 2.55e-3 * _neighbor_temperature[_qp] + 2.156; // Low pressure region - atomic_fraction = - Ar_Max_LP_fit - 10 * pow( 0.001 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + - (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * - log(max(limit_pressure - neighbor_pressure, 1e-10))), - -1); + atomic_fraction = Ar_Max_LP_fit - + 10 * pow(0.001 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + + (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * + log(max(limit_pressure - neighbor_pressure, 1e-10))), + -1); } // Convert to concentration From 1dbb7675cc27746eb81072b38ed2b20903c4ade7 Mon Sep 17 00:00:00 2001 From: Anthony-Bowers08 Date: Thu, 2 Apr 2026 11:30:05 -0600 Subject: [PATCH 09/34] Update src/interfacekernels/ADMatInterfaceReactionYHxPCT.C Co-authored-by: Pierre-Clement Simon --- src/interfacekernels/ADMatInterfaceReactionYHxPCT.C | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index fc9b6a49a..f8fae0225 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -81,7 +81,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) // Calculate the atomic fraction based on the PCT curve if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) { - // Low pressure region, max limit + // High pressure region, near limit atomic_fraction = 0.5; } else if (neighbor_pressure > limit_pressure) From 5c206cf9cc92110860c96003c0f92fb93dc61770 Mon Sep 17 00:00:00 2001 From: Anthony-Bowers08 Date: Thu, 2 Apr 2026 11:30:37 -0600 Subject: [PATCH 10/34] Update src/interfacekernels/ADMatInterfaceReactionYHxPCT.C Co-authored-by: Pierre-Clement Simon --- src/interfacekernels/ADMatInterfaceReactionYHxPCT.C | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index f8fae0225..627095c5e 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -95,7 +95,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) else if ((neighbor_pressure < limit_pressure) && (abs(neighbor_pressure - limit_pressure) < tolerance)) { - // High pressure region, min limit + // Low pressure region, near limit atomic_fraction = 1.0; } else if (neighbor_pressure < limit_pressure) From 6cba9186360b33ba97535fa53f2c135679dd45e1 Mon Sep 17 00:00:00 2001 From: Bowers Date: Thu, 2 Apr 2026 14:29:05 -0600 Subject: [PATCH 11/34] Modfications to linkage and C. File --- .../figures/comparison_YHx_PCT.py | 784 +----------------- .../ADMatInterfaceReactionYHxPCT.C | 7 +- .../gold/YHx_PCT_T1273_P3e2_out.csv | 2 +- 3 files changed, 6 insertions(+), 787 deletions(-) mode change 100644 => 120000 doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py diff --git a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py deleted file mode 100644 index e95d1c35e..000000000 --- a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py +++ /dev/null @@ -1,783 +0,0 @@ -# Import Required Libraries -# Import the necessary libraries, including pandas. - -import matplotlib.pyplot as plt -import numpy as np -import pandas as pd -from mpl_toolkits.mplot3d import Axes3D -import os - -# Changes working directory to script directory (for consistent MooseDocs usage) -script_folder = os.path.dirname(__file__) -os.chdir(script_folder) - -# ============================================================================= # -# General parameters -mmHg_to_Pa = 133.322 # 1 mmHg = 133.322 Pa -C_to_K = 273.15 # 0 C = 273.15 K -temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C -temperature_list = [x + 273.15 for x in temperature_list] # K - -# ============================================================================ # -# Extract data from experiments -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - folderPath = "../../../../../test/tests/yttrium_hydrogen_system/" -else: # if in test folder - folderPath = "" -folderNameExpData = "PCT_data" -list_expData = [] -for temperature in temperature_list: - # Read the CSV file into a DataFrame - expData = pd.read_csv( - folderPath + folderNameExpData + "/" + str(int(temperature - C_to_K)) + ".csv" - ) - # Update units from mm HG to Pa - expData["Partial Pressure (Pa)"] = expData["Partial Pressure (mm Hg)"] * mmHg_to_Pa - # Delete column with pressure in mm Hg - expData = expData.drop(columns=["Partial Pressure (mm Hg)"]) - # Add a column for temperature - expData["Temperature (K)"] = temperature - # Organize by increasing order of atom ratio - expData = expData.sort_values(by="Atom Ratio (-)") - print(expData) - list_expData.append(expData) - -# ============================================================================ # -# Identify plateau region - - -# Method to calculate the numerical derivative -def calculate_derivative(expData, x_col, y_col): - x = expData.iloc[:, x_col] - y = expData.iloc[:, y_col] - dy_dx = np.gradient(y, x) - return dy_dx - - -# List to store plateau positions for each temperature -plateau_positions = {} - -# Loop through each temperature and calculate the derivative -for i, temperature in enumerate(temperature_list): - x_col = 0 # atom ratio - y_col = 1 # pressure - dy_dx = calculate_derivative(list_expData[i], x_col, y_col) # derivative - dy_dx_y = dy_dx / list_expData[i].iloc[:, y_col] - - # Identify the range of derivatives that correspond to the plateau region - plateau_threshold = 1 # Define a threshold for the plateau region - plateau_edges = np.where(dy_dx_y < plateau_threshold)[0] - - # Find the start and end indices of the plateau region - if len(plateau_edges) > 0: - start_index = plateau_edges[0] - end_index = plateau_edges[-1] - else: - start_index = end_index = None - - # Store the plateau edges - plateau_positions[temperature] = { - "start_index": int(start_index) if start_index is not None else None, - "start": ( - list_expData[i].iloc[start_index, [x_col, y_col]] - if start_index is not None - else None - ), - "end_index": int(end_index) if end_index is not None else None, - "end": ( - list_expData[i].iloc[end_index, [x_col, y_col]] - if end_index is not None - else None - ), - } - -# ============================================================================ # -# Fit the plateau pressure as a function of temperature - -# Calculate the average pressure on the plateau for each temperature -average_plateau_pressures = [ - ( - list_expData[i] - .iloc[ - plateau_positions[temperature]["start_index"] : plateau_positions[ - temperature - ]["end_index"] - + 1, - 1, - ] - .mean() - if plateau_positions[temperature]["start_index"] is not None - and plateau_positions[temperature]["end_index"] is not None - else None - ) - for i, temperature in enumerate(temperature_list) -] - - -# Define fitting function -def p0_lim_func(temperature): - return np.exp( - -26.1 - + 3.88 * 10 ** (-2) * np.array(temperature) - - 9.7 * 10 ** (-6) * np.square(temperature) - ) - - -p0_lim = p0_lim_func(temperature_list) - -# Plot the fit along with the data from the plateau pressure as a function of temperature -# Extract the plateau pressures for each temperature -plateau_pressures = average_plateau_pressures -# Filter out None values -filtered_temperatures = [ - temperature - for temperature, pressure in zip(temperature_list, plateau_pressures) - if pressure is not None -] -filtered_pressures = [ - pressure for pressure in plateau_pressures if pressure is not None -] - -# ============================================================================ # -# Plot the fit and the plateau pressures -fig = plt.figure(figsize=(5, 5)) -plt.plot(temperature_list, p0_lim, label="Fit", linestyle="--") -plt.scatter( - filtered_temperatures, filtered_pressures, color="red", label="Plateau Pressures" -) -plt.xlabel("Temperature (K)") -plt.ylabel("Pressure (Pa)") -plt.yscale("log") -plt.legend() -plt.grid(True) -plt.tight_layout() -plt.savefig("YHx_PCT_plateau_pressure_fit.png", bbox_inches="tight", dpi=300) -plt.close(fig) - - -# ============================================================================ # -# Fit the high pressures as a function of temperature -def atom_ratio_eq_upper_func(temperature, pressure): - return 2 - ( - 1 - + np.exp( - 21.6 - - 0.0225 * temperature - + (-0.0445 + 7.18 * 10 ** (-4) * temperature) - * (np.log(pressure - p0_lim_func(temperature))) - ) - ) ** (-1) - - -# Create a meshgrid for the fit surface -pressure_range = np.linspace( - (min(list_expData[0].iloc[:, 1])), (max(list_expData[0].iloc[:, 1])), 100 -) -temperature_range = np.linspace(min(temperature_list), max(temperature_list), 100) -pressure_mesh, temperature_mesh = np.meshgrid(pressure_range, temperature_range) - -atom_ratio_eq_upper = atom_ratio_eq_upper_func(temperature_range, pressure_range) - -# ============================================================================ # -# Compare simulation data against model -# Read simulation data -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - csv_folder = "../../../../../test/tests/yttrium_hydrogen_system/gold/" -else: # if in test folder - csv_folder = "./gold/" - -# High pressure files -TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") -TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") -TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") -TMAP8_prediction_T1173_P5e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P5e4_out.csv") - -TMAP8_prediction_T1273_P3e3_temperature = TMAP8_prediction_T1273_P3e3[ - "temperature" -].iat[-1] -TMAP8_prediction_T1273_P3e3_pressure = TMAP8_prediction_T1273_P3e3[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1273_P3e3_atomic_fraction = TMAP8_prediction_T1273_P3e3[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1273_P3e3_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1273_P3e3_temperature, TMAP8_prediction_T1273_P3e3_pressure -) - -TMAP8_prediction_T1173_P1e3_temperature = TMAP8_prediction_T1173_P1e3[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P1e3_pressure = TMAP8_prediction_T1173_P1e3[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P1e3_atomic_fraction = TMAP8_prediction_T1173_P1e3[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P1e3_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P1e3_temperature, TMAP8_prediction_T1173_P1e3_pressure -) - -TMAP8_prediction_T1173_P1e4_temperature = TMAP8_prediction_T1173_P1e4[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P1e4_pressure = TMAP8_prediction_T1173_P1e4[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P1e4_atomic_fraction = TMAP8_prediction_T1173_P1e4[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P1e4_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P1e4_temperature, TMAP8_prediction_T1173_P1e4_pressure -) - -TMAP8_prediction_T1173_P5e4_temperature = TMAP8_prediction_T1173_P5e4[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P5e4_pressure = TMAP8_prediction_T1173_P5e4[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P5e4_atomic_fraction = TMAP8_prediction_T1173_P5e4[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P5e4_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P5e4_temperature, TMAP8_prediction_T1173_P5e4_pressure -) - - -# Low-pressure fit -def atom_ratio_eq_lower_func(T, P): - p0 = p0_lim_func(T) - arg = np.maximum(p0 - P, 1e-12) - with np.errstate(divide="ignore", invalid="ignore"): - return (1.01e-6 * np.square(T) - 2.55e-3 * T + 2.156) - 10 * ( - 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) - ) ** (-1) - - -# Read low-pressure TMAP8 outputs and compute analytical low-fit values -low_files = { - "YHx_PCT_T1573_P5e3_out.csv", - "YHx_PCT_T1473_P3e3_out.csv", - "YHx_PCT_T1273_P3e2_out.csv", - "YHx_PCT_T1573_P6e2_out.csv", -} - -low_predictions = [] # store tuples for plotting later - -for fname in low_files: - df = pd.read_csv(csv_folder + fname) - - T = df["temperature"].iat[-1] - P = df["pressure_H2_enclosure_1_at_interface"].iat[-1] - xH = df["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] - - xH_model_low = atom_ratio_eq_lower_func(T, P) - - low_predictions.append( - { - "file": fname, - "T": T, - "P": P, - "xH": xH, - "xH_model": xH_model_low, - "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), - } - ) - -# ============================================================================ # -# Colors (consistent palette by temperature) -TEMP_COLOR_MAP = { - 1173: "#1f77b4", # blue - 1273: "#ff7f0e", # orange - 1373: "#2ca02c", # green - 1473: "#d62728", # red - 1573: "#9467bd", # purple -} - - -def color_for_T(T, idx): - Ti = int(T) - if Ti in TEMP_COLOR_MAP: - return TEMP_COLOR_MAP[Ti] - palette = plt.cm.tab20 - return palette(idx % 20) - - -# ============================================================================ # -# Plot the experimental data, the fit, and the TMAP8 results on a 3D plot -fig = plt.figure(figsize=(12, 8)) -ax = fig.add_subplot(111, projection="3d") - -# Plot all the data points (colored by temperature) -for i, expData in enumerate(list_expData): - T = expData["Temperature (K)"].iloc[0] - color_T = color_for_T(T, i) - ax.scatter( - expData["Partial Pressure (Pa)"], - expData["Temperature (K)"], - expData["Atom Ratio (-)"], - label=f"{T} K", - color=color_T, - s=16, - ) - -# Initialize atom_ratio_mesh with the correct dimensions (High Pressure) -atom_ratio_eq_upper_mesh = np.zeros_like(pressure_mesh) - -# Create a surface for the fit (High Pressure) -for i, pressure in enumerate(pressure_range): - for j, temperature in enumerate(temperature_range): - atom_ratio_eq_upper_mesh[j, i] = ( - atom_ratio_eq_upper_func(temperature, pressure) - if pressure > p0_lim_func(temperature) - else 0 - ) - -# Initialize atom_ratio_mesh with the correct dimensions (Low Pressure) -atom_ratio_eq_lower_mesh = np.zeros_like(pressure_mesh) - -# Create a surface for the fit (Low Pressure) -for i, pressure in enumerate(pressure_range): - for j, temperature in enumerate(temperature_range): - if pressure <= p0_lim_func(temperature): - atom_ratio_eq_lower_mesh[j, i] = ( - atom_ratio_eq_lower_func(temperature, pressure) - if pressure < p0_lim_func(temperature) - else 0 - ) - -# Plot the fit surface (High Pressure) -ax.plot_surface( - pressure_mesh, temperature_mesh, atom_ratio_eq_upper_mesh, color="blue", alpha=0.3 -) -# Plot the fit surface (Low Pressure) -ax.plot_surface( - pressure_mesh, temperature_mesh, atom_ratio_eq_lower_mesh, color="green", alpha=0.3 -) - -ax.set_xlabel("Partial Pressure (Pa)") -ax.set_ylabel("Temperature (K)") -ax.set_zlabel("Atom Ratio (-)") -ax.set_title( - "3D Plot of Partial Pressure, Temperature, and Atom Ratio with Fit Surface" -) -ax.set_zlim(0, 2) -ax.legend(loc="upper center", ncols=5) -plt.tight_layout() -ax.set_box_aspect(None, zoom=0.95) -plt.savefig("YHx_PCT_fit_3D.png", bbox_inches="tight", dpi=300) -plt.close(fig) - -# Initialize a dictionary to store RMSE values for each temperature -RMSE_values_high = {} # (High pressure) -RMSE_values_low = {} # (Low pressure) - -# Plot the data points and the fit function for each temperature -fig = plt.figure(figsize=(12, 6)) - -print("temperature_list", temperature_list) - -# -------------------- Legend collections -------------------- -high_data_handles, high_data_labels = [], [] -high_fit_handles, high_fit_labels = [], [] -low_fit_handles, low_fit_labels = [], [] -tmap_high_handles, tmap_high_labels = [], [] -tmap_low_handles, tmap_low_labels = [], [] - -for i, temperature in enumerate(temperature_list): - # Extract the data points for the current temperature - expData = list_expData[i] - pressures = expData["Partial Pressure (Pa)"] - atom_ratios = expData["Atom Ratio (-)"] - - # color by temperature - color_T = color_for_T(temperature, i) - - index_limit = plateau_positions[temperature]["end_index"] - if index_limit is not None: - # Select only the values that are above the transition region - pressures_upper = pressures[index_limit:] - atom_ratios_upper = atom_ratios[index_limit:] - - # Calculate the fit values using the function - fit_values_upper = atom_ratio_eq_upper_func(temperature, pressures_upper) - - # remove nan values from fit_values_upper and the corresponding index from atom_ratios_upper and pressures_upper - index_not_nan = ~np.isnan(fit_values_upper) - fit_values_upper = fit_values_upper[index_not_nan] - atom_ratios_upper = atom_ratios_upper[index_not_nan] - pressures_upper = pressures_upper[index_not_nan] - - # Calculate the RMSE for the current temperature (high) - RMSE = np.sqrt( - np.mean((np.array(atom_ratios_upper) - np.array(fit_values_upper)) ** 2) - ) - RMSE_values_high[temperature] = RMSE - - # Plot the data points - sc_hi = plt.scatter( - pressures_upper, - atom_ratios_upper, - color=color_T, - s=16, - ) - high_data_handles.append(sc_hi) - high_data_labels.append(f"{temperature} K Data") - - # Plot the fit function - (ln_hi,) = plt.plot( - pressures_upper, - fit_values_upper, - color=color_T, - linestyle="-", - ) - high_fit_handles.append(ln_hi) - high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") - - def ar_max_low_p(T): - """ - Temperature-dependent maximum atom ratio for the low-pressure branch: - Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 - """ - T = float(T) - return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 - - # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) - Ar_Max_Low_P_T = ar_max_low_p(temperature) - - # Ensure we have arrays - pressures_arr = np.asarray(pressures, dtype=float) - atom_ratios_arr = np.asarray(atom_ratios, dtype=float) - - # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) - mask = atom_ratios_arr <= Ar_Max_Low_P_T - low_p_index = np.where(mask)[0][-1] if np.any(mask) else None - - # plot the lower-pressure fit and data below the plateau with RMSE - if low_p_index is not None: - # Values at and below the threshold index (include low_p_index to capture edge) - pressures_lower = pressures_arr[: low_p_index + 1] - atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] - - # Compute the lower-fit values - fit_values_lower = atom_ratio_eq_lower_func(temperature, pressures_lower) - - # Remove NaNs (domain or numerical issues) - index_not_nan_low = ~np.isnan(fit_values_lower) - fit_values_lower = fit_values_lower[index_not_nan_low] - atom_ratios_lower = atom_ratios_lower[index_not_nan_low] - pressures_lower = pressures_lower[index_not_nan_low] - - # Calculate the RMSE for the current temperature (low) - RMSE = np.sqrt( - np.mean((np.array(atom_ratios_lower) - np.array(fit_values_lower)) ** 2) - ) - RMSE_values_low[temperature] = RMSE - - # Plot the lower data -- keep plotted, but do NOT include in legend - plt.scatter(pressures_lower, atom_ratios_lower, color=color_T, s=16) - - # Plot the lower fit -- dashed style + color and collect handle - (ln_lo,) = plt.plot( - pressures_lower, - fit_values_lower, - color=color_T, - linestyle="--", - label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}", - ) - - # Include RMSE in low fit legend ordering - low_fit_handles.append(ln_lo) - low_fit_labels.append(f"{temperature} K Low P Fit RMSE {RMSE:.2f}") -# plot the TMAP8 predictions -error = ( - abs( - TMAP8_prediction_T1273_P3e3_atomic_fraction - - analytical_equation_T1273_P3e3_atomic_fraction - ) - / analytical_equation_T1273_P3e3_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1273_P3e3_pressure, - TMAP8_prediction_T1273_P3e3_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) - -error = ( - abs( - TMAP8_prediction_T1173_P1e3_atomic_fraction - - analytical_equation_T1173_P1e3_atomic_fraction - ) - / analytical_equation_T1173_P1e3_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1173_P1e3_pressure, - TMAP8_prediction_T1173_P1e3_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) - -error = ( - abs( - TMAP8_prediction_T1173_P1e4_atomic_fraction - - analytical_equation_T1173_P1e4_atomic_fraction - ) - / analytical_equation_T1173_P1e4_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1173_P1e4_pressure, - TMAP8_prediction_T1173_P1e4_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) - -error = ( - abs( - TMAP8_prediction_T1173_P5e4_atomic_fraction - - analytical_equation_T1173_P5e4_atomic_fraction - ) - / analytical_equation_T1173_P5e4_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1173_P5e4_pressure, - TMAP8_prediction_T1173_P5e4_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) - -# plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles -for item in low_predictions: - T = item["T"] - P = item["P"] - xH = item["xH"] - err = item["error_pct"] - - label_txt = ( - f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" - ) - h = plt.scatter(P, xH, marker="*", color="k", s=90) - tmap_low_handles.append(h) - tmap_low_labels.append(label_txt) - -plt.xlabel("Partial Pressure (Pa)") -plt.ylabel("Atom Ratio (-)") -plt.xscale("log") -plt.grid(True) -plt.tight_layout() - -# -------------------- Legend assembly (single column, ordered groups) -------------------- -combined_handles = [] -combined_labels = [] - -# 1) High Pressure: Data, then Fit -for h, l in zip(high_data_handles, high_data_labels): - combined_handles.append(h) - combined_labels.append(l) -for h, l in zip(high_fit_handles, high_fit_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 2) TMAP8 High -for h, l in zip(tmap_high_handles, tmap_high_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 3) Low Pressure: Fit only (no Low Data legend) -for h, l in zip(low_fit_handles, low_fit_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 4) TMAP8 Low -for h, l in zip(tmap_low_handles, tmap_low_labels): - combined_handles.append(h) - combined_labels.append(l) - -# Reserve a bit of margin on the right side for the outside legend -plt.subplots_adjust(right=0.78) - -legend = plt.legend( - combined_handles, - combined_labels, - ncols=1, - loc="center left", # anchor the center-left of the legend... - bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y - fontsize=8, - frameon=True, - borderaxespad=0.0, # reduce extra padding between axes and legend -) - - -plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) -plt.close(fig) - -# print the High RMSE values for each temperature -print("temperatures (K) and RMSE High values: ", RMSE_values_high) - -# print the average RMSE value -average_rmse = np.mean(list(RMSE_values_high.values())) -print(f"Average RMSE: {average_rmse:.2f}") - - -# print the Low RMSE values for each temperature -print("temperatures (K) and RMSE Low values: ", RMSE_values_low) - -# print the average RMSE value -average_rmse = np.mean(list(RMSE_values_low.values())) -print(f"Average RMSE: {average_rmse:.2f}") - - -# ------------------------------------------------------------------------------ -# Raw plot (experimental data only) -# ------------------------------------------------------------------------------ - -fig = plt.figure(figsize=(10, 6)) - -for i, expData in enumerate(list_expData): - # Get temperature and (optional) color mapping if available - T = expData["Temperature (K)"].iloc[0] - try: - color_T = color_for_T(T, i) # uses the temp-color palette if defined earlier - except NameError: - color_T = None # fallback: let Matplotlib choose default colors - - # Scatter (Atom Ratio vs Partial Pressure) and connecting line - x = expData["Atom Ratio (-)"].values - y = expData["Partial Pressure (Pa)"].values - - plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) - plt.plot(x, y, color=color_T) - -plt.yscale("log") -plt.xlabel("Atom Ratio (-)") -plt.ylabel("Partial Pressure (Pa)") -plt.grid(True) -plt.legend() -plt.tight_layout() -plt.savefig("YHx_PCT_Data.png", dpi=300) -plt.close(fig) - - -# ------------------------------------------------------------------------------ -# Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line -# with two legends: temperature legend outside-top, ar-max fit legend inside -# ------------------------------------------------------------------------------ - -fig = plt.figure(figsize=(10, 6)) -ax = plt.gca() - - -# If not already defined earlier in your script: -def ar_max_low_p(T): - """ - Temperature-dependent maximum atom ratio for the low-pressure branch: - Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 - """ - T = float(T) - return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 - - -# Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) -ar_line_x, ar_line_y, temp_order = [], [], [] - -# Collect temperature plot handles for the outside legend -temp_handles, temp_labels = [], [] - -for i, expData in enumerate(list_expData): - # Temperature and color - T = float(expData["Temperature (K)"].iloc[0]) - try: - color_T = color_for_T(T, i) # if defined earlier - except NameError: - color_T = None - - # Experimental curves: Atom Ratio vs Partial Pressure (lines only) - x = expData["Atom Ratio (-)"].values.astype(float) - y = expData["Partial Pressure (Pa)"].values.astype(float) - - # Plot experimental as solid lines (no scatter) - (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") - temp_handles.append(ln_temp) - temp_labels.append(f"{int(T)} K") - - # Build dashed line point for this temperature - ar_line_x.append(ar_max_low_p(T)) - ar_line_y.append(float(p0_lim_func(T))) # plateau pressure fit - temp_order.append(T) - -# Sort dashed line by temperature to ensure a clean curve -order = np.argsort(np.array(temp_order)) -ar_line_x = np.array(ar_line_x)[order] -ar_line_y = np.array(ar_line_y)[order] - -# Plot the dashed line (ar max vs plateau p0) -(ar_handle,) = ax.plot( - ar_line_x, - ar_line_y, - linestyle="--", - color="k", - linewidth=1.6, - label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", -) - -# Axes formatting -ax.set_yscale("log") -ax.set_xlabel("Atom Ratio (-)") -ax.set_ylabel("Partial Pressure (Pa)") -ax.grid(True) - -# -------------------- Legends -------------------- -# 1) Outside-top temperature legend (use fig.legend and leave margin at top) -ncols_temp = min(len(temp_handles), 5) # choose a sensible number of columns -legend_temp = fig.legend( - temp_handles, - temp_labels, - ncols=ncols_temp, - loc="upper center", - bbox_to_anchor=(0.5, 1.06), - fontsize=9, - frameon=True, -) - -# Make room at the top for the outside legend -plt.tight_layout(rect=[0, 0, 1, 0.94]) - -# 2) Inside axes legend for the dashed Ar_Max_Low_P fit -legend_ar = ax.legend( - handles=[ar_handle], - labels=["Fitted Maximum Atomic Ratio in the Low‑Pressure Regime"], - loc="best", - fontsize=9, - frameon=True, -) - -# Save -plt.savefig("YHx_PCT_Data_Vs_ArMaxFit.png", dpi=300, bbox_inches="tight") -plt.close(fig) diff --git a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py new file mode 120000 index 000000000..b8e9980ae --- /dev/null +++ b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py @@ -0,0 +1 @@ +../../../../../test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py \ No newline at end of file diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 627095c5e..b519fbb9a 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -81,8 +81,9 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) // Calculate the atomic fraction based on the PCT curve if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) { - // High pressure region, near limit - atomic_fraction = 0.5; + // If near the start of the high pressure , jump to low pressure maximum atomic ratio + Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - + 2.55e-3 * _neighbor_temperature[_qp] + 2.156; } else if (neighbor_pressure > limit_pressure) { @@ -95,7 +96,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) else if ((neighbor_pressure < limit_pressure) && (abs(neighbor_pressure - limit_pressure) < tolerance)) { - // Low pressure region, near limit + // If near the tail of the low pressure , jump to high pressure minimum atomic ratio atomic_fraction = 1.0; } else if (neighbor_pressure < limit_pressure) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 7e9306e9a..87a269020 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -1,4 +1,4 @@ -git time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature +time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.028340499165705,6075.625,0.056680998331411,12151.25,0.00051419400971743,6075.6533404992,300,300,1273.15 1,0.25000895623791,0.027624064942141,6075.6262566783,0.030322969415743,12151.685317944,0.00027507648784557,6075.6538807432,292.41614391431,160.49277698911,1273.15 2.2,0.25001506244478,0.027187114266436,6075.6271134843,0.030325642239544,12151.982110128,0.00027509737505186,6075.6543005986,287.79077715753,160.5069236549,1273.15 From 1ab734d9678dbeb6030467500c60fbe346dfc47c Mon Sep 17 00:00:00 2001 From: Bowers Date: Sat, 30 May 2026 09:41:45 -0600 Subject: [PATCH 12/34] Including full ranges PCT modelling for YHx --- .../ADMatInterfaceReactionYHxPCT.md | 139 ++-- ...temperatures_experimental_vs_TMAP8_YHx.png | Bin 0 -> 851624 bytes .../ADMatInterfaceReactionYHxPCT.h | 3 - .../ADMatInterfaceReactionYHxPCT.C | 71 +- test/tests/yttrium_hydrogen_system/YHx_PCT.i | 9 +- .../yttrium_hydrogen_system/YHx_PCT_Overall.i | 356 +++++++++ .../comparison_YHx_PCT.py | 725 +++++++++++++++--- .../gold/YHx_PCT_Low_to_High_1173K.csv | 64 ++ .../gold/YHx_PCT_Low_to_High_1223K.csv | 64 ++ .../gold/YHx_PCT_Low_to_High_1273K.csv | 64 ++ .../gold/YHx_PCT_Low_to_High_1323K.csv | 64 ++ .../gold/YHx_PCT_Low_to_High_1373K.csv | 64 ++ .../gold/YHx_PCT_Low_to_High_1423K.csv | 64 ++ .../gold/YHx_PCT_Low_to_High_1473K.csv | 64 ++ .../gold/YHx_PCT_Low_to_High_1523K.csv | 64 ++ .../gold/YHx_PCT_Low_to_High_1573K.csv | 64 ++ .../gold/YHx_PCT_T1273_P1e3_out.csv | 444 +++++------ .../gold/YHx_PCT_T1273_P3e2_out.csv | 368 ++++----- .../gold/YHx_PCT_T1473_P3e3_out.csv | 400 +++++----- .../gold/YHx_PCT_T1573_P5e3_out.csv | 368 ++++----- .../gold/YHx_PCT_T1573_P6e2_out.csv | 400 +++++----- test/tests/yttrium_hydrogen_system/tests | 101 ++- 22 files changed, 2744 insertions(+), 1216 deletions(-) create mode 100644 doc/content/source/interfacekernels/figures/PCT_all_temperatures_experimental_vs_TMAP8_YHx.png create mode 100644 test/tests/yttrium_hydrogen_system/YHx_PCT_Overall.i create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1223K.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1273K.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1323K.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1373K.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1423K.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1473K.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1523K.csv create mode 100644 test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1573K.csv diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index bacf18178..b51b83501 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -4,38 +4,59 @@ ## Description -The composition of metal hydrides like yttrium hydride (YHx) is described by pressure-composition-temperature (PCT) data. +The composition of metal hydrides like yttrium hydride ($YH_{x}$) is described by pressure-composition-temperature (PCT) data. In TMAP8, the PCT curve can be imposed by an interface kernel that then dictates the material composition. -Hence, the `ADMatInterfaceReactionYHxPCT` interface kernel imposes the surface concentration of H in YHx based on the input pressure (Pa) and temperature (K). `ADMatInterfaceReactionYHxPCT` is related to [ADMatInterfaceReaction.md], but includes the YHx PCT curves. +Hence, the `ADMatInterfaceReactionYHxPCT` interface kernel imposes the surface concentration of H in $YH_{x}$ based on the input pressure (Pa) and temperature (K). `ADMatInterfaceReactionYHxPCT` is related to [ADMatInterfaceReaction.md], but includes the $YH_{x}$ PCT curves. At the interface between a solid (main) and a gas (neighbor), it imposes: \begin{equation} \label{eq:test_interfacereactionYHxPCT} \frac{d C_s}{dt} = 0 = K_b f_{at}(T,P) \rho - K_f C_s , \end{equation} where $C_s$ is the surface H concentration in mol/m$^3$, $K_b$ and $K_f$ are the backward and forward surface reaction rate in 1/s, respectively, -$f_{at}(T,P)$ is the composition in atomic fraction of H in YHx given a gas temperature $T$ and gas pressure $P$, -and $\rho$ is the yttrium atomic density in mol/m$^3$. +$f_{at}(T,P)$ is the composition in atomic fraction of H in $YH_{x}$ given a gas temperature $T$ and gas pressure $P$, +and $\rho$ is the yttrium molar density in mol/m$^3$. [YHx_PCT_Data] shows the data used in this interface kernel. The experimental data originates from [!cite](Lundin_1962). -The [YHx_PCT_fit_2D] shows high and low pressure fit with the high pressure fit from [!cite](Matthews2021SWIFT), and the low-pressure from a newly fitted curve. + !media comparison_YHx_PCT.py image_name=YHx_PCT_Data.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto id=YHx_PCT_Data - caption=PCT data for YHx sampled from [!cite](Lundin_1962). + caption=PCT data for $YH_{x}$ sampled from [!cite](Lundin_1962). -!media comparison_YHx_PCT.py - image_name=YHx_PCT_fit_2D.png - style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=YHx_PCT_fit_2D - caption=PCT data for YHx from [!cite](Lundin_1962) with high pressure fits from [!cite](Matthews2021SWIFT) and new low pressure fits implemented in TMAP8, and test results. -The plateau representing phase transition is captured as [!citep](Matthews2021SWIFT): +To incorporate the entire PCT curve in TMAP8, the curve was divided into three regions: the low-pressure (LP) region, the plateau region (PR), and the high-pressure (HP) region. The fitting procedures and the modeling approach for each region are described below. + +\begin{equation}\label{eq:atomic_fraction_HP} +f_{at,LP}(T,P) = f_{max,LP}(T)-10\left[1 \times 10^{-3}+\exp(-50.0 + 5.73 \times 10^{-2} T + ( 8.30 \times 10^{-1} - 2.69 \times 10^{-3} T) (\log\left(P_{lim}(T) - P \right)))\right]^{-1} +\end{equation} + +\begin{equation}\label{eq:atomic_fraction_PR} +f_{at,PR}(T,P) = 1.33 - 2.18 \times 10^{-4}, T +\left( 10.6 - 4.35 \times 10^{-3}, T \right) +\log\left( \frac{P}{\gamma P_{\text{lim}}} \right) +\end{equation} + +\begin{equation}\label{eq:atomic_fraction_LP} +f_{at,HP}(T,P) = 2.00-1.0015\left[f_{min,HP}(T)+\exp(24.89 - 2.53 \times 10^{-2} T + ( -3.98 \times 10^{-1} + 1.00 \times 10^{-3} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1} +\end{equation} + +where $\gamma$ is a tolerance factor set to 1.15. While ${f_{max,LP}(T)}$ and ${f_{min,HP}(T)}$ represents maximum and miniumum atomic ratio per temperature in the low pressure and high high region, respectively. These formulas are expressed as: + +\begin{equation}\label{eq:atomic_fraction_LP_Max} +f_{\text{Max},LP}(T)=1.01\times10^{-6}T^{2}-2.56\times10^{-3}T+2.16 +\end{equation} + +\begin{equation}\label{eq:atomic_fraction_HP_Min} +f_{\text{Min},HP}(T)=-1.01\times10^{-6}T^{2}+2.55\times10^{-3}T-5.61\times10^{-1} +\end{equation} + +The plateau ($P_{lim}$) representing phase transition is captured as [!citep](Matthews2021SWIFT): \begin{equation} \label{eq:pressure_plateau} P_{lim} = \exp\left(-26.1+3.88 \times 10^{-2} T - 9.7 \times 10^{-6} T^2 \right), \end{equation} -with $P_{lim}$ being the hydrogen partial pressure limit delineating the plateau in Pa and $T$ being the temperature in K. + This fit is shown in [YHx_PCT_plateau_pressure_fit]. !media comparison_YHx_PCT.py @@ -44,47 +65,37 @@ This fit is shown in [YHx_PCT_plateau_pressure_fit]. id=YHx_PCT_plateau_pressure_fit caption=Fit phase transition region as pressure as a function of temperature. -In the high pressure region, the atomic fraction $f_{at}$ is determined as [!citep](Matthews2021SWIFT): -\begin{equation}\label{eq:atomic_fraction} -f_{at}(T,P) = 2-\left[1+\exp(21.6 -0.0225 T + (-0.0445 + 7.18 \times 10^{-4} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1}, -\end{equation} -where $P$ is the hydrogen partial pressure in Pa. -While in the low pressure region, the atomic fraction $f_{at}$ is determined as: +These fits are applied within the following conditional statement for entire PCT modelling capabilities + \begin{equation} -f_{at}(T,P) = Ar_{max,LP}(T)-10\left[0.001+\exp(-50.0 + 0.0573 T + (0.830 - 2.69 \times 10^{-3} T) (\log\left(P_{lim}(T) - P\right)))\right]^{-1}, +\text{If} \left (\frac{P}{P_{\text{lim}}}\right) > 1.15: +\quad f_{HP}(T,P) \end{equation} -Both fits are plotted in [YHx_PCT_fit_2D]. - -Equation [eq:atomic_fraction] is valid for: -\begin{equation} \label{eq:bounds} -0.011 < P [Pa] < 1.e06 +\begin{equation} +\text{Else-if} \left (\frac{P}{P_{\text{lim}}}\right) <1.05: +\quad f_{LP}(T,P) \end{equation} -The ${Ar_{max,LP}(T)}$ represents maximum atomic ratio per temperature in the low pressure region and is written as: -\begin{equation}\label{eq:Ar_MAX_LP} -Ar_{max,LP}(T) = 1.01 \times 10^{-6} T^2 -2.55 \times 10^{-3} T + 2.156, +\begin{equation} +\text{Else: } +\quad f_{PR}(T,P) \end{equation} -Equation [eq:Ar_MAX_LP] is valid for: -\begin{equation} \label{eq:Ar_MAX_LP_bounds} -1173 < T [K] < 1573 +The validity of this present fit is between: +\begin{equation} \label{eq:bounds} +100 < P\,\text{[Pa]} < 10^{5} \end{equation} -The ${Ar_{max,LP}(T)}$ is verified by plotting the fit against the PCT data shown in the figure below. + +The ${f_{max,LP}(T)}$ and ${f_{min,HP}(T)}$ are quadratic fits that were verified by plotting the fit against the PCT data shown in the figure below. Evidently,the ${f_{min,HP}(T)}$ suffer slight losses due to non-symmetry of plateau region. Nonetheless, the fits are suitable for modelling purposes. !media comparison_YHx_PCT.py - image_name=YHx_PCT_Data_Vs_ArMaxFit.png + image_name=YHx_PCT_Plateau_EndPoints_comparison.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=YHx_PCT_Data_Vs_ArMaxFit - caption=Maximum atomic ratio fit vs. PCT data from [!cite](Lundin_1962). - - - + id=YHx_PCT_Plateau_EndPoints_comparison + caption=Boundary of atomic ratio fit vs. PCT data from [!cite](Lundin_1962). -The [!param](/InterfaceKernels/ADMatInterfaceReactionYHxPCT/silence_warnings) option can be used to dictate how TMAP8 reacts when the pressure gets out of bounds. -If `silence_warnings = false`, which is the default behavior, then TMAP8 will print a warning stating that the pressure and temperature are outside the bounds of the atomic fraction correlation. -If `silence_warnings = true`, then TMAP8 will let the simulation continue without issuing any warnings. ## Test @@ -95,11 +106,49 @@ To model the interface, the input file employs the [InterfaceDiffusion.md] objec \begin{equation} \label{eq:test_interfacereaction} \frac{d C_s}{dt} = 0 = K (f_{at}(T,P) \rho - C_s), \end{equation} -where $\rho$ is the yttrium atomic density. -The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa), -and the results for the the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa) -are all shown in [YHx_PCT_fit_2D] and show good agreement with [eq:atomic_fraction]. + +The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1273.15 K, $3 \times 10^{3}$ Pa), +and the results for the the low pressure test for ($T$, $P$) =(1273.15 K, $3 \times 10^{2}$ Pa), (1473.15 K, $3 \times 10^{3}$ Pa), (1573.15 K, $6 \times 10^{2}$ Pa) and (1573.15 K, $6 \times 10^{2}$ Pa) + + +The [YHx_PCT_fit_2D] shows the indepedent low pressure and high pressure testing against the experimental data.As seen in the results, there are minor deviations, potentially due to rounding errors in the atomic‑fraction expression. Nonetheless, the errors remain below 1%, indicating that the fits are suitable for PCT modeling. + + +!media comparison_YHx_PCT.py + image_name=YHx_PCT_fit_2D.png + style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=YHx_PCT_fit_2D + caption=PCT data for YHx from [!cite](Lundin_1962) with fits implemented in TMAP8, and test results. + +### Overall PCT testing + +For overall PCT capabilities [/YHx_PCT_Overall.i] tests the entire PCT modelling curves in TMAP8. The model follows the same structure as [/YHx_PCT.i], but has an arbitrarily high diffusion value to acheive steady-state quickly. The model also includes a linear pressure increase to cover the entire PCT curve. + +\begin{equation} +P = P_{\text{initial}} + t \frac{P_{\text{max}} - P_{\text{initial}}}{t_{\text{end}}} +\end{equation} + +The testing conditions include +($T$, $P_{initial}$) = (1173.15 K, $2 \times 10^{2}$ Pa), +(1223.15 K, $2 \times 10^{2}$ Pa), +(1273.15 K, $2 \times 10^{2}$ Pa), +(1323.15 K, $2 \times 10^{2}$ Pa), +(1373.15 K, $2 \times 10^{2}$ Pa), +(1423.15 K, $2 \times 10^{2}$ Pa), +(1473.15 K, $2 \times 10^{2}$ Pa), +(1523.15 K, $2 \times 10^{2}$ Pa), +and (1573.15 K, $2 \times 10^{2}$ Pa). + +The [PCT_all_temperatures_experimental_vs_TMAP8_YHx] shows the PCT fit against the experimental data.Evidently, the fit exhibits moderate error, but the deviations remain within an acceptable range for modeling purposes. + + +!media comparison_YHx_PCT.py + image_name=PCT_all_temperatures_experimental_vs_TMAP8_YHx.png + style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=PCT_all_temperatures_experimental_vs_TMAP8_YHx + caption=PCT data for YHx from [!cite](Lundin_1962) with fits implemented in TMAP8, and test results. + ## Example Input File Syntax diff --git a/doc/content/source/interfacekernels/figures/PCT_all_temperatures_experimental_vs_TMAP8_YHx.png b/doc/content/source/interfacekernels/figures/PCT_all_temperatures_experimental_vs_TMAP8_YHx.png new file mode 100644 index 0000000000000000000000000000000000000000..a2b8fe4ed739219831d693e4137c004c9a903fed GIT binary patch literal 851624 zcmeFZ1yEeuwl3U22oeH>gg_E3!Gc?W-~@Mf4Z(uDHcgYD2?2t;2W#A&MniCS3&Gu; zrvJs>=j?s?W7TjJlmeqBp|>vBK%5vhtRFUR!w|oRikoLW5)7o%Mm;?4~E)6-7c!D$Hz5v zb&GZ98pk0Eno3HTWtgZR{QUf^ze3ozkO!pQ1V7lN&1g6xCyox{FnX7h_Re~FIF6E? zRvQL732^TEq5=#0w@bQ%clO@D-Mzi>A`JBW?_Q7&`hWLtWKRNtgCWjw_ zfW=e6AXldwJJkzG_|N%chu?%ChE9iJbR!kGX5mmpz+GCbffK3M{5 zl8h!xW;gx(%YSBPyg!)_Z$6dP=%b2?N`Ol|2y_s5fC_5XLIJ&9Kn3A5kOZTGSPej+ z$!ZX&9lJ9F1o}c0RADnywec&MWtUU)(Euhss_(L6ZQUIAVoN-S`S-rd?d|QTJ~KXd 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zG;R<(bfb1b#}tp~M8MVdJb+f=Z!(<#QcTXjUB*=!}VAh=_@=+#u@F8bv_QF`nCu&EfjYE)?}bdesGyDMYz@yY=%TF z_cRkwz%Lc)wgORIeRL4)L7h$S_SY7^JH|d`CIj+_c5ng?i84zG&)BhAm*qFSb#@LT z)L|v~sncWu`bN|HLpo z{4qMFkQ@%xDN^|bE5%jet0caN?BPMcV(a_KK4cfzlO^c-eGm2~khB+}Es literal 0 HcmV?d00001 diff --git a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h index 25149ed5d..93cdfcf29 100644 --- a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h +++ b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h @@ -44,7 +44,4 @@ class ADMatInterfaceReactionYHxPCT : public ADInterfaceKernel /// Backward reaction rate coefficient const ADMaterialProperty & _kb; - - /// Flag to silence correlation out of bound warnings - const bool _silence_warnings; }; diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index b519fbb9a..03f117dbd 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -29,8 +29,6 @@ ADMatInterfaceReactionYHxPCT::validParams() "forward_rate", "kf", "Forward reaction rate coefficient (1/s)."); params.addParam( "backward_rate", "kb", "Backward reaction rate coefficient (1/s)."); - params.addParam( - "silence_warnings", false, "Whether to silence correlation out of bound warnings"); return params; } @@ -39,38 +37,44 @@ ADMatInterfaceReactionYHxPCT::ADMatInterfaceReactionYHxPCT(const InputParameters _neighbor_temperature(this->template coupledGenericValue("neighbor_temperature")), _density(getADMaterialProperty("density")), _kf(getADMaterialProperty("forward_rate")), - _kb(getNeighborADMaterialProperty("backward_rate")), - _silence_warnings(getParam("silence_warnings")) + _kb(getNeighborADMaterialProperty("backward_rate")) { } ADReal ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) { + + // Variables + ADReal r = 0; + + // tolerance for the pressure being closed to the plateau region + const Real tolerance = 1.15; // % using std::exp; using std::log; using std::max; using std::pow; - ADReal r = 0; - // tolerance for the pressure being closed to the plateau region - const Real tolerance = 10; // Pa - - // Calculate the equilibrium concentration value based on PCT curve - // (/2 because two atoms for a molecule) (pressure in Pa) + // Gas pressure (Pa): R * T * c / 2 (two atoms per molecule) auto neighbor_pressure = PhysicalConstants::ideal_gas_constant * _neighbor_temperature[_qp] * _neighbor_value[_qp] / 2; // Calculate the value of the pressures for the phase transition plateau (pressure in Pa) auto limit_pressure = exp(-26.1 + 3.88e-2 * _neighbor_temperature[_qp] - - 9.7e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); + 9.70e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); // define atomic fraction variable ADReal atomic_fraction = 0.0; - // define atomic ratio maximum fit variable for the low pressure region - ADReal Ar_Max_LP_fit = 0.0; + + // define atomic ratio maximum fit variable for the low and high pressure region, respectively + ADReal Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - + 2.56e-3 * _neighbor_temperature[_qp] + 2.16; + + ADReal Ar_Min_HP_fit = -1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) + + 2.55e-3 * _neighbor_temperature[_qp] - 5.61e-01; + // return warning if the PCT curves is used out of bounds (pressure in Pa) - if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) + if (((neighbor_pressure < 1e2) || (neighbor_pressure > 2.e5))) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", neighbor_pressure, "Pa and temperature ", @@ -79,38 +83,31 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) "documentation for YHxPCT material.")); // Calculate the atomic fraction based on the PCT curve - if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) - { - // If near the start of the high pressure , jump to low pressure maximum atomic ratio - Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - - 2.55e-3 * _neighbor_temperature[_qp] + 2.156; - } - else if (neighbor_pressure > limit_pressure) - { - // High pressure region - atomic_fraction = 2. - pow(1. + exp(21.6 - 0.0225 * _neighbor_temperature[_qp] + - (-0.0445 + 7.18e-4 * _neighbor_temperature[_qp]) * - log(max(neighbor_pressure - limit_pressure, 1e-10))), - -1); - } - else if ((neighbor_pressure < limit_pressure) && - (abs(neighbor_pressure - limit_pressure) < tolerance)) + if (neighbor_pressure / limit_pressure > 1.15) { - // If near the tail of the low pressure , jump to high pressure minimum atomic ratio - atomic_fraction = 1.0; + atomic_fraction = + 2. - + 1.0015 * pow(Ar_Min_HP_fit + exp(24.89 - 2.53e-02 * _neighbor_temperature[_qp] + + (-3.98e-01 + 0.001 * _neighbor_temperature[_qp]) * + log(max(neighbor_pressure - limit_pressure, 1e-10))), + -1); } - else if (neighbor_pressure < limit_pressure) + else if (neighbor_pressure / limit_pressure < 1.05) { - // Upper limit in the low pressure region - Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - - 2.55e-3 * _neighbor_temperature[_qp] + 2.156; // Low pressure region atomic_fraction = Ar_Max_LP_fit - - 10 * pow(0.001 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + + 10 * pow(1e-03 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * log(max(limit_pressure - neighbor_pressure, 1e-10))), -1); } + else + { + // Plateau Region + atomic_fraction = 1.33 - 2.18e-04 * _neighbor_temperature[_qp] + + (1.06e01 - 4.35e-03 * _neighbor_temperature[_qp]) * + log(neighbor_pressure / (tolerance * limit_pressure)); + } // Convert to concentration auto _surface_equilibrium_concentration = atomic_fraction * _density[_qp]; diff --git a/test/tests/yttrium_hydrogen_system/YHx_PCT.i b/test/tests/yttrium_hydrogen_system/YHx_PCT.i index 13f9b55a2..90ae93a5c 100644 --- a/test/tests/yttrium_hydrogen_system/YHx_PCT.i +++ b/test/tests/yttrium_hydrogen_system/YHx_PCT.i @@ -4,7 +4,7 @@ N_a = '${units 6.02214076e23 1/mol}' # Avogadro's number from PhysicalConstants. boltzmann_constant = '${units 1.380649e-23 J/K}' # Boltzmann constant from PhysicalConstants.h # Simulation conditions and material properties -temperature = '${units 1200 K}' +temperature = '${units 1173.15 K}' density_Y = '${units 48605 mol/m^3}' initial_pressure_H2_enclosure_1 = '${units 1e4 Pa}' initial_concentration_H_enclosure_1 = '${units ${fparse 2*initial_pressure_H2_enclosure_1 / (R*temperature)} mol/m^3}' @@ -12,16 +12,17 @@ initial_atomic_fraction = 1.8 # (-) initial_concentration_H_enclosure_2 = '${units ${fparse initial_atomic_fraction*density_Y} mol/m^3}' # diffusivity from Majer et al., Journal of Alloys and Compounds 330-332 (2002) 438-442. -diffusivity_Do = '${units 1.e-8 m^2/s}' +diffusivity_Do = '${units 1 m^2/s}' diffusivity_Ea = '${units 0.38 eV -> J}' -diffusivity_ratio_gas_YHx = '${fparse initial_concentration_H_enclosure_2 / initial_concentration_H_enclosure_1 * 10}' # this ratio is large and helps InterfaceDiffusion due to the ratio of concentrations + +diffusivity_ratio_gas_YHx = '${fparse initial_concentration_H_enclosure_2 / initial_concentration_H_enclosure_1 * 100}' # this ratio is large and helps InterfaceDiffusion due to the ratio of concentrations # Surface reaction rate from P. W. Fisher, M. Tanase, Journal of Nuclear Materials 122-123 (1984) 1536-1540 reaction_rate_0 = '${units 4.95e5 1/s}' reaction_rate_Ea = '${units 1.52 eV -> J}' # Domain size and mesh parameters domain_length = '${units 1 m}' -num_nodes = 100 +num_nodes = 10 # time simulation_time = '${units 1e9 s}' diff --git a/test/tests/yttrium_hydrogen_system/YHx_PCT_Overall.i b/test/tests/yttrium_hydrogen_system/YHx_PCT_Overall.i new file mode 100644 index 000000000..49e322a22 --- /dev/null +++ b/test/tests/yttrium_hydrogen_system/YHx_PCT_Overall.i @@ -0,0 +1,356 @@ +# Physical constants +R = '${units 8.31446261815324 J/mol/K}' # ideal gas constant from PhysicalConstants.h +N_a = '${units 6.02214076e23 1/mol}' # Avogadro's number from PhysicalConstants.h +boltzmann_constant = '${units 1.380649e-23 J/K}' # Boltzmann constant from PhysicalConstants.h + +# Simulation conditions and material properties +temperature = '${units 1523.15 K}' +density_Y = '${units 48605 mol/m^3}' + + + + +initial_pressure_H2_enclosure_1 = '${units 2e2 Pa}' +initial_concentration_H_enclosure_1 = '${units ${fparse 2*initial_pressure_H2_enclosure_1 / (R*temperature)} mol/m^3}' +#initial_atomic_fraction = 0.2# (-) + +plateau_pressure_YH = '${units ${fparse exp(-26.1 + 3.88e-2 * temperature - 9.7e-6 * temperature^2)} Pa}' +#Ar_Max_LP_fit = ' ${fparse 2.156 - 2.556e-03 * temperature + 1.01e-06 * temperature^2} ' +initial_atomic_fraction = '${fparse (2.156 - 2.556e-03 * temperature + 1.01e-06 * temperature^2) - 10*(1e-03 + exp(-50.0 + 5.73e-02 * temperature + (0.8296 - 2.69e-03 * temperature ) * log(max( plateau_pressure_YH-initial_pressure_H2_enclosure_1, 1e-10))))^(-1)}' + + + + +initial_concentration_H_enclosure_2 = '${units ${fparse initial_atomic_fraction*density_Y} mol/m^3}' + +# diffusivity from Majer et al., Journal of Alloys and Compounds 330-332 (2002) 438-442. +diffusivity_Do = '${units 1 m^2/s}' +diffusivity_Ea = '${units 0.38 eV -> J}' +diffusivity_ratio_gas_YHx = '${fparse initial_concentration_H_enclosure_2 / initial_concentration_H_enclosure_1 * 10}' # this ratio is large and helps InterfaceDiffusion due to the ratio of concentrations +# Surface reaction rate from P. W. Fisher, M. Tanase, Journal of Nuclear Materials 122-123 (1984) 1536-1540. +reaction_rate_0 = '${units 4.95e5 1/s}' +reaction_rate_Ea = '${units 1.52 eV -> J}' + +# Domain size and mesh parameters +domain_length = '${units 1 m}' +num_nodes = 10 + +# time +simulation_time = '${units 300 s}' +dt_max = '${fparse simulation_time/10}' +dt_init = '${units 1e-3 s}' + +# Linear pressure ramp settings for the boundary condition +pressure_E = '${units 1e5 Pa}' # target/end pressure +P_rate = '${units ${fparse (pressure_E - initial_pressure_H2_enclosure_1 )/simulation_time} Pa/s}' # linear ramp rate + + +# convergence parameters +lower_value_threshold_concentration_enclosure_1 = -1e-20 +lower_value_threshold_concentration_enclosure_2 = -1e-20 + + + + +# file base +output_file_base = 'YHx_PCT_Low_to_High_1173K' + +[Mesh] + [generated] + type = GeneratedMeshGenerator + dim = 1 + nx = ${num_nodes} + xmax = ${domain_length} + [] + [enclosure_1] + type = SubdomainBoundingBoxGenerator + input = generated + block_id = 1 + bottom_left = '0 0 0' + top_right = '${fparse 1/2 * domain_length} 0 0' + [] + [enclosure_2] + type = SubdomainBoundingBoxGenerator + input = enclosure_1 + block_id = 2 + bottom_left = '${fparse 1/2 * domain_length} 0 0' + top_right = '${fparse domain_length} 0 0' + [] + [interface] + type = SideSetsBetweenSubdomainsGenerator + input = enclosure_2 + primary_block = 1 + paired_block = 2 + new_boundary = interface + [] + [interface_2] + type = SideSetsBetweenSubdomainsGenerator + input = interface + primary_block = 2 + paired_block = 1 + new_boundary = interface_2 + [] +[] + +[Variables] + [concentration_H_enclosure_1] + block = 1 + initial_condition = '${initial_concentration_H_enclosure_1}' + [] + [concentration_H_enclosure_2] + block = 2 + initial_condition = '${initial_concentration_H_enclosure_2}' + [] +[] + +[Bounds] + # To prevent negative concentrations + [concentration_H_enclosure_1_lower_bound] + type = ConstantBounds + variable = bounds_dummy_concentration_H_enclosure_1 + bounded_variable = concentration_H_enclosure_1 + bound_type = lower + bound_value = ${lower_value_threshold_concentration_enclosure_1} + [] + [concentration_H_enclosure_2_lower_bound] + type = ConstantBounds + variable = bounds_dummy_concentration_H_enclosure_2 + bounded_variable = concentration_H_enclosure_2 + bound_type = lower + bound_value = ${lower_value_threshold_concentration_enclosure_2} + [] +[] + +[BCs] + [concentration_H_enclosure_1_fixed] + type = FunctionDirichletBC + variable = concentration_H_enclosure_1 + boundary = left + function = 'function_BC_concentration_H_enclosure_1' + [] +[] + + +[Functions] + + [./function_BC_concentration_H_enclosure_1] + type = ParsedFunction + expression = '(${initial_pressure_H2_enclosure_1 } + t*${P_rate}) * 2.0 / (8.3145 * ${temperature})' + [../] + +[] + +[Kernels] + # Diffusion equation for H in enclosure 1 + [H_time_derivative_enclosure_1] + type = TimeDerivative + variable = concentration_H_enclosure_1 + block = '1' + [] + [H_diffusion_enclosure_1] + type = MatDiffusion + variable = concentration_H_enclosure_1 + diffusivity = diffusivity_gas + block = '1' + [] + # Diffusion equation for H in enclosure 2 + [H_time_derivative_enclosure_2] + type = TimeDerivative + variable = concentration_H_enclosure_2 + block = '2' + [] + [H_diffusion_enclosure_2] + type = MatDiffusion + variable = concentration_H_enclosure_2 + diffusivity = diffusivity_YHx + block = '2' + [] +[] + +[AuxVariables] + [temperature] + initial_condition = '${temperature}' + [] + [pressure_H2_enclosure_1] + initial_condition = '${initial_pressure_H2_enclosure_1}' + [] + [bounds_dummy_concentration_H_enclosure_1] + order = FIRST + family = LAGRANGE + [] + [bounds_dummy_concentration_H_enclosure_2] + order = FIRST + family = LAGRANGE + [] +[] + +[AuxKernels] + [pressure_H2_enclosure_1] + type = ParsedAux + variable = pressure_H2_enclosure_1 + coupled_variables = 'concentration_H_enclosure_1 temperature' + expression = '${R} * temperature * concentration_H_enclosure_1/2' + block = 1 + execute_on = 'initial timestep_end' + [] + +[] + +[Materials] + [diffusivity_YHx] + type = DerivativeParsedMaterial + property_name = diffusivity_YHx + coupled_variables = 'temperature' + expression = '${diffusivity_Do} * exp(-${fparse diffusivity_Ea*N_a/R}/temperature)' + outputs = exodus + [] + [diffusivity_gas] + type = DerivativeParsedMaterial + property_name = diffusivity_gas + material_property_names = diffusivity_YHx + expression = '${diffusivity_ratio_gas_YHx}*diffusivity_YHx' + outputs = exodus + [] + [reaction_rate_surface_YHx_1] + type = ADDerivativeParsedMaterial + property_name = reaction_rate_surface_YHx + coupled_variables = 'temperature' + expression = '${reaction_rate_0} * exp(-${fparse reaction_rate_Ea/boltzmann_constant}/temperature)' # 1/s + block = '1' + [] + [reaction_rate_surface_YHx_2] + type = ADDerivativeParsedMaterial + property_name = reaction_rate_surface_YHx + coupled_variables = 'temperature' + expression = '${reaction_rate_0} * exp(-${fparse reaction_rate_Ea/boltzmann_constant}/temperature)' # 1/s + block = '2' + [] +[] + +[InterfaceKernels] + [interface_diffusion] + type = InterfaceDiffusion + variable = concentration_H_enclosure_2 + neighbor_var = concentration_H_enclosure_1 + boundary = interface_2 + D = diffusivity_YHx + D_neighbor = diffusivity_gas + [] + [interface_reaction_YHx_PCT] + type = ADMatInterfaceReactionYHxPCT + variable = concentration_H_enclosure_2 + neighbor_var = concentration_H_enclosure_1 + neighbor_temperature = temperature + density = ${density_Y} + boundary = interface_2 + forward_rate = 'reaction_rate_surface_YHx' + backward_rate = 'reaction_rate_surface_YHx' + [] +[] + +[Postprocessors] + [temperature] + type = ElementAverageValue + variable = temperature + block = 1 + execute_on = 'initial timestep_end' + [] + [pressure_H2_enclosure_1] + type = ElementAverageValue + variable = pressure_H2_enclosure_1 + block = 1 + execute_on = 'initial timestep_end' + [] + [concentration_H_enclosure_1_at_interface] + type = SideAverageValue + boundary = interface + variable = concentration_H_enclosure_1 + outputs = 'csv console' + execute_on = 'initial timestep_end' + [] + [concentration_H_enclosure_2_at_interface] + type = SideAverageValue + boundary = interface_2 + variable = concentration_H_enclosure_2 + outputs = 'csv console' + execute_on = 'initial timestep_end' + [] + [atomic_fraction_H_enclosure_2_at_interface] + type = ParsedPostprocessor + pp_names = 'concentration_H_enclosure_2_at_interface' + expression = 'concentration_H_enclosure_2_at_interface / ${density_Y}' + outputs = 'csv console' + execute_on = 'initial timestep_end' + [] + [concentration_ratio_H2] + type = ParsedPostprocessor + expression = 'concentration_H_enclosure_1_at_interface / sqrt(concentration_H_enclosure_2_at_interface)' + pp_names = 'concentration_H_enclosure_1_at_interface concentration_H_enclosure_2_at_interface' + execute_on = 'initial timestep_end' + outputs = 'csv console' + [] + [pressure_H2_enclosure_1_at_interface] + type = SideAverageValue + boundary = interface + variable = pressure_H2_enclosure_1 + outputs = 'csv console' + execute_on = 'initial timestep_end' + [] + [concentration_H_encl_1_inventory] + type = ElementIntegralVariablePostprocessor + variable = concentration_H_enclosure_1 + block = 1 + execute_on = 'initial timestep_end' + [] + [concentration_H_encl_2_inventory] + type = ElementIntegralVariablePostprocessor + variable = concentration_H_enclosure_2 + block = 2 + execute_on = 'initial timestep_end' + [] + + # postprocessors for mass conservation + [mass_conservation_sum_encl1_encl2] + type = LinearCombinationPostprocessor + pp_names = 'concentration_H_encl_1_inventory concentration_H_encl_2_inventory' + pp_coefs = '1 1' + execute_on = 'initial timestep_end' + [] +[] + +[Preconditioning] + [smp] + type = SMP + full = true + [] +[] + +[Executioner] + type = Transient + end_time = ${simulation_time} + dtmax = ${dt_max} + nl_max_its = 16 + l_max_its = 30 + nl_rel_tol = 1e-4 + nl_abs_tol = 4e-12 + scheme = 'bdf2' + solve_type = 'Newton' + petsc_options_iname = '-pc_type -sub_pc_type -snes_type' + petsc_options_value = 'asm lu vinewtonrsls' # This petsc option helps prevent negative concentrations with bounds' + line_search = 'none' + [TimeStepper] + type = IterationAdaptiveDT + dt = ${dt_init} + optimal_iterations = 13 + iteration_window = 1 + growth_factor = 1.2 + cutback_factor = 0.9 + cutback_factor_at_failure = 0.9 + [] +[] + +[Outputs] + file_base = ${output_file_base} + csv = true + exodus = true +[] diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index 37b46d4d7..d228ce21a 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -21,7 +21,7 @@ C_to_K = 273.15 # 0 C = 273.15 K temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C temperature_list = [x + 273.15 for x in temperature_list] # K - +tolerance = 1.148 # ============================================================================ # # Extract data from experiments if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder @@ -159,15 +159,28 @@ def p0_lim_func(temperature): plt.close(fig) +# Local helper: minimum AR for the high-pressure branch (same form as used later in script) +def ar_min_high_p(T): + """ + Temperature-dependent minimum atom ratio for the high-pressure branch: + Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 + """ + T = float(T) + return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 + + # ============================================================================ # # Fit the high pressures as a function of temperature def atom_ratio_eq_upper_func(temperature, pressure): - return 2 - ( - 1 + AR_min = ( + -1.01e-6 * temperature**2 + 2.55e-3 * temperature - 0.56166 + ) # AR minimum at high P + return 2 - 1.0015 * ( + AR_min + np.exp( - 21.6 - - 0.0225 * temperature - + (-0.0445 + 7.18 * 10 ** (-4) * temperature) + 24.8902 + - 0.0253 * temperature + + (-0.3981 + 0.001 * temperature) * (np.log(pressure - p0_lim_func(temperature))) ) ) ** (-1) @@ -254,8 +267,8 @@ def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): - return (1.01e-6 * np.square(T) - 2.55e-3 * T + 2.156) - 10 * ( - 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) + return (1.01e-6 * np.square(T) - 2.556e-3 * T + 2.156) - 10 * ( + 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.8296 - 2.69e-3 * T) * np.log(arg)) ) ** (-1) @@ -483,7 +496,7 @@ def color_for_T(T, idx): pressure_mesh, temperature_mesh, atom_ratio_eq_lower_mesh, color="green", alpha=0.3 ) -ax.set_xlabel("Partial Pressure (Pa)") +ax.set_xlabel("Pressure (Pa)") ax.set_ylabel("Temperature (K)") ax.set_zlabel("Atom Ratio (-)") ax.set_title( @@ -504,11 +517,14 @@ def color_for_T(T, idx): fig = plt.figure(figsize=(12, 6)) print("temperature_list", temperature_list) - # -------------------- Legend collections -------------------- high_data_handles, high_data_labels = [], [] high_fit_handles, high_fit_labels = [], [] low_fit_handles, low_fit_labels = [], [] + +# NEW: distinct legend group for Plateau region +plateau_fit_handles, plateau_fit_labels = [], [] + tmap_high_handles, tmap_high_labels = [], [] tmap_low_handles, tmap_low_labels = [], [] @@ -521,6 +537,22 @@ def color_for_T(T, idx): # color by temperature color_T = color_for_T(temperature, i) + # Ensure we have arrays + pressures_arr = np.asarray(pressures, dtype=float) + atom_ratios_arr = np.asarray(atom_ratios, dtype=float) + + # -------------------- plot FULL experimental data -------------------- + # CHANGED: swapped axes — x=atom_ratios_arr, y=pressures_arr + sc_all = plt.scatter( + atom_ratios_arr, + pressures_arr, + color=color_T, + s=16, + ) + high_data_handles.append(sc_all) + high_data_labels.append(f"{temperature} K Data") + # -------------------------------------------------------------------------------------------- + index_limit = plateau_positions[temperature]["end_index"] if index_limit is not None: # Select only the values that are above the transition region @@ -542,20 +574,10 @@ def color_for_T(T, idx): ) RMSE_values_high[temperature] = RMSE - # Plot the data points - sc_hi = plt.scatter( - pressures_upper, - atom_ratios_upper, - color=color_T, - s=16, - ) - high_data_handles.append(sc_hi) - high_data_labels.append(f"{temperature} K Data") - - # Plot the fit function + # CHANGED: swapped axes — x=fit_values_upper, y=pressures_upper (ln_hi,) = plt.plot( - pressures_upper, fit_values_upper, + pressures_upper, color=color_T, linestyle="-", ) @@ -573,10 +595,6 @@ def ar_max_low_p(T): # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) Ar_Max_Low_P_T = ar_max_low_p(temperature) - # Ensure we have arrays - pressures_arr = np.asarray(pressures, dtype=float) - atom_ratios_arr = np.asarray(atom_ratios, dtype=float) - # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) mask = atom_ratios_arr <= Ar_Max_Low_P_T low_p_index = np.where(mask)[0][-1] if np.any(mask) else None @@ -602,13 +620,10 @@ def ar_max_low_p(T): ) RMSE_values_low[temperature] = RMSE - # Plot the lower data -- keep plotted, but do NOT include in legend - plt.scatter(pressures_lower, atom_ratios_lower, color=color_T, s=16) - - # Plot the lower fit -- dashed style + color and collect handle + # CHANGED: swapped axes — x=fit_values_lower, y=pressures_lower (ln_lo,) = plt.plot( - pressures_lower, fit_values_lower, + pressures_lower, color=color_T, linestyle="--", label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}", @@ -643,94 +658,290 @@ def ar_max_low_p(T): # Include RMSE in low fit legend ordering low_fit_handles.append(ln_lo) low_fit_labels.append(f"{temperature} K Low P Fit RMSE {RMSE:.2f}") -# plot the TMAP8 predictions -error = ( - abs( - TMAP8_prediction_T1273_P3e3_atomic_fraction - - analytical_equation_T1273_P3e3_atomic_fraction + + +# -------------------- Combined fit: Low ↔ Plateau ↔ High (by AR thresholds) -------------------- +# Local helper: plateau-region fit (identical to the later section; included here to avoid reordering) +def atom_ratio_plateau_region_fit(T, P): + + T = float(T) + p0 = float(p0_lim_func(T)) # plateau pressure reference + denom = max(tolerance * p0, 1e-20) + arg = np.maximum(np.asarray(P, dtype=float) / denom, 1e-12) + return (1.325 - 2.177e-04 * T) + (1.056e01 - 4.35e-03 * T) * np.log(arg) + + +# Local helper: minimum AR for the high-pressure branch (same form as used later in script) +def ar_min_high_p(T): + """ + Temperature-dependent minimum atom ratio for the high-pressure branch: + Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 + """ + T = float(T) + return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 + + +# Helper: branch selection for a single (T, P) using same domain + AR-threshold rules +def select_branch(T, P): + T = float(T) + P = float(P) + p0_T = float(p0_lim_func(T)) + + # Evaluate the three branches at this point + AR_low = atom_ratio_eq_lower_func(T, np.array([P])) + AR_high = atom_ratio_eq_upper_func(T, np.array([P])) + AR_plateau = atom_ratio_plateau_region_fit(T, np.array([P])) + + AR_low = AR_low[0] if np.size(AR_low) else np.nan + AR_high = AR_high[0] if np.size(AR_high) else np.nan + AR_plateau = AR_plateau[0] if np.size(AR_plateau) else np.nan + + # Thresholds + AR_low_max = ar_max_low_p(T) + AR_high_min = ar_min_high_p(T) + + # Domains + is_low_dom = (P / p0_T) < tolerance + is_high_dom = (P / p0_T) > tolerance + + use_low = np.isfinite(AR_low) and is_low_dom and (AR_low <= AR_low_max) + use_high = np.isfinite(AR_high) and is_high_dom and (AR_high >= AR_high_min) + use_plat = ( + np.isfinite(AR_plateau) + and (AR_plateau > AR_low_max) + and (AR_plateau < AR_high_min) ) - / analytical_equation_T1273_P3e3_atomic_fraction - * 100 + + if use_low: + return "low" + if use_high: + return "high" + return "plateau" + + +# Create a unified pressure span for this temperature (covering the experimental range) +Pmin = max(np.nanmin(np.asarray(pressures, dtype=float)), 1e-12) +Pmax = np.nanmax(np.asarray(pressures, dtype=float)) +if np.isfinite(Pmin) and np.isfinite(Pmax) and Pmax > Pmin: + P_line = np.logspace(np.log10(Pmin), np.log10(Pmax), 400) +else: + # Fallback to a reasonable span around p0 if experimental range is odd + p0_T = float(p0_lim_func(temperature)) + P_line = np.logspace(np.log10(max(p0_T / 10.0, 1e-12)), np.log10(p0_T * 10.0), 400) + +# Compute fits on their natural domains +p0_T = float(p0_lim_func(temperature)) +AR_low_line = np.full_like(P_line, np.nan, dtype=float) +AR_high_line = np.full_like(P_line, np.nan, dtype=float) +AR_plateau_line = np.full_like(P_line, np.nan, dtype=float) + +# Low-branch (domain) +mask_low_domain = (P_line / p0_T) < tolerance +AR_low_line[mask_low_domain] = atom_ratio_eq_lower_func( + temperature, P_line[mask_low_domain] ) -h = plt.scatter( - TMAP8_prediction_T1273_P3e3_pressure, - TMAP8_prediction_T1273_P3e3_atomic_fraction, - marker="x", - color="k", - s=90, + +# Plateau branch (defined for all P, will be clipped by AR thresholds) +AR_plateau_line[:] = atom_ratio_plateau_region_fit(temperature, P_line) + +# High-branch (domain) +mask_high_domain = (P_line / p0_T) > tolerance +AR_high_line[mask_high_domain] = atom_ratio_eq_upper_func( + temperature, P_line[mask_high_domain] ) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" + +# Thresholds for switching +AR_low_max = ar_max_low_p(temperature) # upper bound for low branch +AR_high_min = 1.0 # lower bound for high branch + +# Apply switching by AR thresholds (and domains) on line spans +mask_low_use = np.isfinite(AR_low_line) & (AR_low_line <= AR_low_max) +mask_plat_use = ( + np.isfinite(AR_plateau_line) + & (AR_plateau_line > AR_low_max) + & (AR_plateau_line < AR_high_min) ) +mask_high_use = np.isfinite(AR_high_line) & (AR_high_line >= AR_high_min) -error = ( - abs( - TMAP8_prediction_T1173_P1e3_atomic_fraction - - analytical_equation_T1173_P1e3_atomic_fraction - ) - / analytical_equation_T1173_P1e3_atomic_fraction - * 100 +# --- Also compute switching masks on the experimental data, for RMSE --- +pred_low_data = atom_ratio_eq_lower_func(temperature, pressures_arr) +pred_high_data = atom_ratio_eq_upper_func(temperature, pressures_arr) +pred_plateau_data = atom_ratio_plateau_region_fit(temperature, pressures_arr) + +mask_low_use_data = ( + np.isfinite(pred_low_data) + & ((pressures_arr / p0_T) < tolerance) + & (pred_low_data <= AR_low_max) ) -h = plt.scatter( - TMAP8_prediction_T1173_P1e3_pressure, - TMAP8_prediction_T1173_P1e3_atomic_fraction, - marker="x", - color="k", - s=90, +mask_high_use_data = ( + np.isfinite(pred_high_data) + & ((pressures_arr / p0_T) > tolerance) + & (pred_high_data >= AR_high_min) ) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +mask_plat_use_data = ( + np.isfinite(pred_plateau_data) + & (pred_plateau_data > AR_low_max) + & (pred_plateau_data < AR_high_min) ) -error = ( - abs( - TMAP8_prediction_T1173_P1e4_atomic_fraction - - analytical_equation_T1173_P1e4_atomic_fraction +# --- RMSEs computed with the same switch (on EXP points) --- +RMSE_low = np.nan +RMSE_high = np.nan +if np.any(mask_low_use_data): + RMSE_low = np.sqrt( + np.mean( + (atom_ratios_arr[mask_low_use_data] - pred_low_data[mask_low_use_data]) ** 2 + ) + ) + RMSE_values_low[temperature] = RMSE_low +if np.any(mask_high_use_data): + RMSE_high = np.sqrt( + np.mean( + (atom_ratios_arr[mask_high_use_data] - pred_high_data[mask_high_use_data]) + ** 2 + ) + ) + RMSE_values_high[temperature] = RMSE_high + +# Plot the three segments (capture handles for legend) +# CHANGED: swapped axes in both plot calls — x=AR_*_line, y=P_line +ln_lo = ln_plat = ln_hi = None +if np.any(mask_low_use): + (ln_lo,) = plt.plot( + AR_low_line[mask_low_use], + P_line[mask_low_use], + color=color_T, + linestyle="--", + linewidth=1.8, + label=( + f"{temperature} K Low P Fit RMSE {RMSE_low:.2f}" + if np.isfinite(RMSE_low) + else f"{temperature} K Low P Fit RMSE n/a" + ), + ) +if np.any(mask_high_use): + (ln_hi,) = plt.plot( + AR_high_line[mask_high_use], + P_line[mask_high_use], + color=color_T, + linestyle="-", + linewidth=1.8, + label=( + f"{temperature} K High P Fit RMSE {RMSE_high:.2f}" + if np.isfinite(RMSE_high) + else f"{temperature} K High P Fit RMSE n/a" + ), + ) + +# Collect handles for legends (respect your grouping scheme) +if ln_hi is not None: + high_fit_handles.append(ln_hi) + high_fit_labels.append( + f"{temperature} K High P Fit RMSE {RMSE_high:.2f}" + if np.isfinite(RMSE_high) + else f"{temperature} K High P Fit RMSE n/a" ) - / analytical_equation_T1173_P1e4_atomic_fraction - * 100 + +if ln_plat is not None: + plateau_fit_handles.append(ln_plat) + plateau_fit_labels.append(f"{temperature} K Plateau Fit") + +if ln_lo is not None: + low_fit_handles.append(ln_lo) + low_fit_labels.append( + f"{temperature} K Low P Fit RMSE {RMSE_low:.2f}" + if np.isfinite(RMSE_low) + else f"{temperature} K Low P Fit RMSE n/a" + ) + +# -------------------- TMAP8 predictions: classify by the same switch -------------------- +# NEW: distinct legend group for Plateau TMAP (to mirror the plateau fits group) +tmap_plat_handles, tmap_plat_labels = [], [] + + +def add_tmap_point(T, P, xH): + branch = select_branch(T, P) + # Reference value from the proper branch + if branch == "low": + ref = atom_ratio_eq_lower_func(T, np.array([P]))[0] + err = ( + (abs(xH - ref) / ref * 100.0) + if (np.isfinite(ref) and ref != 0.0) + else np.nan + ) + # CHANGED: swapped axes — x=xH, y=P + h = plt.scatter(xH, P, marker="*", color="k", s=90) + tmap_low_handles.append(h) + tmap_low_labels.append( + f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + ) + elif branch == "high": + ref = atom_ratio_eq_upper_func(T, np.array([P]))[0] + err = ( + (abs(xH - ref) / ref * 100.0) + if (np.isfinite(ref) and ref != 0.0) + else np.nan + ) + # CHANGED: swapped axes — x=xH, y=P + h = plt.scatter(xH, P, marker="x", color="k", s=90) + tmap_high_handles.append(h) + tmap_high_labels.append( + f"{T} K and {P:.2f} Pa prediction (high-fit error: {err:.2f} %)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (high-fit error: n/a)" + ) + else: # plateau + ref = atom_ratio_plateau_region_fit(T, np.array([P]))[0] + err = ( + (abs(xH - ref) / ref * 100.0) + if (np.isfinite(ref) and ref != 0.0) + else np.nan + ) + # CHANGED: swapped axes — x=xH, y=P + h = plt.scatter(xH, P, marker="o", color="k", s=90) + tmap_plat_handles.append(h) + tmap_plat_labels.append( + f"{T} K and {P:.2f} Pa prediction (plateau-fit error: {err:.2f} %)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (plateau-fit error: n/a)" + ) + + +# Existing specific TMAP8 points (auto-classified now) +add_tmap_point( + TMAP8_prediction_T1273_P3e3_temperature, + TMAP8_prediction_T1273_P3e3_pressure, + TMAP8_prediction_T1273_P3e3_atomic_fraction, ) -h = plt.scatter( + +add_tmap_point( + TMAP8_prediction_T1173_P1e3_temperature, + TMAP8_prediction_T1173_P1e3_pressure, + TMAP8_prediction_T1173_P1e3_atomic_fraction, +) + +add_tmap_point( + TMAP8_prediction_T1173_P1e4_temperature, TMAP8_prediction_T1173_P1e4_pressure, TMAP8_prediction_T1173_P1e4_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" ) -error = ( - abs( - TMAP8_prediction_T1173_P5e4_atomic_fraction - - analytical_equation_T1173_P5e4_atomic_fraction - ) - / analytical_equation_T1173_P5e4_atomic_fraction - * 100 -) -h = plt.scatter( +add_tmap_point( + TMAP8_prediction_T1173_P5e4_temperature, TMAP8_prediction_T1173_P5e4_pressure, TMAP8_prediction_T1173_P5e4_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" ) -# plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles +# Existing low-predictions loop (also auto-classified; will fall into low/plateau/high groups as appropriate) for item in low_predictions: T = item["T"] P = item["P"] xH = item["xH"] - err = item["error_pct"] + add_tmap_point(T, P, xH) +<<<<<<< HEAD label_txt = ( f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" if np.isfinite(err) @@ -756,6 +967,12 @@ def ar_max_low_p(T): plt.legend(bbox_to_anchor=(1.1, 1.05)) ======= >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +# CHANGED: swapped axis labels and moved log scale to y-axis +plt.xlabel("Atom Ratio (-)") +plt.ylabel("Pressure (Pa)") +plt.yscale("log") +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) plt.grid(True) plt.tight_layout() @@ -771,6 +988,16 @@ def ar_max_low_p(T): combined_handles.append(h) combined_labels.append(l) +# NEW: Plateau region fits (distinct group, shown in between) +for h, l in zip(plateau_fit_handles, plateau_fit_labels): + combined_handles.append(h) + combined_labels.append(l) + +# NEW: TMAP8 Plateau predictions (keep alongside plateau fits) +for h, l in zip(tmap_plat_handles, tmap_plat_labels): + combined_handles.append(h) + combined_labels.append(l) + # 2) TMAP8 High for h, l in zip(tmap_high_handles, tmap_high_labels): combined_handles.append(h) @@ -800,7 +1027,6 @@ def ar_max_low_p(T): borderaxespad=0.0, # reduce extra padding between axes and legend ) - plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) plt.close(fig) @@ -808,16 +1034,27 @@ def ar_max_low_p(T): print("temperatures (K) and RMSE High values: ", RMSE_values_high) # print the average RMSE value -average_rmse = np.mean(list(RMSE_values_high.values())) -print(f"Average RMSE: {average_rmse:.2f}") - +average_rmse = ( + np.mean(list(RMSE_values_high.values())) if len(RMSE_values_high) > 0 else np.nan +) +print( + f"Average RMSE (High): {average_rmse:.2f}" + if np.isfinite(average_rmse) + else "Average RMSE (High): n/a" +) # print the Low RMSE values for each temperature print("temperatures (K) and RMSE Low values: ", RMSE_values_low) # print the average RMSE value -average_rmse = np.mean(list(RMSE_values_low.values())) -print(f"Average RMSE: {average_rmse:.2f}") +average_rmse = ( + np.mean(list(RMSE_values_low.values())) if len(RMSE_values_low) > 0 else np.nan +) +print( + f"Average RMSE (Low): {average_rmse:.2f}" + if np.isfinite(average_rmse) + else "Average RMSE (Low): n/a" +) # ------------------------------------------------------------------------------ @@ -843,24 +1080,25 @@ def ar_max_low_p(T): plt.yscale("log") plt.xlabel("Atom Ratio (-)") -plt.ylabel("Partial Pressure (Pa)") +plt.ylabel("Pressure (Pa)") plt.grid(True) plt.legend() plt.tight_layout() plt.savefig("YHx_PCT_Data.png", dpi=300) plt.close(fig) - # ------------------------------------------------------------------------------ # Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line -# with two legends: temperature legend outside-top, ar-max fit legend inside +# + Ar_Min_High_P(T) dashed line, with two legends: +# - temperature legend outside-top +# - fit legend inside # ------------------------------------------------------------------------------ fig = plt.figure(figsize=(10, 6)) ax = plt.gca() -# If not already defined earlier in your script: +# --- Provided low-pressure AR limit function --- def ar_max_low_p(T): """ Temperature-dependent maximum atom ratio for the low-pressure branch: @@ -870,8 +1108,19 @@ def ar_max_low_p(T): return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 -# Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) -ar_line_x, ar_line_y, temp_order = [], [], [] +# --- Provided high-pressure AR minimum function --- +def ar_min_high_p(T): + """ + Temperature-dependent minimum atom ratio for the high-pressure branch: + Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 + """ + T = float(T) + return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 + + +# Collect for dashed lines (x: atom ratio threshold, y: plateau pressure) +ar_max_x, ar_max_y, temp_order = [], [], [] +ar_min_x, ar_min_y = [], [] # Collect temperature plot handles for the outside legend temp_handles, temp_labels = [], [] @@ -893,31 +1142,47 @@ def ar_max_low_p(T): temp_handles.append(ln_temp) temp_labels.append(f"{int(T)} K") - # Build dashed line point for this temperature - ar_line_x.append(ar_max_low_p(T)) - ar_line_y.append(float(p0_lim_func(T))) # plateau pressure fit + # Build dashed line points for this temperature + # Use the same plateau pressure fit (p0_lim_func) for the y-values + p0_T = float(p0_lim_func(T)) + ar_max_x.append(ar_max_low_p(T)) + ar_max_y.append(p0_T) + + ar_min_x.append(ar_min_high_p(T)) + ar_min_y.append(p0_T) + temp_order.append(T) -# Sort dashed line by temperature to ensure a clean curve +# Sort dashed lines by temperature to ensure clean curves order = np.argsort(np.array(temp_order)) -ar_line_x = np.array(ar_line_x)[order] -ar_line_y = np.array(ar_line_y)[order] - -# Plot the dashed line (ar max vs plateau p0) -(ar_handle,) = ax.plot( - ar_line_x, - ar_line_y, +ar_max_x = np.array(ar_max_x)[order] +ar_max_y = np.array(ar_max_y)[order] +ar_min_x = np.array(ar_min_x)[order] +ar_min_y = np.array(ar_min_y)[order] + +# Plot the dashed lines +(ar_max_handle,) = ax.plot( + ar_max_x, + ar_max_y, linestyle="--", color="k", linewidth=1.6, label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", ) +(ar_min_handle,) = ax.plot( + ar_min_x, + ar_min_y, + linestyle="--", + color="purple", + linewidth=1.6, + label="Fitted Minimum Atomic Ratio in the High‑Pressure Regime", +) # Axes formatting ax.set_yscale("log") ax.set_xlabel("Atom Ratio (-)") -ax.set_ylabel("Partial Pressure (Pa)") -ax.grid(True) +ax.set_ylabel("Pressure (Pa)") +ax.grid(True, which="both", linestyle=":", alpha=0.6) # -------------------- Legends -------------------- # 1) Outside-top temperature legend (use fig.legend and leave margin at top) @@ -935,17 +1200,229 @@ def ar_max_low_p(T): # Make room at the top for the outside legend plt.tight_layout(rect=[0, 0, 1, 0.94]) -# 2) Inside axes legend for the dashed Ar_Max_Low_P fit +# 2) Inside axes legend for both dashed fits legend_ar = ax.legend( - handles=[ar_handle], - labels=["Fitted Maximum Atomic Ratio in the Low‑Pressure Regime"], + handles=[ar_max_handle, ar_min_handle], + labels=[ + "Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", + "Fitted Minimum Atomic Ratio in the High‑Pressure Regime", + ], loc="best", fontsize=9, frameon=True, ) +# --- Annotate the equations on the axes (top-left corner) --- +eqn_max = r"Ar$_{\rm Max,LowP}$(T) = 1.01×10$^{-6}$·T$^2$ − 2.55×10$^{-3}$·T + 2.156" +eqn_min = r"Ar$_{\rm Min,HighP}$(T) = −1.01×10$^{-6}$·T$^2$ + 2.55×10$^{-3}$·T − 0.5616" +ax.text(0.02, 0.97, eqn_max, transform=ax.transAxes, fontsize=9, va="top", color="k") +ax.text( + 0.02, 0.90, eqn_min, transform=ax.transAxes, fontsize=9, va="top", color="purple" +) + # Save -plt.savefig("YHx_PCT_Data_Vs_ArMaxFit.png", dpi=300, bbox_inches="tight") +plt.savefig("YHx_PCT_Plateau_EndPoints_comparison.png", dpi=300, bbox_inches="tight") +plt.close(fig) + + +# ------------------------------------------------------------------------------ +# PLOTTING THE PLATEAU REGION FIT VERSUS PCT DATA +# ------------------------------------------------------------------------------ +import numpy as np +import matplotlib.pyplot as plt + + +# --- Plateau-region log-linear fit (your function) --- +def atom_ratio_plateau_region_fit(T, P): + T = float(T) + p0 = float(p0_lim_func(T)) # plateau pressure reference + denom = max(tolerance * p0, 1e-20) + arg = np.maximum(np.asarray(P, dtype=float) / denom, 1e-12) + return (1.325 - 2.177e-04 * T) + (3.495 - 1.44e-03 * T) * np.log(arg) + + +# ---------------------- Compute AR bounds ---------------------------- + +# Use the minimum temperature across datasets for the lower bound +all_T = [float(expData["Temperature (K)"].iloc[0]) for expData in list_expData] +min_T = float(np.min(all_T)) +max_T = float(np.max(all_T)) +ar_lower = float(ar_max_low_p(min_T)) +ar_upper = float(ar_min_high_p(max_T)) + +# ---------------------- Plotting ---------------------------- + +fig, ax = plt.subplots(figsize=(10, 8)) + +full_color = (0.55, 0.55, 0.55, 0.30) +fit_linewidth = 2.2 + +for i, expData in enumerate(list_expData): + + T = float(expData["Temperature (K)"].iloc[0]) + + try: + color_T = color_for_T(T, i) + except NameError: + color_T = None + + # --- Experimental data (scatter) UNCHANGED --- + AR = expData["Atom Ratio (-)"].values.astype(float) + P = expData["Partial Pressure (Pa)"].values.astype(float) + ax.scatter(AR, P, s=10, alpha=full_color[3], color=full_color[:3]) + + # --- Fitted curve (plateau-region model), CLIPPED to [ar_lower, ar_upper] --- + p0_T = float(p0_lim_func(T)) + + # Pressure span around p0(T); adjust factors to widen/narrow window if needed + P_line = np.logspace( + np.log10(max(p0_T / 2.5, 1e-12)), np.log10(max(p0_T * 2.5, 1e-12)), 400 + ) + + AR_line = atom_ratio_plateau_region_fit(T, P_line) + + # Clip the fit curve to the requested AR range only + mask_fit = np.isfinite(AR_line) & (AR_line >= ar_lower) & (AR_line <= ar_upper) + if np.any(mask_fit): + ax.plot( + AR_line[mask_fit], + P_line[mask_fit], + "-", + linewidth=fit_linewidth, + color=color_T, + label=f"{int(T)} K", + ) + + +# ---------------------- Axes & styling ---------------------------- +ax.set_yscale("log") +ax.set_ylabel("Pressure (Pa)") +ax.set_xlabel("Atom Ratio (–)") +ax.set_title( + "Plateau-Region AR(P,T): Fit Curves Clipped to Specified AR Range\n(Experimental Data Unchanged)" +) +ax.grid(True, which="both", ls="--", alpha=0.4) + +ax.legend(bbox_to_anchor=(1.04, 1.0), fontsize=9) +plt.tight_layout() + +# --- Equation textbox (fit model) --- +eqn_text = ( + r"$\mathrm{AR}(P,T) = (1.325 - 2.177\times 10^{-4}\,T)" + r" + (5.265 - 2.17\times 10^{-3}\,T)\,\ln\!\left(\frac{P}{1.10\,p_0(T)}\right)$" + "\n" + rf"Fit shown only for $AR \in [{ar_lower:.3f},\,{ar_upper:.3f}]$ (lower bound at $T_{{\min}}={min_T:.0f}\,\mathrm{{K}}$)" +) +ax.text( + 0.02, + 0.98, + eqn_text, + transform=ax.transAxes, + fontsize=10, + va="top", + ha="left", + color="black", + bbox=dict( + boxstyle="round", facecolor="white", alpha=0.85, edgecolor="gray", pad=0.35 + ), +) + +# Save & show +plt.savefig("YHx_PCT_AR_plateau_fit.png", dpi=300, bbox_inches="tight") +plt.close(fig) + + +""" +• Plots exp scatter vs TMAP8 dashed +• Calculates MAPE on overlapping atomic‑ratio range +""" + +from pathlib import Path + +gold_dir = os.path.join(folderPath, "gold") + +EPS = 1e-12 + + +def compute_mape(ar_t, p_t, ar_e, p_e): + # Sort the TMAP8 curve + ar_t = ar_t[np.argsort(ar_t)] + p_t = p_t[np.argsort(ar_t)] + # Sort the Experimental curve + ar_e = ar_e[np.argsort(ar_e)] + p_e = p_e[np.argsort(p_e)] + + # Determine the overlapping x-range between the two curves + lo = max(ar_e.min(), ar_t.min()) + hi = min(ar_e.max(), ar_t.max()) + + # Keep only experimental points that fall within the overlapping range + mask = (ar_e >= lo) & (ar_e <= hi) + ar_e2 = ar_e[mask] + p_e2 = p_e[mask] + + # Interpolate experimental curve values at the x-locations of TMAP8 curves + p_interp = np.interp(ar_e2, ar_t, p_t) + return np.mean(np.abs((p_interp - p_e2) / p_e2)) * 100 + + +fig, ax = plt.subplots(figsize=(12, 8)) + + +for i, Tk in enumerate(temperature_list): + + exp_subset = list_expData[i] # get the correct experimental data + + ar_exp = exp_subset["Atom Ratio (-)"].to_numpy() + p_exp = exp_subset["Partial Pressure (Pa)"].to_numpy() + + # Clean experimental arrays + mask_e = np.isfinite(ar_exp) & np.isfinite(p_exp) & (p_exp > EPS) + ar_exp, p_exp = ar_exp[mask_e], p_exp[mask_e] + ord_e = np.argsort(ar_exp) + ar_exp, p_exp = ar_exp[ord_e], p_exp[ord_e] + + # --------------------------- + # Load TMAP8 + # --------------------------- + tmap_name = f"YHx_PCT_Low_to_High_{int(Tk)}K.csv" + tmap_path = os.path.join(gold_dir, tmap_name) + df_tmap = pd.read_csv(tmap_path) + + ar_tmap = ( + df_tmap["atomic_fraction_H_enclosure_2_at_interface"].astype(float).to_numpy() + ) + p_tmap = df_tmap["pressure_H2_enclosure_1_at_interface"].astype(float).to_numpy() + + mask = np.isfinite(ar_tmap) & np.isfinite(p_tmap) & (p_tmap > 1e-12) + ar_tmap = ar_tmap[mask] + p_tmap = p_tmap[mask] + + # --------------------------- + # MAPE + # --------------------------- + mape = compute_mape(ar_tmap, p_tmap, ar_exp, p_exp) + + # --- Plot --- + ax.scatter(ar_exp, p_exp, s=28, label=f"Exp {int(Tk)}.15 K") + order = np.argsort(ar_tmap) + ax.plot( + ar_tmap[order], + p_tmap[order], + ls="--", + lw=2.0, + label=f"TMAP8 {int(Tk)}.15 K (err={mape:.2f}%)", + ) + +# --- Finalize figure --- +ax.set_yscale("log") +ax.set_xlabel("Atom Ratio (–)") +ax.set_ylabel("Pressure (Pa)") +ax.grid(True, which="both", ls="--", alpha=0.6) +ax.legend(fontsize=9, loc="best", ncol=2) +fig.tight_layout() + +fig.savefig("PCT_all_temperatures_experimental_vs_TMAP8_YHx.png", dpi=300) plt.close(fig) # print the RMSE values for each temperature diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv new file mode 100644 index 000000000..a0fb3ff56 --- /dev/null +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv @@ -0,0 +1,64 @@ +time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature +0,0.44201298797294,0.020504173386647,10742.020640212,0.041008346773294,21484.041280425,0.00027977845800194,10742.041144386,200,200,1173.15 +0.001,0.4420120066458,0.020538886210525,10742.019244186,0.041079194937442,21483.993583019,0.00028026212900478,10742.039783073,200.33859276571,200.34553045768,1173.15 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time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.35,0.24492893807703,8505.875,0.48985787615406,17011.75,0.0037557406896147,8506.1199289381,3000,3000,1473.15 -0.001,0.34999576285243,0.24549071512494,8505.8744054835,0.69216205891026,17011.544053442,0.0053068391274039,8506.1198961986,3006.8808984229,4238.9563949314,1473.15 -0.0022,0.34999567277189,0.24551301152351,8505.8743928442,0.69218476713208,17011.539675078,0.0053070139153601,8506.1199058557,3007.1539947595,4239.095465198,1473.15 -0.00364,0.34999556600127,0.24552651670755,8505.8743778631,0.69217622009388,17011.534485492,0.0053069491942831,8506.1199043798,3007.319412339,4239.0431212104,1473.15 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time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.35,0.38226601100571,8505.875,0.76453202201142,17011.75,0.0058616675639173,8506.257266011,5000,5000,1573.15 -1,0.34991949498849,0.3888724001502,8505.8637038868,1.3316955972305,17007.837053915,0.010211285542475,8506.2525762869,5086.4108886782,8709.2205355043,1573.15 -2.2,0.34986347283487,0.39290906651676,8505.8558426726,1.3312910546333,17005.114097139,0.010209000821167,8506.2487517392,5139.2100684422,8706.5748477795,1573.15 -3.64,0.3498162862237,0.39626514901779,8505.8492207169,1.3309502332745,17002.820591903,0.010207075578767,8506.2454858659,5183.1072814354,8704.3458936677,1573.15 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+776883754.35958,0.12830493900393,0.045871921320684,3118.1307801431,0.091743842641367,6236.2615602861,0.0011617555753389,3118.1766520644,599.99999999998,599.99999999998,1573.15 +786883754.35958,0.12830493900393,0.045871921320684,3118.1307801431,0.091743842641367,6236.2615602861,0.0011617555753389,3118.1766520644,599.99999999998,599.99999999998,1573.15 diff --git a/test/tests/yttrium_hydrogen_system/tests b/test/tests/yttrium_hydrogen_system/tests index 6d5edb26c..13d79a712 100644 --- a/test/tests/yttrium_hydrogen_system/tests +++ b/test/tests/yttrium_hydrogen_system/tests @@ -18,7 +18,6 @@ should_execute = false # this test relies on the output files from YHx_PCT_csv, so it shouldn't be run twice requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature and generate an exodus file.' [] -###################################### HIGH PRESSURE TESTING [YHx_PCT_T1173_P1e3_csv] type = CSVDiff input = YHx_PCT.i @@ -50,7 +49,7 @@ max_parallel = 1 # see #200 requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=1173.15 K.' [] -[YHx_PCT_T1173_P5e4_csv] + [YHx_PCT_T1173_P5e4_csv] type = CSVDiff input = YHx_PCT.i cli_args = 'output_file_base=YHx_PCT_T1173_P5e4_out @@ -79,7 +78,6 @@ recover = false requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1273.15 K.' [] - ###################################### LOW PRESSURE TESTING [YHx_PCT_T1273_P1e3_csv] type = CSVDiff input = YHx_PCT.i @@ -87,8 +85,7 @@ temperature=1273.15 initial_pressure_H2_enclosure_1=1e3 initial_atomic_fraction=0.25 - Executioner/num_steps=250 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' + Executioner/num_steps=250' csvdiff = YHx_PCT_T1273_P1e3_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=1273.15 K.' [] @@ -100,8 +97,7 @@ temperature=1273.15 initial_pressure_H2_enclosure_1=3e2 initial_atomic_fraction=0.25 - Executioner/num_steps=400 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' + Executioner/num_steps=400' csvdiff = YHx_PCT_T1273_P3e2_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e2 Pa and T=1273.15 K.' [] @@ -124,8 +120,7 @@ temperature=1573.15 initial_pressure_H2_enclosure_1=5e3 initial_atomic_fraction=0.35 - Executioner/num_steps=500 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' + Executioner/num_steps=500' csvdiff = YHx_PCT_T1573_P5e3_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e3 Pa and T=1573.15 K.' [] @@ -136,12 +131,92 @@ temperature=1573.15 initial_pressure_H2_enclosure_1=6e2 initial_atomic_fraction=0.2 - Executioner/num_steps=200 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' + Executioner/num_steps=200' csvdiff = YHx_PCT_T1573_P6e2_out.csv - requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=6e2 Pa and T=1273.15 K.' + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=6e2 Pa and T=1573.15 K.' + [] + [YHx_PCT_Low_to_High_1173K_csv] + type = CSVDiff + input = YHx_PCT_Overall.i + cli_args = 'output_file_base=YHx_PCT_Low_to_High_1173K + temperature=1173.15 + initial_pressure_H2_enclosure_1=2e2' + csvdiff = YHx_PCT_Low_to_High_1173K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1173.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1223K_csv] + type = CSVDiff + input = YHx_PCT_Overall.i + cli_args = 'output_file_base=YHx_PCT_Low_to_High_1223K + temperature=1223.15 + initial_pressure_H2_enclosure_1=2e2' + csvdiff = YHx_PCT_Low_to_High_1223K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1223.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1273K_csv] + type = CSVDiff + input = YHx_PCT_Overall.i + cli_args = 'output_file_base=YHx_PCT_Low_to_High_1273K + temperature=1273.15 + initial_pressure_H2_enclosure_1=2e2' + csvdiff = YHx_PCT_Low_to_High_1273K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1273.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1323K_csv] + type = CSVDiff + input = YHx_PCT_Overall.i + cli_args = 'output_file_base=YHx_PCT_Low_to_High_1323K + temperature=1323.15 + initial_pressure_H2_enclosure_1=2e2' + csvdiff = YHx_PCT_Low_to_High_1323K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1323.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1373K_csv] + type = CSVDiff + input = YHx_PCT_Overall.i + cli_args = 'output_file_base=YHx_PCT_Low_to_High_1373K + temperature=1373.15 + initial_pressure_H2_enclosure_1=2e2' + csvdiff = YHx_PCT_Low_to_High_1373K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1373.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1423K_csv] + type = CSVDiff + input = YHx_PCT_Overall.i + cli_args = 'output_file_base=YHx_PCT_Low_to_High_1423K + temperature=1423.15 + initial_pressure_H2_enclosure_1=2e2' + csvdiff = YHx_PCT_Low_to_High_1423K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1423.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1473K_csv] + type = CSVDiff + input = YHx_PCT_Overall.i + cli_args = 'output_file_base=YHx_PCT_Low_to_High_1473K + temperature=1473.15 + initial_pressure_H2_enclosure_1=2e2' + csvdiff = YHx_PCT_Low_to_High_1473K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1473.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1523K_csv] + type = CSVDiff + input = YHx_PCT_Overall.i + cli_args = 'output_file_base=YHx_PCT_Low_to_High_1523K + temperature=1523.15 + initial_pressure_H2_enclosure_1=2e2' + csvdiff = YHx_PCT_Low_to_High_1523K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1523.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1573K_csv] + type = CSVDiff + input = YHx_PCT_Overall.i + cli_args = 'output_file_base=YHx_PCT_Low_to_High_1573K + temperature=1573.15 + initial_pressure_H2_enclosure_1=2e2' + csvdiff = YHx_PCT_Low_to_High_1573K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1573.15 K with an initial pressure of starting at P=2e2 Pa.' [] - [YHx_PCT_comparison] + [YHx_PCT_comparison] type = RunCommand command = 'python3 comparison_YHx_PCT.py' requirement = 'The system shall be able to generate comparison plots between experimental PCT curves, the model used in TMAP8, and TMAP8 predictions.' From ada613623e11fec53fb1c3c7bf7f9fd3de0a309b Mon Sep 17 00:00:00 2001 From: Bowers Date: Thu, 12 Mar 2026 08:26:19 -0600 Subject: [PATCH 13/34] Modifications, reformatting, and cleaning YHX #Ref 262 --- .../ADMatInterfaceReactionYHxPCT.md | 31 ++ .../ADMatInterfaceReactionYHxPCT.h | 1 + .../ADMatInterfaceReactionYHxPCT.C | 56 ++- test/tests/yttrium_hydrogen_system/YHx_PCT.i | 2 +- .../comparison_YHx_PCT.py | 397 +++++++++++++++--- test/tests/yttrium_hydrogen_system/tests | 3 +- 6 files changed, 417 insertions(+), 73 deletions(-) diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index b51b83501..a39eaa164 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -18,12 +18,28 @@ and $\rho$ is the yttrium molar density in mol/m$^3$. [YHx_PCT_Data] shows the data used in this interface kernel. The experimental data originates from [!cite](Lundin_1962). +<<<<<<< HEAD +======= +[YHx_PCT_Data] shows the data used in this interface kernel. The experimental data originates from [!cite](Lundin_1962). +The [YHx_PCT_fit_2D] shows high and low pressure fit with the high pressure fit from [!cite](Matthews2021SWIFT) and the low-pressure is a newly fitted curve. + +!media comparison_YHx_PCT.py + image_name=YHx_PCT_Data.png + style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=YHx_PCT_Data + caption=PCT data for YHx from [!cite](Lundin_1962). +>>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) !media comparison_YHx_PCT.py image_name=YHx_PCT_Data.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto +<<<<<<< HEAD id=YHx_PCT_Data caption=PCT data for $YH_{x}$ sampled from [!cite](Lundin_1962). +======= + id=YHx_PCT_fit_2D + caption=PCT data for YHx from [!cite](Lundin_1962) with high pressure fits from [!cite](Matthews2021SWIFT) implemented in TMAP8, and test results. +>>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) To incorporate the entire PCT curve in TMAP8, the curve was divided into three regions: the low-pressure (LP) region, the plateau region (PR), and the high-pressure (HP) region. The fitting procedures and the modeling approach for each region are described below. @@ -65,6 +81,7 @@ This fit is shown in [YHx_PCT_plateau_pressure_fit]. id=YHx_PCT_plateau_pressure_fit caption=Fit phase transition region as pressure as a function of temperature. +<<<<<<< HEAD These fits are applied within the following conditional statement for entire PCT modelling capabilities \begin{equation} @@ -95,6 +112,16 @@ The ${f_{max,LP}(T)}$ and ${f_{min,HP}(T)}$ are quadratic fits that were verifie style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto id=YHx_PCT_Plateau_EndPoints_comparison caption=Boundary of atomic ratio fit vs. PCT data from [!cite](Lundin_1962). +======= +In the high pressure region, the atomic fraction $f_{at}$ is determined as [!citep](Matthews2021SWIFT): +\begin{equation} +f_{at}(T,P) = 2-\left[1+\exp(21.6 -0.0225 T + (-0.0445 + 7.18 \times 10^{-4} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1}, +\end{equation} +where $P$ is the hydrogen partial pressure in Pa. While in the low pressure region, the atomic fraction $f_{at}$ is determined as: +\begin{equation} +f_{at}(T,P) = 0.5-\left[0.001+\exp(-89.75 + 0.0975 T + (1.20 - 4.41 \times 10^{-3} T) (\log\left(P_{lim}(T) - P\right)))\right]^{-1}, +\end{equation} +>>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) ## Test @@ -107,6 +134,7 @@ To model the interface, the input file employs the [InterfaceDiffusion.md] objec \frac{d C_s}{dt} = 0 = K (f_{at}(T,P) \rho - C_s), \end{equation} +<<<<<<< HEAD The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1273.15 K, $3 \times 10^{3}$ Pa), and the results for the the low pressure test for ($T$, $P$) =(1273.15 K, $3 \times 10^{2}$ Pa), (1473.15 K, $3 \times 10^{3}$ Pa), (1573.15 K, $6 \times 10^{2}$ Pa) and (1573.15 K, $6 \times 10^{2}$ Pa) @@ -149,6 +177,9 @@ The [PCT_all_temperatures_experimental_vs_TMAP8_YHx] shows the PCT fit against t id=PCT_all_temperatures_experimental_vs_TMAP8_YHx caption=PCT data for YHx from [!cite](Lundin_1962) with fits implemented in TMAP8, and test results. +======= +The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa). While the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa). +>>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) ## Example Input File Syntax diff --git a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h index 93cdfcf29..cd7b994a4 100644 --- a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h +++ b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h @@ -21,6 +21,7 @@ * (1962) 838–5. * The fits are from Matthews et al., Metal Hydride Simulations Using SWIFT, LANL technical report * LA-UR-21-27538, 2021. + */ class ADMatInterfaceReactionYHxPCT : public ADInterfaceKernel diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 03f117dbd..1774a26b1 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -1,10 +1,10 @@ -/************************************************************/ +/*************************************************************/ /* DO NOT MODIFY THIS HEADER */ /* TMAP8: Tritium Migration Analysis Program, Version 8 */ /* */ /* Copyright 2021 - 2025 Battelle Energy Alliance, LLC */ /* ALL RIGHTS RESERVED */ -/************************************************************/ +/*************************************************************/ #include "ADMatInterfaceReactionYHxPCT.h" @@ -55,11 +55,19 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) using std::max; using std::pow; +<<<<<<< HEAD // Gas pressure (Pa): R * T * c / 2 (two atoms per molecule) +======= + // tolerance for the pressure being closed to the plateau region + const Real tolerance = 10; // Pa + + // Calculate the equilibrium concentration value based on PCT curve + // (2 because two atoms for a molecule +>>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) auto neighbor_pressure = PhysicalConstants::ideal_gas_constant * _neighbor_temperature[_qp] * _neighbor_value[_qp] / 2; - // Calculate the value of the pressures for the phase transition plateau (pressure in Pa) + // Plateau/limit pressure (Pa) auto limit_pressure = exp(-26.1 + 3.88e-2 * _neighbor_temperature[_qp] - 9.70e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); @@ -73,8 +81,15 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) ADReal Ar_Min_HP_fit = -1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) + 2.55e-3 * _neighbor_temperature[_qp] - 5.61e-01; +<<<<<<< HEAD // return warning if the PCT curves is used out of bounds (pressure in Pa) if (((neighbor_pressure < 1e2) || (neighbor_pressure > 2.e5))) +======= + // define atomic fraction variable + ADReal atomic_fraction = 0.0; + +if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) +>>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", neighbor_pressure, "Pa and temperature ", @@ -82,6 +97,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) "K are outside the bounds of the atomic fraction correlation. See " "documentation for YHxPCT material.")); +<<<<<<< HEAD // Calculate the atomic fraction based on the PCT curve if (neighbor_pressure / limit_pressure > 1.15) { @@ -108,6 +124,40 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) (1.06e01 - 4.35e-03 * _neighbor_temperature[_qp]) * log(neighbor_pressure / (tolerance * limit_pressure)); } +======= + + if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) + { + // High pressure region, near limit + atomic_fraction = 0.5; + } + else if (neighbor_pressure > limit_pressure) + { + // High pressure region (far enough from plateau) + atomic_fraction = + 2. - pow(1. + exp(21.6 - 0.0225 * _neighbor_temperature[_qp] + + (-0.0445 + 7.18e-4 * _neighbor_temperature[_qp]) * + log(max(neighbor_pressure - limit_pressure, 1e-10))), + -1); + } + else if ((neighbor_pressure < limit_pressure) && + (abs(neighbor_pressure - limit_pressure) < tolerance)) + { + // Low pressure region, near limit + atomic_fraction = 1.0; + } + else if (neighbor_pressure < limit_pressure) + { + // Low pressure region (far enough from plateau) + atomic_fraction = + 0.5 - pow(0.001 + exp(-8.97e01 + 9.75e-2 * _neighbor_temperature[_qp] + + (1.20 - 4.41e-3 * _neighbor_temperature[_qp]) * + log(max(limit_pressure - neighbor_pressure, 1e-10))), + -1); + + } + +>>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) // Convert to concentration auto _surface_equilibrium_concentration = atomic_fraction * _density[_qp]; diff --git a/test/tests/yttrium_hydrogen_system/YHx_PCT.i b/test/tests/yttrium_hydrogen_system/YHx_PCT.i index 90ae93a5c..0794fa561 100644 --- a/test/tests/yttrium_hydrogen_system/YHx_PCT.i +++ b/test/tests/yttrium_hydrogen_system/YHx_PCT.i @@ -22,7 +22,7 @@ reaction_rate_Ea = '${units 1.52 eV -> J}' # Domain size and mesh parameters domain_length = '${units 1 m}' -num_nodes = 10 +num_nodes = 100 # time simulation_time = '${units 1e9 s}' diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index d228ce21a..50a7bf5e6 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -1,3 +1,4 @@ +import os import matplotlib.pyplot as plt import numpy as np import pandas as pd @@ -13,8 +14,97 @@ # Changes working directory to script directory (for consistent MooseDocs usage) script_folder = os.path.dirname(__file__) +import matplotlib.pyplot as plt +from matplotlib.lines import Line2D + +# ------------------------------------------------------------------------------ +# Setup +# ------------------------------------------------------------------------------ +script_folder = os.path.dirname(os.path.abspath(__file__)) os.chdir(script_folder) +TEMPERATURES_C = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] +TEMPERATURES_K = [int(t + 273.15) for t in TEMPERATURES_C] + +ATOM_RATIO_LOW = 0.65 +ATOM_RATIO_HIGH = 1.0 +FIG_DPI = 300 +N_SMOOTH = 400 + +MMHG_TO_PA = 133.322 + +COL_PRESSURE_EXP_LOG = "Partial Pressure" +COL_PRESSURE_PA = "Partial Pressure (Pa)" +COL_PRESSURE_MMHG = "Partial Pressure (mm Hg)" +COL_ATOM_RATIO = "Atom Ratio" +COL_TMAP_T = "temperature" +COL_TMAP_P = "pressure_H2_enclosure_1_at_interface" +COL_TMAP_AF = "atomic_fraction_H_enclosure_2_at_interface" + +if "/tmap8/doc/" in script_folder.lower(): + root = "../../../../../test/tests/yttrium_hydrogen_system/" +else: + root = "" + +exp_data_dir = os.path.join(root, "PCT_data") +gold_dir = os.path.join(root, "gold") + +# ------------------------------------------------------------------------------ +# Models +# ------------------------------------------------------------------------------ + +def p0_lim_func(T): + return np.exp(-26.1 + 3.88e-2 * T - 9.7e-6 * T**2) + +def atom_ratio_eq_lower_func(T, P): + p0 = p0_lim_func(T) + arg = np.maximum(p0 - P, 1e-12) + with np.errstate(divide="ignore", invalid="ignore"): + return 0.5 - ( + 0.001 + np.exp( + -8.97e01+ 9.75e-2*T + + (1.20 - 4.41e-3*T)*np.log(arg) + ) + )**(-1) + +def atom_ratio_eq_upper_func(T, P): + p0 = p0_lim_func(T) + arg = np.maximum(P - p0, 1e-12) + with np.errstate(divide="ignore", invalid="ignore"): + return 2.0 - ( + 1.0 + np.exp( + 21.6 - 0.0225*T + + (-0.0445 + 7.18e-4*T)*np.log(arg) + ) + )**(-1) + +def rmse(y_true, y_pred): + return np.sqrt(np.mean((y_true - y_pred)**2)) + +# ------------------------------------------------------------------------------ +# Load experimental data +# ------------------------------------------------------------------------------ + +data_by_temp = {} + +for T in TEMPERATURES_K: + path_k = os.path.join(exp_data_dir, f"{int(T)}.csv") + path_c = os.path.join(exp_data_dir, f"{int(round(T - 273.15))}.csv") + f = path_k if os.path.exists(path_k) else path_c + + if not os.path.exists(f): + print(f"WARNING: missing experimental CSV for {T} K -> tried {path_k} and {path_c}") + continue + + df = pd.read_csv(f) + + # Pressure columns accepted: log10(Pa), Pa, or mmHg + if COL_PRESSURE_EXP_LOG in df.columns: + df[COL_PRESSURE_PA] = 10**df[COL_PRESSURE_EXP_LOG] + elif COL_PRESSURE_PA in df.columns: + df[COL_PRESSURE_PA] = df[COL_PRESSURE_PA].astype(float) + elif COL_PRESSURE_MMHG in df.columns: + df[COL_PRESSURE_PA] = df[COL_PRESSURE_MMHG].astype(float) * MMHG_TO_PA # ============================================================================= # # General parameters mmHg_to_Pa = 133.322 # 1 mmHg = 133.322 Pa @@ -77,87 +167,124 @@ def calculate_derivative(expData, x_col, y_col): start_index = plateau_edges[0] end_index = plateau_edges[-1] else: - start_index = end_index = None - - # Store the plateau edges - plateau_positions[temperature] = { - "start_index": int(start_index) if start_index is not None else None, - "start": ( - list_expData[i].iloc[start_index, [x_col, y_col]] - if start_index is not None - else None - ), - "end_index": int(end_index) if end_index is not None else None, - "end": ( - list_expData[i].iloc[end_index, [x_col, y_col]] - if end_index is not None - else None - ), - } + raise ValueError(f"CSV {f} missing pressure columns") -# ============================================================================ # -# Fit the plateau pressure as a function of temperature - -# Calculate the average pressure on the plateau for each temperature -average_plateau_pressures = [ - ( - list_expData[i] - .iloc[ - plateau_positions[temperature]["start_index"] : plateau_positions[ - temperature - ]["end_index"] - + 1, - 1, - ] - .mean() - if plateau_positions[temperature]["start_index"] is not None - and plateau_positions[temperature]["end_index"] is not None - else None - ) - for i, temperature in enumerate(temperature_list) -] + # Atom ratio harmonization + if COL_ATOM_RATIO not in df.columns: + if "Atom Ratio (-)" in df.columns: + df[COL_ATOM_RATIO] = df["Atom Ratio (-)"] + else: + raise ValueError(f"CSV {f} missing atom ratio column") + df = df[[COL_PRESSURE_PA, COL_ATOM_RATIO]].dropna().sort_values(COL_PRESSURE_PA) + data_by_temp[T] = df.reset_index(drop=True) -# Define fitting function -def p0_lim_func(temperature): - return np.exp( - -26.1 - + 3.88 * 10 ** (-2) * np.array(temperature) - - 9.7 * 10 ** (-6) * np.square(temperature) - ) +# ------------------------------------------------------------------------------ +# Raw plot +# ------------------------------------------------------------------------------ +fig = plt.figure(figsize=(10, 6)) +for T in TEMPERATURES_K: + df = data_by_temp.get(T) + if df is None: continue + plt.scatter(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA], s=16, label=f"{T}.15 K") + plt.plot(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA]) -p0_lim = p0_lim_func(temperature_list) +plt.yscale("log") +plt.xlabel("Atom Ratio (-)") +plt.ylabel("Partial Pressure (Pa)") +plt.grid(True) +plt.legend() +plt.tight_layout() +plt.savefig("YHx_PCT_Data.png", dpi=FIG_DPI) +plt.close(fig) -# Plot the fit along with the data from the plateau pressure as a function of temperature -# Extract the plateau pressures for each temperature -plateau_pressures = average_plateau_pressures -# Filter out None values -filtered_temperatures = [ - temperature - for temperature, pressure in zip(temperature_list, plateau_pressures) - if pressure is not None -] -filtered_pressures = [ - pressure for pressure in plateau_pressures if pressure is not None -] +# ------------------------------------------------------------------------------ +# Plateau fit +# ------------------------------------------------------------------------------ + +p0_vals = p0_lim_func(np.array(TEMPERATURES_K, dtype=float)) +sel_T, sel_P = [], [] + +for T in TEMPERATURES_K: + df = data_by_temp.get(T) + if df is None: continue + AR = df[COL_ATOM_RATIO].values + P = df[COL_PRESSURE_PA].values + idx = np.where(AR > ATOM_RATIO_LOW)[0] + if idx.size: + sel_T.append(T) + sel_P.append(P[idx[0]]) -# ============================================================================ # -# Plot the fit and the plateau pressures fig = plt.figure(figsize=(5, 5)) -plt.plot(temperature_list, p0_lim, label="Fit", linestyle="--") -plt.scatter( - filtered_temperatures, filtered_pressures, color="red", label="Plateau Pressures" -) +plt.plot(TEMPERATURES_K, p0_vals, "--", label="Fit") +if sel_T: + plt.scatter(sel_T, sel_P, color="red", s=24, label="Plateau Pressures") +plt.yscale("log") plt.xlabel("Temperature (K)") plt.ylabel("Pressure (Pa)") -plt.yscale("log") -plt.legend() plt.grid(True) +plt.legend() plt.tight_layout() -plt.savefig("YHx_PCT_plateau_pressure_fit.png", bbox_inches="tight", dpi=300) +plt.savefig("YHx_PCT_plateau_pressure_fit.png", dpi=FIG_DPI) plt.close(fig) +# ------------------------------------------------------------------------------ +# TMAP8 Data +# ------------------------------------------------------------------------------ + +low_files = { + "YHx_PCT_T1573_P5e3_out.csv", + "YHx_PCT_T1473_P3e3_out.csv", + "YHx_PCT_T1273_P3e2_out.csv", + "YHx_PCT_T1573_P6e2_out.csv", +} + +high_files = { + "YHx_PCT_T1273_P3e3_out.csv", + "YHx_PCT_T1173_P1e3_out.csv", + "YHx_PCT_T1173_P1e4_out.csv", + "YHx_PCT_T1173_P5e4_out.csv", +} + +tmap_low, tmap_high = {}, {} + +for f in low_files: + path = os.path.join(gold_dir, f) + if os.path.exists(path): + try: + tmap_low[f] = pd.read_csv(path) + except Exception as e: + print(f"WARNING: could not read {path}: {e}") + +for f in high_files: + path = os.path.join(gold_dir, f) + if os.path.exists(path): + try: + tmap_high[f] = pd.read_csv(path) + except Exception as e: + print(f"WARNING: could not read {path}: {e}") + +# ------------------------------------------------------------------------------ +# Colors (consistent palette by temperature) +# ------------------------------------------------------------------------------ +TEMP_COLOR_MAP = { + 1173: "#1f77b4", + 1273: "#ff7f0e", + 1373: "#2ca02c", + 1473: "#d62728", + 1573: "#9467bd", +} +def color_for_T(T, idx): + if int(T) in TEMP_COLOR_MAP: + return TEMP_COLOR_MAP[int(T)] + palette = plt.cm.tab20 + return palette(idx % 20) + +# ------------------------------------------------------------------------------ +# Combined 2D Fit Figure +# ------------------------------------------------------------------------------ + # Local helper: minimum AR for the high-pressure branch (same form as used later in script) def ar_min_high_p(T): @@ -447,7 +574,7 @@ def color_for_T(T, idx): # Plot the experimental data, the fit, and the TMAP8 results on a 3D plot >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) fig = plt.figure(figsize=(12, 8)) -ax = fig.add_subplot(111, projection="3d") +ax = plt.gca() # Plot all the data points (colored by temperature) for i, expData in enumerate(list_expData): @@ -639,6 +766,68 @@ def ar_max_low_p(T): fit_values_upper, label=f"{temperature} K Fit (RMSE: {RMSE:.2f})", ) +# Collect handles/labels +high_data_handles, high_data_labels = [], [] +high_fit_handles, high_fit_labels = [], [] + +low_fit_handles, low_fit_labels = [], [] # no low_data collected for legend + +tmap_high_handles, tmap_high_labels = [], [] +tmap_low_handles, tmap_low_labels = [], [] + +for i, T in enumerate(TEMPERATURES_K): + df = data_by_temp.get(T) + if df is None: + continue + + P = df[COL_PRESSURE_PA].values.astype(float) + AR = df[COL_ATOM_RATIO].values.astype(float) + color_T = color_for_T(T, i) + + # ---- Low branch ---- + idx_low = AR <0.5 + if np.any(idx_low): + P_lo, AR_lo = P[idx_low], AR[idx_low] + fit_lo = atom_ratio_eq_lower_func(T, P_lo) + + # Plot low data (unlabeled to avoid legend duplication) + plt.scatter(P_lo, AR_lo, color=color_T, s=16) + + # Fit line with RMSE label + Pmin = max(np.min(P_lo), 1e-12) + Pmax = np.max(P_lo) + if Pmax > Pmin: + Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) + ln_lo, = plt.plot(Ps, atom_ratio_eq_lower_func(T, Ps), "--", color=color_T) + else: + ln_lo, = plt.plot(P_lo, fit_lo, "--", color=color_T) + low_fit_handles.append(ln_lo) + low_fit_labels.append(f"{T} K Low P Fit RMSE {rmse(AR_lo, fit_lo):.3f}") + + # ---- High branch ---- + idx_hi = AR > ATOM_RATIO_HIGH + if np.any(idx_hi): + P_hi, AR_hi = P[idx_hi], AR[idx_hi] + fit_hi = atom_ratio_eq_upper_func(T, P_hi) + valid = np.isfinite(fit_hi) + P_hi, AR_hi, fit_hi = P_hi[valid], AR_hi[valid], fit_hi[valid] + + if len(fit_hi): + # High data (collect for legend) + sc_hi = plt.scatter(P_hi, AR_hi, color=color_T, s=16) + high_data_handles.append(sc_hi) + high_data_labels.append(f"{T} K Data") + + # High fit with RMSE + Pmin = max(np.min(P_hi), 1e-12) + Pmax = np.max(P_hi) + if Pmax > Pmin: + Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) + ln_hi, = plt.plot(Ps, atom_ratio_eq_upper_func(T, Ps), "-", color=color_T) + else: + ln_hi, = plt.plot(P_hi, fit_hi, "-", color=color_T) + high_fit_handles.append(ln_hi) + high_fit_labels.append(f"{T} K High P Fit RMSE {rmse(AR_hi, fit_hi):.3f}") # plot the TMAP8 predictions for point in prediction_points: @@ -952,6 +1141,34 @@ def add_tmap_point(T, P, xH): tmap_low_labels.append(label_txt) >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +# ---- TMAP8 overlays: split into High vs Low ---- +def overlay_tmap_split(df): + T_pred = float(df[COL_TMAP_T].iat[-1]) + P_pred = float(df[COL_TMAP_P].iat[-1]) + AF_pred = float(df[COL_TMAP_AF].iat[-1]) + p0 = float(p0_lim_func(T_pred)) + + if P_pred < p0: + AF_model = float(atom_ratio_eq_lower_func(T_pred, np.array([P_pred]))[0]) + marker = "*" + err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan + h = plt.scatter(P_pred, AF_pred, s=70, marker=marker, color="k") + tmap_low_handles.append(h) + tmap_low_labels.append(f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)") + else: + AF_model = float(atom_ratio_eq_upper_func(T_pred, np.array([P_pred]))[0]) + marker = "x" + err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan + h = plt.scatter(P_pred, AF_pred, s=70, marker=marker, color="k") + tmap_high_handles.append(h) + tmap_high_labels.append(f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)") + +for dfp in tmap_low.values(): + overlay_tmap_split(dfp) +for dfp in tmap_high.values(): + overlay_tmap_split(dfp) + +plt.xscale("log") plt.xlabel("Partial Pressure (Pa)") plt.ylabel("Atom Ratio (-)") plt.xscale("log") @@ -1423,6 +1640,50 @@ def compute_mape(ar_t, p_t, ar_e, p_e): fig.tight_layout() fig.savefig("PCT_all_temperatures_experimental_vs_TMAP8_YHx.png", dpi=300) + +# -------------------- Legend assembly (single column, ordered groups) -------------------- +combined_handles = [] +combined_labels = [] + +# 1) High Pressure: Data, then Fit +for h, l in zip(high_data_handles, high_data_labels): + combined_handles.append(h); combined_labels.append(l) +for h, l in zip(high_fit_handles, high_fit_labels): + combined_handles.append(h); combined_labels.append(l) + +# 2) TMAP8 High +for h, l in zip(tmap_high_handles, tmap_high_labels): + combined_handles.append(h); combined_labels.append(l) + +# 3) Low Pressure: Fit only (no Low Data legend) +for h, l in zip(low_fit_handles, low_fit_labels): + combined_handles.append(h); combined_labels.append(l) + +# 4) TMAP8 Low +for h, l in zip(tmap_low_handles, tmap_low_labels): + combined_handles.append(h); combined_labels.append(l) + +# Reserve a bit of margin on the right side for the outside legend +plt.subplots_adjust(right=0.78) + +legend = plt.legend( + combined_handles, + combined_labels, + ncols=1, + loc="center left", # anchor the center-left of the legend... + bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y + fontsize=8, + frameon=True, + borderaxespad=0.0, # reduce extra padding between axes and legend +) + +# Optional: tidy the internal layout of the legend entries +try: + legend._legend_box.align = "left" +except Exception: + pass + +plt.savefig("YHx_PCT_fit_2D.png", dpi=FIG_DPI, bbox_inches="tight") plt.close(fig) # print the RMSE values for each temperature diff --git a/test/tests/yttrium_hydrogen_system/tests b/test/tests/yttrium_hydrogen_system/tests index 13d79a712..2d6f9a442 100644 --- a/test/tests/yttrium_hydrogen_system/tests +++ b/test/tests/yttrium_hydrogen_system/tests @@ -18,6 +18,7 @@ should_execute = false # this test relies on the output files from YHx_PCT_csv, so it shouldn't be run twice requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature and generate an exodus file.' [] +###################################### HIGH PRESSURE TESTING [YHx_PCT_T1173_P1e3_csv] type = CSVDiff input = YHx_PCT.i @@ -49,7 +50,7 @@ max_parallel = 1 # see #200 requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=1173.15 K.' [] - [YHx_PCT_T1173_P5e4_csv] +[YHx_PCT_T1173_P5e4_csv] type = CSVDiff input = YHx_PCT.i cli_args = 'output_file_base=YHx_PCT_T1173_P5e4_out From 708e9de1cb80c3efb1de9f5e1406dc8feefe2fe3 Mon Sep 17 00:00:00 2001 From: Bowers Date: Wed, 18 Mar 2026 06:22:54 -0600 Subject: [PATCH 14/34] Appling patches to python and C files --- .../ADMatInterfaceReactionYHxPCT.C | 50 +++++----- .../comparison_YHx_PCT.py | 91 +++++++++++-------- 2 files changed, 82 insertions(+), 59 deletions(-) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 1774a26b1..fa3b41c4d 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -55,15 +55,11 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) using std::max; using std::pow; -<<<<<<< HEAD - // Gas pressure (Pa): R * T * c / 2 (two atoms per molecule) -======= // tolerance for the pressure being closed to the plateau region const Real tolerance = 10; // Pa // Calculate the equilibrium concentration value based on PCT curve // (2 because two atoms for a molecule ->>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) auto neighbor_pressure = PhysicalConstants::ideal_gas_constant * _neighbor_temperature[_qp] * _neighbor_value[_qp] / 2; @@ -72,6 +68,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) 9.70e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); // define atomic fraction variable +<<<<<<< HEAD ADReal atomic_fraction = 0.0; // define atomic ratio maximum fit variable for the low and high pressure region, respectively @@ -90,6 +87,11 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) >>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) +======= + ADReal atomic_fraction = 0.0; + + if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) +>>>>>>> 6de057a7 (Appling patches to python and C files) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", neighbor_pressure, "Pa and temperature ", @@ -97,6 +99,7 @@ if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1 "K are outside the bounds of the atomic fraction correlation. See " "documentation for YHxPCT material.")); +<<<<<<< HEAD <<<<<<< HEAD // Calculate the atomic fraction based on the PCT curve if (neighbor_pressure / limit_pressure > 1.15) @@ -126,39 +129,42 @@ if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1 } ======= +======= +>>>>>>> 6de057a7 (Appling patches to python and C files) if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) { - // High pressure region, near limit - atomic_fraction = 0.5; + // High pressure region, near limit + atomic_fraction = 0.5; } else if (neighbor_pressure > limit_pressure) { - // High pressure region (far enough from plateau) - atomic_fraction = - 2. - pow(1. + exp(21.6 - 0.0225 * _neighbor_temperature[_qp] + - (-0.0445 + 7.18e-4 * _neighbor_temperature[_qp]) * - log(max(neighbor_pressure - limit_pressure, 1e-10))), - -1); + // High pressure region (far enough from plateau) + atomic_fraction = 2. - pow(1. + exp(21.6 - 0.0225 * _neighbor_temperature[_qp] + + (-0.0445 + 7.18e-4 * _neighbor_temperature[_qp]) * + log(max(neighbor_pressure - limit_pressure, 1e-10))), + -1); } else if ((neighbor_pressure < limit_pressure) && - (abs(neighbor_pressure - limit_pressure) < tolerance)) + (abs(neighbor_pressure - limit_pressure) < tolerance)) { - // Low pressure region, near limit - atomic_fraction = 1.0; + // Low pressure region, near limit + atomic_fraction = 1.0; } else if (neighbor_pressure < limit_pressure) { - // Low pressure region (far enough from plateau) - atomic_fraction = - 0.5 - pow(0.001 + exp(-8.97e01 + 9.75e-2 * _neighbor_temperature[_qp] + - (1.20 - 4.41e-3 * _neighbor_temperature[_qp]) * - log(max(limit_pressure - neighbor_pressure, 1e-10))), - -1); - + // Low pressure region (far enough from plateau) + atomic_fraction = + 0.5 - pow(0.001 + exp(-8.97e01 + 9.75e-2 * _neighbor_temperature[_qp] + + (1.20 - 4.41e-3 * _neighbor_temperature[_qp]) * + log(max(limit_pressure - neighbor_pressure, 1e-10))), + -1); } +<<<<<<< HEAD >>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) +======= +>>>>>>> 6de057a7 (Appling patches to python and C files) // Convert to concentration auto _surface_equilibrium_concentration = atomic_fraction * _density[_qp]; diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index 50a7bf5e6..1338ce1ca 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -34,12 +34,12 @@ MMHG_TO_PA = 133.322 COL_PRESSURE_EXP_LOG = "Partial Pressure" -COL_PRESSURE_PA = "Partial Pressure (Pa)" -COL_PRESSURE_MMHG = "Partial Pressure (mm Hg)" -COL_ATOM_RATIO = "Atom Ratio" -COL_TMAP_T = "temperature" -COL_TMAP_P = "pressure_H2_enclosure_1_at_interface" -COL_TMAP_AF = "atomic_fraction_H_enclosure_2_at_interface" +COL_PRESSURE_PA = "Partial Pressure (Pa)" +COL_PRESSURE_MMHG = "Partial Pressure (mm Hg)" +COL_ATOM_RATIO = "Atom Ratio" +COL_TMAP_T = "temperature" +COL_TMAP_P = "pressure_H2_enclosure_1_at_interface" +COL_TMAP_AF = "atomic_fraction_H_enclosure_2_at_interface" if "/tmap8/doc/" in script_folder.lower(): root = "../../../../../test/tests/yttrium_hydrogen_system/" @@ -53,33 +53,32 @@ # Models # ------------------------------------------------------------------------------ + def p0_lim_func(T): return np.exp(-26.1 + 3.88e-2 * T - 9.7e-6 * T**2) + def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): return 0.5 - ( - 0.001 + np.exp( - -8.97e01+ 9.75e-2*T + - (1.20 - 4.41e-3*T)*np.log(arg) - ) - )**(-1) + 0.001 + np.exp(-8.97e01 + 9.75e-2 * T + (1.20 - 4.41e-3 * T) * np.log(arg)) + ) ** (-1) + def atom_ratio_eq_upper_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(P - p0, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): return 2.0 - ( - 1.0 + np.exp( - 21.6 - 0.0225*T + - (-0.0445 + 7.18e-4*T)*np.log(arg) - ) - )**(-1) + 1.0 + np.exp(21.6 - 0.0225 * T + (-0.0445 + 7.18e-4 * T) * np.log(arg)) + ) ** (-1) + def rmse(y_true, y_pred): - return np.sqrt(np.mean((y_true - y_pred)**2)) + return np.sqrt(np.mean((y_true - y_pred) ** 2)) + # ------------------------------------------------------------------------------ # Load experimental data @@ -93,14 +92,16 @@ def rmse(y_true, y_pred): f = path_k if os.path.exists(path_k) else path_c if not os.path.exists(f): - print(f"WARNING: missing experimental CSV for {T} K -> tried {path_k} and {path_c}") + print( + f"WARNING: missing experimental CSV for {T} K -> tried {path_k} and {path_c}" + ) continue df = pd.read_csv(f) # Pressure columns accepted: log10(Pa), Pa, or mmHg if COL_PRESSURE_EXP_LOG in df.columns: - df[COL_PRESSURE_PA] = 10**df[COL_PRESSURE_EXP_LOG] + df[COL_PRESSURE_PA] = 10 ** df[COL_PRESSURE_EXP_LOG] elif COL_PRESSURE_PA in df.columns: df[COL_PRESSURE_PA] = df[COL_PRESSURE_PA].astype(float) elif COL_PRESSURE_MMHG in df.columns: @@ -186,7 +187,8 @@ def calculate_derivative(expData, x_col, y_col): fig = plt.figure(figsize=(10, 6)) for T in TEMPERATURES_K: df = data_by_temp.get(T) - if df is None: continue + if df is None: + continue plt.scatter(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA], s=16, label=f"{T}.15 K") plt.plot(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA]) @@ -208,7 +210,8 @@ def calculate_derivative(expData, x_col, y_col): for T in TEMPERATURES_K: df = data_by_temp.get(T) - if df is None: continue + if df is None: + continue AR = df[COL_ATOM_RATIO].values P = df[COL_PRESSURE_PA].values idx = np.where(AR > ATOM_RATIO_LOW)[0] @@ -275,12 +278,15 @@ def calculate_derivative(expData, x_col, y_col): 1473: "#d62728", 1573: "#9467bd", } + + def color_for_T(T, idx): if int(T) in TEMP_COLOR_MAP: return TEMP_COLOR_MAP[int(T)] palette = plt.cm.tab20 return palette(idx % 20) + # ------------------------------------------------------------------------------ # Combined 2D Fit Figure # ------------------------------------------------------------------------------ @@ -768,12 +774,12 @@ def ar_max_low_p(T): ) # Collect handles/labels high_data_handles, high_data_labels = [], [] -high_fit_handles, high_fit_labels = [], [] +high_fit_handles, high_fit_labels = [], [] -low_fit_handles, low_fit_labels = [], [] # no low_data collected for legend +low_fit_handles, low_fit_labels = [], [] # no low_data collected for legend tmap_high_handles, tmap_high_labels = [], [] -tmap_low_handles, tmap_low_labels = [], [] +tmap_low_handles, tmap_low_labels = [], [] for i, T in enumerate(TEMPERATURES_K): df = data_by_temp.get(T) @@ -785,7 +791,7 @@ def ar_max_low_p(T): color_T = color_for_T(T, i) # ---- Low branch ---- - idx_low = AR <0.5 + idx_low = AR < 0.5 if np.any(idx_low): P_lo, AR_lo = P[idx_low], AR[idx_low] fit_lo = atom_ratio_eq_lower_func(T, P_lo) @@ -798,9 +804,11 @@ def ar_max_low_p(T): Pmax = np.max(P_lo) if Pmax > Pmin: Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) - ln_lo, = plt.plot(Ps, atom_ratio_eq_lower_func(T, Ps), "--", color=color_T) + (ln_lo,) = plt.plot( + Ps, atom_ratio_eq_lower_func(T, Ps), "--", color=color_T + ) else: - ln_lo, = plt.plot(P_lo, fit_lo, "--", color=color_T) + (ln_lo,) = plt.plot(P_lo, fit_lo, "--", color=color_T) low_fit_handles.append(ln_lo) low_fit_labels.append(f"{T} K Low P Fit RMSE {rmse(AR_lo, fit_lo):.3f}") @@ -823,9 +831,11 @@ def ar_max_low_p(T): Pmax = np.max(P_hi) if Pmax > Pmin: Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) - ln_hi, = plt.plot(Ps, atom_ratio_eq_upper_func(T, Ps), "-", color=color_T) + (ln_hi,) = plt.plot( + Ps, atom_ratio_eq_upper_func(T, Ps), "-", color=color_T + ) else: - ln_hi, = plt.plot(P_hi, fit_hi, "-", color=color_T) + (ln_hi,) = plt.plot(P_hi, fit_hi, "-", color=color_T) high_fit_handles.append(ln_hi) high_fit_labels.append(f"{T} K High P Fit RMSE {rmse(AR_hi, fit_hi):.3f}") @@ -1161,7 +1171,10 @@ def overlay_tmap_split(df): err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan h = plt.scatter(P_pred, AF_pred, s=70, marker=marker, color="k") tmap_high_handles.append(h) - tmap_high_labels.append(f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)") + tmap_high_labels.append( + f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)" + ) + for dfp in tmap_low.values(): overlay_tmap_split(dfp) @@ -1643,25 +1656,29 @@ def compute_mape(ar_t, p_t, ar_e, p_e): # -------------------- Legend assembly (single column, ordered groups) -------------------- combined_handles = [] -combined_labels = [] +combined_labels = [] # 1) High Pressure: Data, then Fit for h, l in zip(high_data_handles, high_data_labels): - combined_handles.append(h); combined_labels.append(l) + combined_handles.append(h) + combined_labels.append(l) for h, l in zip(high_fit_handles, high_fit_labels): combined_handles.append(h); combined_labels.append(l) # 2) TMAP8 High for h, l in zip(tmap_high_handles, tmap_high_labels): - combined_handles.append(h); combined_labels.append(l) + combined_handles.append(h) + combined_labels.append(l) # 3) Low Pressure: Fit only (no Low Data legend) for h, l in zip(low_fit_handles, low_fit_labels): - combined_handles.append(h); combined_labels.append(l) + combined_handles.append(h) + combined_labels.append(l) # 4) TMAP8 Low for h, l in zip(tmap_low_handles, tmap_low_labels): - combined_handles.append(h); combined_labels.append(l) + combined_handles.append(h) + combined_labels.append(l) # Reserve a bit of margin on the right side for the outside legend plt.subplots_adjust(right=0.78) @@ -1670,8 +1687,8 @@ def compute_mape(ar_t, p_t, ar_e, p_e): combined_handles, combined_labels, ncols=1, - loc="center left", # anchor the center-left of the legend... - bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y + loc="center left", # anchor the center-left of the legend... + bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y fontsize=8, frameon=True, borderaxespad=0.0, # reduce extra padding between axes and legend From dd222da4ab09b0598ab76ad26920d6d6803fe999 Mon Sep 17 00:00:00 2001 From: Anthony-Bowers08 Date: Tue, 24 Mar 2026 06:33:47 -0600 Subject: [PATCH 15/34] Apply suggestions from code review Co-authored-by: Pierre-Clement Simon --- .../ADMatInterfaceReactionYHxPCT.md | 3 +++ .../ADMatInterfaceReactionYHxPCT.h | 1 - .../ADMatInterfaceReactionYHxPCT.C | 18 ------------------ 3 files changed, 3 insertions(+), 19 deletions(-) diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index a39eaa164..8236c350d 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -123,6 +123,9 @@ f_{at}(T,P) = 0.5-\left[0.001+\exp(-89.75 + 0.0975 T + (1.20 - 4.41 \times 10^{- \end{equation} >>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) +The [!param](/InterfaceKernels/ADMatInterfaceReactionYHxPCT/silence_warnings) option can be used to dictate how TMAP8 reacts when the pressure gets out of bounds. +If `silence_warnings = false`, which is the default behavior, then TMAP8 will print a warning stating that the pressure and temperature are outside the bounds of the atomic fraction correlation. +If `silence_warnings = true`, then TMAP8 will let the simulation continue without issuing any warnings. ## Test diff --git a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h index cd7b994a4..93cdfcf29 100644 --- a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h +++ b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h @@ -21,7 +21,6 @@ * (1962) 838–5. * The fits are from Matthews et al., Metal Hydride Simulations Using SWIFT, LANL technical report * LA-UR-21-27538, 2021. - */ class ADMatInterfaceReactionYHxPCT : public ADInterfaceKernel diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index fa3b41c4d..5fef6acb7 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -68,7 +68,6 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) 9.70e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); // define atomic fraction variable -<<<<<<< HEAD ADReal atomic_fraction = 0.0; // define atomic ratio maximum fit variable for the low and high pressure region, respectively @@ -78,20 +77,12 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) ADReal Ar_Min_HP_fit = -1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) + 2.55e-3 * _neighbor_temperature[_qp] - 5.61e-01; -<<<<<<< HEAD // return warning if the PCT curves is used out of bounds (pressure in Pa) if (((neighbor_pressure < 1e2) || (neighbor_pressure > 2.e5))) -======= - // define atomic fraction variable - ADReal atomic_fraction = 0.0; - -if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) ->>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) ======= ADReal atomic_fraction = 0.0; if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) ->>>>>>> 6de057a7 (Appling patches to python and C files) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", neighbor_pressure, "Pa and temperature ", @@ -99,8 +90,6 @@ if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1 "K are outside the bounds of the atomic fraction correlation. See " "documentation for YHxPCT material.")); -<<<<<<< HEAD -<<<<<<< HEAD // Calculate the atomic fraction based on the PCT curve if (neighbor_pressure / limit_pressure > 1.15) { @@ -127,10 +116,7 @@ if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1 (1.06e01 - 4.35e-03 * _neighbor_temperature[_qp]) * log(neighbor_pressure / (tolerance * limit_pressure)); } -======= -======= ->>>>>>> 6de057a7 (Appling patches to python and C files) if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) { // High pressure region, near limit @@ -160,11 +146,7 @@ if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1 -1); } -<<<<<<< HEAD ->>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) -======= ->>>>>>> 6de057a7 (Appling patches to python and C files) // Convert to concentration auto _surface_equilibrium_concentration = atomic_fraction * _density[_qp]; From 44ce762c6888bf849ea99c5aafe2088b38ccf8e3 Mon Sep 17 00:00:00 2001 From: Bowers Date: Wed, 1 Apr 2026 10:17:22 -0600 Subject: [PATCH 16/34] Improvement to low pressure fit and corrections to python file --- .../ADMatInterfaceReactionYHxPCT.md | 46 +- .../figures/comparison_YHx_PCT.py | 781 ++++++++++++++++- .../ADMatInterfaceReactionYHxPCT.C | 19 +- .../comparison_YHx_PCT.py | 789 ++++++++++++++---- .../gold/YHx_PCT_T1173_P1e4_out.csv | 103 +++ .../gold/YHx_PCT_T1173_P5e4_out.csv | 203 +++++ .../gold/YHx_PCT_T1273_P1e3_out.csv | 225 +++++ .../gold/YHx_PCT_T1273_P3e2_out.csv | 189 ++++- .../gold/YHx_PCT_T1473_P3e3_out.csv | 203 +++++ .../gold/YHx_PCT_T1573_P5e3_out.csv | 187 +++++ .../gold/YHx_PCT_T1573_P6e2_out.csv | 203 +++++ .../gold/YHx_PCT_out.csv | 226 +++++ 12 files changed, 3014 insertions(+), 160 deletions(-) mode change 120000 => 100644 doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index 8236c350d..8bbd0186d 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -114,14 +114,50 @@ The ${f_{max,LP}(T)}$ and ${f_{min,HP}(T)}$ are quadratic fits that were verifie caption=Boundary of atomic ratio fit vs. PCT data from [!cite](Lundin_1962). ======= In the high pressure region, the atomic fraction $f_{at}$ is determined as [!citep](Matthews2021SWIFT): -\begin{equation} +\begin{equation}\label{eq:atomic_fraction} f_{at}(T,P) = 2-\left[1+\exp(21.6 -0.0225 T + (-0.0445 + 7.18 \times 10^{-4} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1}, \end{equation} +<<<<<<< HEAD where $P$ is the hydrogen partial pressure in Pa. While in the low pressure region, the atomic fraction $f_{at}$ is determined as: +======= +where $P$ is the hydrogen partial pressure in Pa. +While in the low pressure region, the atomic fraction $f_{at}$ is determined as: +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) \begin{equation} -f_{at}(T,P) = 0.5-\left[0.001+\exp(-89.75 + 0.0975 T + (1.20 - 4.41 \times 10^{-3} T) (\log\left(P_{lim}(T) - P\right)))\right]^{-1}, +f_{at}(T,P) = Ar_{max,LP}(T)-10\left[0.001+\exp(-50.0 + 0.0573 T + (0.830 - 2.69 \times 10^{-3} T) (\log\left(P_{lim}(T) - P\right)))\right]^{-1}, \end{equation} +<<<<<<< HEAD >>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) +======= + +Both fits are plotted in [YHx_PCT_fit_2D]. +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) + +Equation [eq:atomic_fraction] is valid for: +\begin{equation} \label{eq:bounds} +0.011 < P [Pa] < 1.e06 +\end{equation} + +The ${Ar_{max,LP}(T)}$ represents maximum atomic ratio per temperature in the low pressure region and is written as: +\begin{equation}\label{eq:Ar_MAX_LP} +Ar_{max,LP}(T) = 1.01 \times 10^{-6} T^2 -2.55 \times 10^{-3} T + 2.156, +\end{equation} + +Equation [eq:Ar_MAX_LP] is valid for: +\begin{equation} \label{eq:Ar_MAX_LP_bounds} +1173 < T [K] < 1573 +\end{equation} + +The ${Ar_{max,LP}(T)}$ is verified by plotting the fit against the PCT data shown in the figure below. + +!media comparison_YHx_PCT.py + image_name=YHx_PCT_Data_Vs_ArMaxFit.png + style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto + id=YHx_PCT_Data_Vs_ArMaxFit + caption=Maximum atomic ratio fit vs. PCT data from [!cite](Lundin_1962). + + + The [!param](/InterfaceKernels/ADMatInterfaceReactionYHxPCT/silence_warnings) option can be used to dictate how TMAP8 reacts when the pressure gets out of bounds. If `silence_warnings = false`, which is the default behavior, then TMAP8 will print a warning stating that the pressure and temperature are outside the bounds of the atomic fraction correlation. @@ -137,6 +173,7 @@ To model the interface, the input file employs the [InterfaceDiffusion.md] objec \frac{d C_s}{dt} = 0 = K (f_{at}(T,P) \rho - C_s), \end{equation} +<<<<<<< HEAD <<<<<<< HEAD The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1273.15 K, $3 \times 10^{3}$ Pa), @@ -183,6 +220,11 @@ The [PCT_all_temperatures_experimental_vs_TMAP8_YHx] shows the PCT fit against t ======= The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa). While the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa). >>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) +======= +The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa), +and the results for the the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa) +are all shown in [YHx_PCT_fit_2D] and show good agreement with [eq:atomic_fraction]. +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) ## Example Input File Syntax diff --git a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py deleted file mode 120000 index b8e9980ae..000000000 --- a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py +++ /dev/null @@ -1 +0,0 @@ -../../../../../test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py \ No newline at end of file diff --git a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py new file mode 100644 index 000000000..82ed38e84 --- /dev/null +++ b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py @@ -0,0 +1,780 @@ +# Import Required Libraries +# Import the necessary libraries, including pandas. + +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd +from mpl_toolkits.mplot3d import Axes3D +import os + +# Changes working directory to script directory (for consistent MooseDocs usage) +script_folder = os.path.dirname(__file__) +os.chdir(script_folder) + +# ============================================================================= # +# General parameters +mmHg_to_Pa = 133.322 # 1 mmHg = 133.322 Pa +C_to_K = 273.15 # 0 C = 273.15 K +temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C +temperature_list = [x + 273.15 for x in temperature_list] # K + +# ============================================================================ # +# Extract data from experiments +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + folderPath = "../../../../../test/tests/yttrium_hydrogen_system/" +else: # if in test folder + folderPath = "" +folderNameExpData = "PCT_data" +list_expData = [] +for temperature in temperature_list: + # Read the CSV file into a DataFrame + expData = pd.read_csv( + folderPath + folderNameExpData + "/" + str(int(temperature - C_to_K)) + ".csv" + ) + # Update units from mm HG to Pa + expData["Partial Pressure (Pa)"] = expData["Partial Pressure (mm Hg)"] * mmHg_to_Pa + # Delete column with pressure in mm Hg + expData = expData.drop(columns=["Partial Pressure (mm Hg)"]) + # Add a column for temperature + expData["Temperature (K)"] = temperature + # Organize by increasing order of atom ratio + expData = expData.sort_values(by="Atom Ratio (-)") + print(expData) + list_expData.append(expData) + +# ============================================================================ # +# Identify plateau region + + +# Method to calculate the numerical derivative +def calculate_derivative(expData, x_col, y_col): + x = expData.iloc[:, x_col] + y = expData.iloc[:, y_col] + dy_dx = np.gradient(y, x) + return dy_dx + + +# List to store plateau positions for each temperature +plateau_positions = {} + +# Loop through each temperature and calculate the derivative +for i, temperature in enumerate(temperature_list): + x_col = 0 # atom ratio + y_col = 1 # pressure + dy_dx = calculate_derivative(list_expData[i], x_col, y_col) # derivative + dy_dx_y = dy_dx / list_expData[i].iloc[:, y_col] + + # Identify the range of derivatives that correspond to the plateau region + plateau_threshold = 1 # Define a threshold for the plateau region + plateau_edges = np.where(dy_dx_y < plateau_threshold)[0] + + # Find the start and end indices of the plateau region + if len(plateau_edges) > 0: + start_index = plateau_edges[0] + end_index = plateau_edges[-1] + else: + start_index = end_index = None + + # Store the plateau edges + plateau_positions[temperature] = { + "start_index": int(start_index) if start_index is not None else None, + "start": ( + list_expData[i].iloc[start_index, [x_col, y_col]] + if start_index is not None + else None + ), + "end_index": int(end_index) if end_index is not None else None, + "end": ( + list_expData[i].iloc[end_index, [x_col, y_col]] + if end_index is not None + else None + ), + } + +# ============================================================================ # +# Fit the plateau pressure as a function of temperature + +# Calculate the average pressure on the plateau for each temperature +average_plateau_pressures = [ + ( + list_expData[i] + .iloc[ + plateau_positions[temperature]["start_index"] : plateau_positions[ + temperature + ]["end_index"] + + 1, + 1, + ] + .mean() + if plateau_positions[temperature]["start_index"] is not None + and plateau_positions[temperature]["end_index"] is not None + else None + ) + for i, temperature in enumerate(temperature_list) +] + + +# Define fitting function +def p0_lim_func(temperature): + return np.exp( + -26.1 + + 3.88 * 10 ** (-2) * np.array(temperature) + - 9.7 * 10 ** (-6) * np.square(temperature) + ) + + +p0_lim = p0_lim_func(temperature_list) + +# Plot the fit along with the data from the plateau pressure as a function of temperature +# Extract the plateau pressures for each temperature +plateau_pressures = average_plateau_pressures +# Filter out None values +filtered_temperatures = [ + temperature + for temperature, pressure in zip(temperature_list, plateau_pressures) + if pressure is not None +] +filtered_pressures = [ + pressure for pressure in plateau_pressures if pressure is not None +] + +# ============================================================================ # +# Plot the fit and the plateau pressures +fig = plt.figure(figsize=(5, 5)) +plt.plot(temperature_list, p0_lim, label="Fit", linestyle="--") +plt.scatter( + filtered_temperatures, filtered_pressures, color="red", label="Plateau Pressures" +) +plt.xlabel("Temperature (K)") +plt.ylabel("Pressure (Pa)") +plt.yscale("log") +plt.legend() +plt.grid(True) +plt.tight_layout() +plt.savefig("YHx_PCT_plateau_pressure_fit.png", bbox_inches="tight", dpi=300) +plt.close(fig) + + +# ============================================================================ # +# Fit the high pressures as a function of temperature +def atom_ratio_eq_upper_func(temperature, pressure): + return 2 - ( + 1 + + np.exp( + 21.6 + - 0.0225 * temperature + + (-0.0445 + 7.18 * 10 ** (-4) * temperature) + * (np.log(pressure - p0_lim_func(temperature))) + ) + ) ** (-1) + + +# Create a meshgrid for the fit surface +pressure_range = np.linspace( + (min(list_expData[0].iloc[:, 1])), (max(list_expData[0].iloc[:, 1])), 100 +) +temperature_range = np.linspace(min(temperature_list), max(temperature_list), 100) +pressure_mesh, temperature_mesh = np.meshgrid(pressure_range, temperature_range) + +atom_ratio_eq_upper = atom_ratio_eq_upper_func(temperature_range, pressure_range) + +# ============================================================================ # +# Compare simulation data against model +# Read simulation data +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../../test/tests/yttrium_hydrogen_system/gold/" +else: # if in test folder + csv_folder = "./gold/" + +#High pressure files +TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") +TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") +TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") +TMAP8_prediction_T1173_P5e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P5e4_out.csv") + +TMAP8_prediction_T1273_P3e3_temperature = TMAP8_prediction_T1273_P3e3[ + "temperature" +].iat[-1] +TMAP8_prediction_T1273_P3e3_pressure = TMAP8_prediction_T1273_P3e3[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1273_P3e3_atomic_fraction = TMAP8_prediction_T1273_P3e3[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1273_P3e3_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1273_P3e3_temperature, TMAP8_prediction_T1273_P3e3_pressure +) + +TMAP8_prediction_T1173_P1e3_temperature = TMAP8_prediction_T1173_P1e3[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P1e3_pressure = TMAP8_prediction_T1173_P1e3[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P1e3_atomic_fraction = TMAP8_prediction_T1173_P1e3[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P1e3_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P1e3_temperature, TMAP8_prediction_T1173_P1e3_pressure +) + +TMAP8_prediction_T1173_P1e4_temperature = TMAP8_prediction_T1173_P1e4[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P1e4_pressure = TMAP8_prediction_T1173_P1e4[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P1e4_atomic_fraction = TMAP8_prediction_T1173_P1e4[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P1e4_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P1e4_temperature, TMAP8_prediction_T1173_P1e4_pressure +) + +TMAP8_prediction_T1173_P5e4_temperature = TMAP8_prediction_T1173_P5e4[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P5e4_pressure = TMAP8_prediction_T1173_P5e4[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P5e4_atomic_fraction = TMAP8_prediction_T1173_P5e4[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P5e4_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P5e4_temperature, TMAP8_prediction_T1173_P5e4_pressure +) + + + +# Low-pressure fit +def atom_ratio_eq_lower_func(T, P): + p0 = p0_lim_func(T) + arg = np.maximum(p0 - P, 1e-12) + with np.errstate(divide="ignore", invalid="ignore"): + return (1.01e-6 * np.square(T) -2.55e-3 * T + 2.156) - 10*( + 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) + ) ** (-1) + + +# Read low-pressure TMAP8 outputs and compute analytical low-fit values +low_files = { + "YHx_PCT_T1573_P5e3_out.csv", + "YHx_PCT_T1473_P3e3_out.csv", + "YHx_PCT_T1273_P3e2_out.csv", + "YHx_PCT_T1573_P6e2_out.csv", +} + +low_predictions = [] # store tuples for plotting later + +for fname in low_files: + df = pd.read_csv(csv_folder + fname) + + T = df["temperature"].iat[-1] + P = df["pressure_H2_enclosure_1_at_interface"].iat[-1] + xH = df["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] + + xH_model_low = atom_ratio_eq_lower_func(T, P) + + low_predictions.append({ + "file": fname, + "T": T, + "P": P, + "xH": xH, + "xH_model": xH_model_low, + "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), + }) + +# ============================================================================ # +# Colors (consistent palette by temperature) +TEMP_COLOR_MAP = { + 1173: "#1f77b4", # blue + 1273: "#ff7f0e", # orange + 1373: "#2ca02c", # green + 1473: "#d62728", # red + 1573: "#9467bd", # purple +} +def color_for_T(T, idx): + Ti = int(T) + if Ti in TEMP_COLOR_MAP: + return TEMP_COLOR_MAP[Ti] + palette = plt.cm.tab20 + return palette(idx % 20) + +# ============================================================================ # +# Plot the experimental data, the fit, and the TMAP8 results on a 3D plot +fig = plt.figure(figsize=(12, 8)) +ax = fig.add_subplot(111, projection="3d") + +# Plot all the data points (colored by temperature) +for i, expData in enumerate(list_expData): + T = expData["Temperature (K)"].iloc[0] + color_T = color_for_T(T, i) + ax.scatter( + expData["Partial Pressure (Pa)"], + expData["Temperature (K)"], + expData["Atom Ratio (-)"], + label=f'{T} K', + color=color_T, + s=16, + ) + +# Initialize atom_ratio_mesh with the correct dimensions (High Pressure) +atom_ratio_eq_upper_mesh = np.zeros_like(pressure_mesh) + +# Create a surface for the fit (High Pressure) +for i, pressure in enumerate(pressure_range): + for j, temperature in enumerate(temperature_range): + atom_ratio_eq_upper_mesh[j, i] = ( + atom_ratio_eq_upper_func(temperature, pressure) + if pressure > p0_lim_func(temperature) + else 0 + ) + +# Initialize atom_ratio_mesh with the correct dimensions (Low Pressure) +atom_ratio_eq_lower_mesh = np.zeros_like(pressure_mesh) + +# Create a surface for the fit (Low Pressure) +for i, pressure in enumerate(pressure_range): + for j, temperature in enumerate(temperature_range): + if pressure <= p0_lim_func(temperature): + atom_ratio_eq_lower_mesh[j, i] = ( + atom_ratio_eq_lower_func(temperature, pressure) + if pressure < p0_lim_func(temperature) + else 0 + ) + +# Plot the fit surface (High Pressure) +ax.plot_surface( + pressure_mesh, temperature_mesh, atom_ratio_eq_upper_mesh, color="blue", alpha=0.3 +) +# Plot the fit surface (Low Pressure) +ax.plot_surface( + pressure_mesh, temperature_mesh, atom_ratio_eq_lower_mesh, color="green", alpha=0.3 +) + +ax.set_xlabel("Partial Pressure (Pa)") +ax.set_ylabel("Temperature (K)") +ax.set_zlabel("Atom Ratio (-)") +ax.set_title( + "3D Plot of Partial Pressure, Temperature, and Atom Ratio with Fit Surface" +) +ax.set_zlim(0, 2) +ax.legend(loc="upper center", ncols=5) +plt.tight_layout() +ax.set_box_aspect(None, zoom=0.95) +plt.savefig("YHx_PCT_fit_3D.png", bbox_inches="tight", dpi=300) +plt.close(fig) + +# Initialize a dictionary to store RMSE values for each temperature +RMSE_values_high = {} # (High pressure) +RMSE_values_low = {} # (Low pressure) + +# Plot the data points and the fit function for each temperature +fig = plt.figure(figsize=(12, 6)) + +print("temperature_list", temperature_list) + +# -------------------- Legend collections -------------------- +high_data_handles, high_data_labels = [], [] +high_fit_handles, high_fit_labels = [], [] +low_fit_handles, low_fit_labels = [], [] +tmap_high_handles, tmap_high_labels = [], [] +tmap_low_handles, tmap_low_labels = [], [] + +for i, temperature in enumerate(temperature_list): + # Extract the data points for the current temperature + expData = list_expData[i] + pressures = expData["Partial Pressure (Pa)"] + atom_ratios = expData["Atom Ratio (-)"] + + # color by temperature + color_T = color_for_T(temperature, i) + + index_limit = plateau_positions[temperature]["end_index"] + if index_limit is not None: + # Select only the values that are above the transition region + pressures_upper = pressures[index_limit:] + atom_ratios_upper = atom_ratios[index_limit:] + + # Calculate the fit values using the function + fit_values_upper = atom_ratio_eq_upper_func(temperature, pressures_upper) + + # remove nan values from fit_values_upper and the corresponding index from atom_ratios_upper and pressures_upper + index_not_nan = ~np.isnan(fit_values_upper) + fit_values_upper = fit_values_upper[index_not_nan] + atom_ratios_upper = atom_ratios_upper[index_not_nan] + pressures_upper = pressures_upper[index_not_nan] + + # Calculate the RMSE for the current temperature (high) + RMSE = np.sqrt( + np.mean((np.array(atom_ratios_upper) - np.array(fit_values_upper)) ** 2) + ) + RMSE_values_high[temperature] = RMSE + + # Plot the data points + sc_hi = plt.scatter( + pressures_upper, + atom_ratios_upper, + color=color_T, + s=16, + ) + high_data_handles.append(sc_hi) + high_data_labels.append(f"{temperature} K Data") + + # Plot the fit function + (ln_hi,) =plt.plot( + pressures_upper, + fit_values_upper, + color=color_T, + linestyle="-", + ) + high_fit_handles.append(ln_hi) + high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") + + + def ar_max_low_p(T): + """ + Temperature-dependent maximum atom ratio for the low-pressure branch: + Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 + """ + T = float(T) + return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + + # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) + Ar_Max_Low_P_T = ar_max_low_p(temperature) + + # Ensure we have arrays + pressures_arr = np.asarray(pressures, dtype=float) + atom_ratios_arr = np.asarray(atom_ratios, dtype=float) + + # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) + mask = atom_ratios_arr <= Ar_Max_Low_P_T + low_p_index = np.where(mask)[0][-1] if np.any(mask) else None + + # plot the lower-pressure fit and data below the plateau with RMSE + if low_p_index is not None: + # Values at and below the threshold index (include low_p_index to capture edge) + pressures_lower = pressures_arr[: low_p_index + 1] + atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] + + # Compute the lower-fit values + fit_values_lower = atom_ratio_eq_lower_func(temperature, pressures_lower) + + # Remove NaNs (domain or numerical issues) + index_not_nan_low = ~np.isnan(fit_values_lower) + fit_values_lower = fit_values_lower[index_not_nan_low] + atom_ratios_lower = atom_ratios_lower[index_not_nan_low] + pressures_lower = pressures_lower[index_not_nan_low] + + # Calculate the RMSE for the current temperature (low) + RMSE = np.sqrt( + np.mean((np.array(atom_ratios_lower) - np.array(fit_values_lower)) ** 2) + ) + RMSE_values_low[temperature] = RMSE + + # Plot the lower data -- keep plotted, but do NOT include in legend + plt.scatter( + pressures_lower, + atom_ratios_lower, + color=color_T, + s=16 + ) + + # Plot the lower fit -- dashed style + color and collect handle + (ln_lo,) = plt.plot( + pressures_lower, + fit_values_lower, + color=color_T, + linestyle="--", + label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + ) + + # Include RMSE in low fit legend ordering + low_fit_handles.append(ln_lo) + low_fit_labels.append( + f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + ) +# plot the TMAP8 predictions +error = ( + abs( + TMAP8_prediction_T1273_P3e3_atomic_fraction + - analytical_equation_T1273_P3e3_atomic_fraction + ) + / analytical_equation_T1273_P3e3_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1273_P3e3_pressure, + TMAP8_prediction_T1273_P3e3_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P1e3_atomic_fraction + - analytical_equation_T1173_P1e3_atomic_fraction + ) + / analytical_equation_T1173_P1e3_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P1e3_pressure, + TMAP8_prediction_T1173_P1e3_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P1e4_atomic_fraction + - analytical_equation_T1173_P1e4_atomic_fraction + ) + / analytical_equation_T1173_P1e4_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P1e4_pressure, + TMAP8_prediction_T1173_P1e4_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P5e4_atomic_fraction + - analytical_equation_T1173_P5e4_atomic_fraction + ) + / analytical_equation_T1173_P5e4_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P5e4_pressure, + TMAP8_prediction_T1173_P5e4_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +#plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles +for item in low_predictions: + T = item["T"] + P = item["P"] + xH = item["xH"] + err = item["error_pct"] + + label_txt = ( + f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" + if np.isfinite(err) else + f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + ) + h = plt.scatter(P, xH, marker="*", color="k", s=90) + tmap_low_handles.append(h) + tmap_low_labels.append(label_txt) + +plt.xlabel("Partial Pressure (Pa)") +plt.ylabel("Atom Ratio (-)") +plt.xscale("log") +plt.grid(True) +plt.tight_layout() + +# -------------------- Legend assembly (single column, ordered groups) -------------------- +combined_handles = [] +combined_labels = [] + +# 1) High Pressure: Data, then Fit +for h, l in zip(high_data_handles, high_data_labels): + combined_handles.append(h) + combined_labels.append(l) +for h, l in zip(high_fit_handles, high_fit_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 2) TMAP8 High +for h, l in zip(tmap_high_handles, tmap_high_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 3) Low Pressure: Fit only (no Low Data legend) +for h, l in zip(low_fit_handles, low_fit_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 4) TMAP8 Low +for h, l in zip(tmap_low_handles, tmap_low_labels): + combined_handles.append(h) + combined_labels.append(l) + +# Reserve a bit of margin on the right side for the outside legend +plt.subplots_adjust(right=0.78) + +legend = plt.legend( + combined_handles, + combined_labels, + ncols=1, + loc="center left", # anchor the center-left of the legend... + bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y + fontsize=8, + frameon=True, + borderaxespad=0.0, # reduce extra padding between axes and legend +) + + +plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) +plt.close(fig) + +# print the High RMSE values for each temperature +print("temperatures (K) and RMSE High values: ", RMSE_values_high) + +# print the average RMSE value +average_rmse = np.mean(list(RMSE_values_high.values())) +print(f"Average RMSE: {average_rmse:.2f}") + + +# print the Low RMSE values for each temperature +print("temperatures (K) and RMSE Low values: ", RMSE_values_low) + +# print the average RMSE value +average_rmse = np.mean(list(RMSE_values_low.values())) +print(f"Average RMSE: {average_rmse:.2f}") + + +# ------------------------------------------------------------------------------ +# Raw plot (experimental data only) +# ------------------------------------------------------------------------------ + +fig = plt.figure(figsize=(10, 6)) + +for i, expData in enumerate(list_expData): + # Get temperature and (optional) color mapping if available + T = expData["Temperature (K)"].iloc[0] + try: + color_T = color_for_T(T, i) # uses the temp-color palette if defined earlier + except NameError: + color_T = None # fallback: let Matplotlib choose default colors + + + # Scatter (Atom Ratio vs Partial Pressure) and connecting line + x = expData["Atom Ratio (-)"].values + y = expData["Partial Pressure (Pa)"].values + + plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) + plt.plot(x, y, color=color_T) + +plt.yscale("log") +plt.xlabel("Atom Ratio (-)") +plt.ylabel("Partial Pressure (Pa)") +plt.grid(True) +plt.legend() +plt.tight_layout() +plt.savefig("YHx_PCT_Data.png", dpi=300) +plt.close(fig) + + + + +# ------------------------------------------------------------------------------ +# Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line +# with two legends: temperature legend outside-top, ar-max fit legend inside +# ------------------------------------------------------------------------------ + +fig = plt.figure(figsize=(10, 6)) +ax = plt.gca() + +# If not already defined earlier in your script: +def ar_max_low_p(T): + """ + Temperature-dependent maximum atom ratio for the low-pressure branch: + Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 + """ + T = float(T) + return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + +# Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) +ar_line_x, ar_line_y, temp_order = [], [], [] + +# Collect temperature plot handles for the outside legend +temp_handles, temp_labels = [], [] + +for i, expData in enumerate(list_expData): + # Temperature and color + T = float(expData["Temperature (K)"].iloc[0]) + try: + color_T = color_for_T(T, i) # if defined earlier + except NameError: + color_T = None + + # Experimental curves: Atom Ratio vs Partial Pressure (lines only) + x = expData["Atom Ratio (-)"].values.astype(float) + y = expData["Partial Pressure (Pa)"].values.astype(float) + + # Plot experimental as solid lines (no scatter) + (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") + temp_handles.append(ln_temp) + temp_labels.append(f"{int(T)} K") + + # Build dashed line point for this temperature + ar_line_x.append(ar_max_low_p(T)) + ar_line_y.append(float(p0_lim_func(T))) # plateau pressure fit + temp_order.append(T) + +# Sort dashed line by temperature to ensure a clean curve +order = np.argsort(np.array(temp_order)) +ar_line_x = np.array(ar_line_x)[order] +ar_line_y = np.array(ar_line_y)[order] + +# Plot the dashed line (ar max vs plateau p0) +(ar_handle,) = ax.plot( + ar_line_x, + ar_line_y, + linestyle="--", + color="k", + linewidth=1.6, + label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", +) + +# Axes formatting +ax.set_yscale("log") +ax.set_xlabel("Atom Ratio (-)") +ax.set_ylabel("Partial Pressure (Pa)") +ax.grid(True) + +# -------------------- Legends -------------------- +# 1) Outside-top temperature legend (use fig.legend and leave margin at top) +ncols_temp = min(len(temp_handles), 5) # choose a sensible number of columns +legend_temp = fig.legend( + temp_handles, + temp_labels, + ncols=ncols_temp, + loc="upper center", + bbox_to_anchor=(0.5, 1.06), + fontsize=9, + frameon=True, +) + +# Make room at the top for the outside legend +plt.tight_layout(rect=[0, 0, 1, 0.94]) + +# 2) Inside axes legend for the dashed Ar_Max_Low_P fit +legend_ar = ax.legend( + handles=[ar_handle], + labels=["Fitted Maximum Atomic Ratio in the Low‑Pressure Regime"], + loc="best", + fontsize=9, + frameon=True, +) + +# Save +plt.savefig("YHx_PCT_Data_Vs_ArMaxFit.png", dpi=300, bbox_inches="tight") +plt.close(fig) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 5fef6acb7..70be87796 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -69,6 +69,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) // define atomic fraction variable ADReal atomic_fraction = 0.0; +<<<<<<< HEAD // define atomic ratio maximum fit variable for the low and high pressure region, respectively ADReal Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - @@ -77,6 +78,10 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) ADReal Ar_Min_HP_fit = -1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) + 2.55e-3 * _neighbor_temperature[_qp] - 5.61e-01; +======= + // define atomic ratio maximum fit variable for the low pressure region + ADReal Ar_Max_LP_fit = 0.0; +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) // return warning if the PCT curves is used out of bounds (pressure in Pa) if (((neighbor_pressure < 1e2) || (neighbor_pressure > 2.e5))) ======= @@ -119,12 +124,12 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) { - // High pressure region, near limit + // Low pressure region, max limit atomic_fraction = 0.5; } else if (neighbor_pressure > limit_pressure) { - // High pressure region (far enough from plateau) + // High pressure region atomic_fraction = 2. - pow(1. + exp(21.6 - 0.0225 * _neighbor_temperature[_qp] + (-0.0445 + 7.18e-4 * _neighbor_temperature[_qp]) * log(max(neighbor_pressure - limit_pressure, 1e-10))), @@ -133,15 +138,17 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) else if ((neighbor_pressure < limit_pressure) && (abs(neighbor_pressure - limit_pressure) < tolerance)) { - // Low pressure region, near limit + // High pressure region, min limit atomic_fraction = 1.0; } else if (neighbor_pressure < limit_pressure) { - // Low pressure region (far enough from plateau) + // Upper limit in the low pressure region + Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) -2.55e-3 * _neighbor_temperature[_qp] + 2.156; + // Low pressure region atomic_fraction = - 0.5 - pow(0.001 + exp(-8.97e01 + 9.75e-2 * _neighbor_temperature[_qp] + - (1.20 - 4.41e-3 * _neighbor_temperature[_qp]) * + Ar_Max_LP_fit - 10 * pow( 0.001 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + + (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * log(max(limit_pressure - neighbor_pressure, 1e-10))), -1); } diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index 1338ce1ca..db90b8029 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -1,9 +1,16 @@ +<<<<<<< HEAD import os +======= +# Import Required Libraries +# Import the necessary libraries, including pandas. + +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) import matplotlib.pyplot as plt import numpy as np import pandas as pd from mpl_toolkits.mplot3d import Axes3D import os +<<<<<<< HEAD from yhx_pct_metrics import ( atom_ratio_eq_upper_func, @@ -16,57 +23,259 @@ script_folder = os.path.dirname(__file__) import matplotlib.pyplot as plt from matplotlib.lines import Line2D +======= +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -# ------------------------------------------------------------------------------ -# Setup -# ------------------------------------------------------------------------------ -script_folder = os.path.dirname(os.path.abspath(__file__)) +# Changes working directory to script directory (for consistent MooseDocs usage) +script_folder = os.path.dirname(__file__) os.chdir(script_folder) -TEMPERATURES_C = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] -TEMPERATURES_K = [int(t + 273.15) for t in TEMPERATURES_C] +# ============================================================================= # +# General parameters +mmHg_to_Pa = 133.322 # 1 mmHg = 133.322 Pa +C_to_K = 273.15 # 0 C = 273.15 K +temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C +temperature_list = [x + 273.15 for x in temperature_list] # K -ATOM_RATIO_LOW = 0.65 -ATOM_RATIO_HIGH = 1.0 -FIG_DPI = 300 -N_SMOOTH = 400 +# ============================================================================ # +# Extract data from experiments +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + folderPath = "../../../../../test/tests/yttrium_hydrogen_system/" +else: # if in test folder + folderPath = "" +folderNameExpData = "PCT_data" +list_expData = [] +for temperature in temperature_list: + # Read the CSV file into a DataFrame + expData = pd.read_csv( + folderPath + folderNameExpData + "/" + str(int(temperature - C_to_K)) + ".csv" + ) + # Update units from mm HG to Pa + expData["Partial Pressure (Pa)"] = expData["Partial Pressure (mm Hg)"] * mmHg_to_Pa + # Delete column with pressure in mm Hg + expData = expData.drop(columns=["Partial Pressure (mm Hg)"]) + # Add a column for temperature + expData["Temperature (K)"] = temperature + # Organize by increasing order of atom ratio + expData = expData.sort_values(by="Atom Ratio (-)") + print(expData) + list_expData.append(expData) -MMHG_TO_PA = 133.322 +# ============================================================================ # +# Identify plateau region -COL_PRESSURE_EXP_LOG = "Partial Pressure" -COL_PRESSURE_PA = "Partial Pressure (Pa)" -COL_PRESSURE_MMHG = "Partial Pressure (mm Hg)" -COL_ATOM_RATIO = "Atom Ratio" -COL_TMAP_T = "temperature" -COL_TMAP_P = "pressure_H2_enclosure_1_at_interface" -COL_TMAP_AF = "atomic_fraction_H_enclosure_2_at_interface" -if "/tmap8/doc/" in script_folder.lower(): - root = "../../../../../test/tests/yttrium_hydrogen_system/" -else: - root = "" +# Method to calculate the numerical derivative +def calculate_derivative(expData, x_col, y_col): + x = expData.iloc[:, x_col] + y = expData.iloc[:, y_col] + dy_dx = np.gradient(y, x) + return dy_dx -exp_data_dir = os.path.join(root, "PCT_data") -gold_dir = os.path.join(root, "gold") -# ------------------------------------------------------------------------------ -# Models -# ------------------------------------------------------------------------------ +# List to store plateau positions for each temperature +plateau_positions = {} + +# Loop through each temperature and calculate the derivative +for i, temperature in enumerate(temperature_list): + x_col = 0 # atom ratio + y_col = 1 # pressure + dy_dx = calculate_derivative(list_expData[i], x_col, y_col) # derivative + dy_dx_y = dy_dx / list_expData[i].iloc[:, y_col] + + # Identify the range of derivatives that correspond to the plateau region + plateau_threshold = 1 # Define a threshold for the plateau region + plateau_edges = np.where(dy_dx_y < plateau_threshold)[0] + + # Find the start and end indices of the plateau region + if len(plateau_edges) > 0: + start_index = plateau_edges[0] + end_index = plateau_edges[-1] + else: + start_index = end_index = None + + # Store the plateau edges + plateau_positions[temperature] = { + "start_index": int(start_index) if start_index is not None else None, + "start": ( + list_expData[i].iloc[start_index, [x_col, y_col]] + if start_index is not None + else None + ), + "end_index": int(end_index) if end_index is not None else None, + "end": ( + list_expData[i].iloc[end_index, [x_col, y_col]] + if end_index is not None + else None + ), + } + +# ============================================================================ # +# Fit the plateau pressure as a function of temperature + +# Calculate the average pressure on the plateau for each temperature +average_plateau_pressures = [ + ( + list_expData[i] + .iloc[ + plateau_positions[temperature]["start_index"] : plateau_positions[ + temperature + ]["end_index"] + + 1, + 1, + ] + .mean() + if plateau_positions[temperature]["start_index"] is not None + and plateau_positions[temperature]["end_index"] is not None + else None + ) + for i, temperature in enumerate(temperature_list) +] + + +# Define fitting function +def p0_lim_func(temperature): + return np.exp( + -26.1 + + 3.88 * 10 ** (-2) * np.array(temperature) + - 9.7 * 10 ** (-6) * np.square(temperature) + ) + + +p0_lim = p0_lim_func(temperature_list) + +# Plot the fit along with the data from the plateau pressure as a function of temperature +# Extract the plateau pressures for each temperature +plateau_pressures = average_plateau_pressures +# Filter out None values +filtered_temperatures = [ + temperature + for temperature, pressure in zip(temperature_list, plateau_pressures) + if pressure is not None +] +filtered_pressures = [ + pressure for pressure in plateau_pressures if pressure is not None +] + +# ============================================================================ # +# Plot the fit and the plateau pressures +fig = plt.figure(figsize=(5, 5)) +plt.plot(temperature_list, p0_lim, label="Fit", linestyle="--") +plt.scatter( + filtered_temperatures, filtered_pressures, color="red", label="Plateau Pressures" +) +plt.xlabel("Temperature (K)") +plt.ylabel("Pressure (Pa)") +plt.yscale("log") +plt.legend() +plt.grid(True) +plt.tight_layout() +plt.savefig("YHx_PCT_plateau_pressure_fit.png", bbox_inches="tight", dpi=300) +plt.close(fig) + + +# ============================================================================ # +# Fit the high pressures as a function of temperature +def atom_ratio_eq_upper_func(temperature, pressure): + return 2 - ( + 1 + + np.exp( + 21.6 + - 0.0225 * temperature + + (-0.0445 + 7.18 * 10 ** (-4) * temperature) + * (np.log(pressure - p0_lim_func(temperature))) + ) + ) ** (-1) + + +# Create a meshgrid for the fit surface +pressure_range = np.linspace( + (min(list_expData[0].iloc[:, 1])), (max(list_expData[0].iloc[:, 1])), 100 +) +temperature_range = np.linspace(min(temperature_list), max(temperature_list), 100) +pressure_mesh, temperature_mesh = np.meshgrid(pressure_range, temperature_range) + +atom_ratio_eq_upper = atom_ratio_eq_upper_func(temperature_range, pressure_range) + +# ============================================================================ # +# Compare simulation data against model +# Read simulation data +if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder + csv_folder = "../../../../../test/tests/yttrium_hydrogen_system/gold/" +else: # if in test folder + csv_folder = "./gold/" + +#High pressure files +TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") +TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") +TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") +TMAP8_prediction_T1173_P5e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P5e4_out.csv") +TMAP8_prediction_T1273_P3e3_temperature = TMAP8_prediction_T1273_P3e3[ + "temperature" +].iat[-1] +TMAP8_prediction_T1273_P3e3_pressure = TMAP8_prediction_T1273_P3e3[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1273_P3e3_atomic_fraction = TMAP8_prediction_T1273_P3e3[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1273_P3e3_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1273_P3e3_temperature, TMAP8_prediction_T1273_P3e3_pressure +) -def p0_lim_func(T): - return np.exp(-26.1 + 3.88e-2 * T - 9.7e-6 * T**2) +TMAP8_prediction_T1173_P1e3_temperature = TMAP8_prediction_T1173_P1e3[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P1e3_pressure = TMAP8_prediction_T1173_P1e3[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P1e3_atomic_fraction = TMAP8_prediction_T1173_P1e3[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P1e3_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P1e3_temperature, TMAP8_prediction_T1173_P1e3_pressure +) +TMAP8_prediction_T1173_P1e4_temperature = TMAP8_prediction_T1173_P1e4[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P1e4_pressure = TMAP8_prediction_T1173_P1e4[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P1e4_atomic_fraction = TMAP8_prediction_T1173_P1e4[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P1e4_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P1e4_temperature, TMAP8_prediction_T1173_P1e4_pressure +) +TMAP8_prediction_T1173_P5e4_temperature = TMAP8_prediction_T1173_P5e4[ + "temperature" +].iat[-1] +TMAP8_prediction_T1173_P5e4_pressure = TMAP8_prediction_T1173_P5e4[ + "pressure_H2_enclosure_1_at_interface" +].iat[-1] +TMAP8_prediction_T1173_P5e4_atomic_fraction = TMAP8_prediction_T1173_P5e4[ + "atomic_fraction_H_enclosure_2_at_interface" +].iat[-1] +analytical_equation_T1173_P5e4_atomic_fraction = atom_ratio_eq_upper_func( + TMAP8_prediction_T1173_P5e4_temperature, TMAP8_prediction_T1173_P5e4_pressure +) + + + +# Low-pressure fit def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): - return 0.5 - ( - 0.001 + np.exp(-8.97e01 + 9.75e-2 * T + (1.20 - 4.41e-3 * T) * np.log(arg)) + return (1.01e-6 * np.square(T) -2.55e-3 * T + 2.156) - 10*( + 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) ) ** (-1) +<<<<<<< HEAD def atom_ratio_eq_upper_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(P - p0, 1e-12) @@ -236,6 +445,9 @@ def calculate_derivative(expData, x_col, y_col): # TMAP8 Data # ------------------------------------------------------------------------------ +======= +# Read low-pressure TMAP8 outputs and compute analytical low-fit values +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) low_files = { "YHx_PCT_T1573_P5e3_out.csv", "YHx_PCT_T1473_P3e3_out.csv", @@ -243,49 +455,43 @@ def calculate_derivative(expData, x_col, y_col): "YHx_PCT_T1573_P6e2_out.csv", } -high_files = { - "YHx_PCT_T1273_P3e3_out.csv", - "YHx_PCT_T1173_P1e3_out.csv", - "YHx_PCT_T1173_P1e4_out.csv", - "YHx_PCT_T1173_P5e4_out.csv", -} +low_predictions = [] # store tuples for plotting later -tmap_low, tmap_high = {}, {} +for fname in low_files: + df = pd.read_csv(csv_folder + fname) -for f in low_files: - path = os.path.join(gold_dir, f) - if os.path.exists(path): - try: - tmap_low[f] = pd.read_csv(path) - except Exception as e: - print(f"WARNING: could not read {path}: {e}") + T = df["temperature"].iat[-1] + P = df["pressure_H2_enclosure_1_at_interface"].iat[-1] + xH = df["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] -for f in high_files: - path = os.path.join(gold_dir, f) - if os.path.exists(path): - try: - tmap_high[f] = pd.read_csv(path) - except Exception as e: - print(f"WARNING: could not read {path}: {e}") + xH_model_low = atom_ratio_eq_lower_func(T, P) -# ------------------------------------------------------------------------------ + low_predictions.append({ + "file": fname, + "T": T, + "P": P, + "xH": xH, + "xH_model": xH_model_low, + "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), + }) + +# ============================================================================ # # Colors (consistent palette by temperature) -# ------------------------------------------------------------------------------ TEMP_COLOR_MAP = { - 1173: "#1f77b4", - 1273: "#ff7f0e", - 1373: "#2ca02c", - 1473: "#d62728", - 1573: "#9467bd", + 1173: "#1f77b4", # blue + 1273: "#ff7f0e", # orange + 1373: "#2ca02c", # green + 1473: "#d62728", # red + 1573: "#9467bd", # purple } - - def color_for_T(T, idx): - if int(T) in TEMP_COLOR_MAP: - return TEMP_COLOR_MAP[int(T)] + Ti = int(T) + if Ti in TEMP_COLOR_MAP: + return TEMP_COLOR_MAP[Ti] palette = plt.cm.tab20 return palette(idx % 20) +<<<<<<< HEAD # ------------------------------------------------------------------------------ # Combined 2D Fit Figure @@ -579,8 +785,12 @@ def color_for_T(T, idx): # ============================================================================ # # Plot the experimental data, the fit, and the TMAP8 results on a 3D plot >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +# ============================================================================ # +# Plot the experimental data, the fit, and the TMAP8 results on a 3D plot +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) fig = plt.figure(figsize=(12, 8)) -ax = plt.gca() +ax = fig.add_subplot(111, projection="3d") # Plot all the data points (colored by temperature) for i, expData in enumerate(list_expData): @@ -590,7 +800,11 @@ def color_for_T(T, idx): expData["Partial Pressure (Pa)"], expData["Temperature (K)"], expData["Atom Ratio (-)"], +<<<<<<< HEAD label=f"{T} K", +======= + label=f'{T} K', +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) color=color_T, s=16, ) @@ -616,8 +830,13 @@ def color_for_T(T, idx): if pressure <= p0_lim_func(temperature): atom_ratio_eq_lower_mesh[j, i] = ( atom_ratio_eq_lower_func(temperature, pressure) +<<<<<<< HEAD if pressure < p0_lim_func(temperature) else 0 +======= + if pressure < p0_lim_func(temperature) + else 0 +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) ) # Plot the fit surface (High Pressure) @@ -629,7 +848,11 @@ def color_for_T(T, idx): pressure_mesh, temperature_mesh, atom_ratio_eq_lower_mesh, color="green", alpha=0.3 ) +<<<<<<< HEAD ax.set_xlabel("Pressure (Pa)") +======= +ax.set_xlabel("Partial Pressure (Pa)") +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) ax.set_ylabel("Temperature (K)") ax.set_zlabel("Atom Ratio (-)") ax.set_title( @@ -650,6 +873,7 @@ def color_for_T(T, idx): fig = plt.figure(figsize=(12, 6)) print("temperature_list", temperature_list) +<<<<<<< HEAD # -------------------- Legend collections -------------------- high_data_handles, high_data_labels = [], [] high_fit_handles, high_fit_labels = [], [] @@ -773,71 +997,65 @@ def ar_max_low_p(T): label=f"{temperature} K Fit (RMSE: {RMSE:.2f})", ) # Collect handles/labels +======= + +# -------------------- Legend collections -------------------- +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) high_data_handles, high_data_labels = [], [] high_fit_handles, high_fit_labels = [], [] - -low_fit_handles, low_fit_labels = [], [] # no low_data collected for legend - +low_fit_handles, low_fit_labels = [], [] tmap_high_handles, tmap_high_labels = [], [] tmap_low_handles, tmap_low_labels = [], [] -for i, T in enumerate(TEMPERATURES_K): - df = data_by_temp.get(T) - if df is None: - continue +for i, temperature in enumerate(temperature_list): + # Extract the data points for the current temperature + expData = list_expData[i] + pressures = expData["Partial Pressure (Pa)"] + atom_ratios = expData["Atom Ratio (-)"] - P = df[COL_PRESSURE_PA].values.astype(float) - AR = df[COL_ATOM_RATIO].values.astype(float) - color_T = color_for_T(T, i) + # color by temperature + color_T = color_for_T(temperature, i) - # ---- Low branch ---- - idx_low = AR < 0.5 - if np.any(idx_low): - P_lo, AR_lo = P[idx_low], AR[idx_low] - fit_lo = atom_ratio_eq_lower_func(T, P_lo) - - # Plot low data (unlabeled to avoid legend duplication) - plt.scatter(P_lo, AR_lo, color=color_T, s=16) - - # Fit line with RMSE label - Pmin = max(np.min(P_lo), 1e-12) - Pmax = np.max(P_lo) - if Pmax > Pmin: - Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) - (ln_lo,) = plt.plot( - Ps, atom_ratio_eq_lower_func(T, Ps), "--", color=color_T - ) - else: - (ln_lo,) = plt.plot(P_lo, fit_lo, "--", color=color_T) - low_fit_handles.append(ln_lo) - low_fit_labels.append(f"{T} K Low P Fit RMSE {rmse(AR_lo, fit_lo):.3f}") - - # ---- High branch ---- - idx_hi = AR > ATOM_RATIO_HIGH - if np.any(idx_hi): - P_hi, AR_hi = P[idx_hi], AR[idx_hi] - fit_hi = atom_ratio_eq_upper_func(T, P_hi) - valid = np.isfinite(fit_hi) - P_hi, AR_hi, fit_hi = P_hi[valid], AR_hi[valid], fit_hi[valid] - - if len(fit_hi): - # High data (collect for legend) - sc_hi = plt.scatter(P_hi, AR_hi, color=color_T, s=16) - high_data_handles.append(sc_hi) - high_data_labels.append(f"{T} K Data") - - # High fit with RMSE - Pmin = max(np.min(P_hi), 1e-12) - Pmax = np.max(P_hi) - if Pmax > Pmin: - Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) - (ln_hi,) = plt.plot( - Ps, atom_ratio_eq_upper_func(T, Ps), "-", color=color_T - ) - else: - (ln_hi,) = plt.plot(P_hi, fit_hi, "-", color=color_T) - high_fit_handles.append(ln_hi) - high_fit_labels.append(f"{T} K High P Fit RMSE {rmse(AR_hi, fit_hi):.3f}") + index_limit = plateau_positions[temperature]["end_index"] + if index_limit is not None: + # Select only the values that are above the transition region + pressures_upper = pressures[index_limit:] + atom_ratios_upper = atom_ratios[index_limit:] + + # Calculate the fit values using the function + fit_values_upper = atom_ratio_eq_upper_func(temperature, pressures_upper) + + # remove nan values from fit_values_upper and the corresponding index from atom_ratios_upper and pressures_upper + index_not_nan = ~np.isnan(fit_values_upper) + fit_values_upper = fit_values_upper[index_not_nan] + atom_ratios_upper = atom_ratios_upper[index_not_nan] + pressures_upper = pressures_upper[index_not_nan] + + # Calculate the RMSE for the current temperature (high) + RMSE = np.sqrt( + np.mean((np.array(atom_ratios_upper) - np.array(fit_values_upper)) ** 2) + ) + RMSE_values_high[temperature] = RMSE + + # Plot the data points + sc_hi = plt.scatter( + pressures_upper, + atom_ratios_upper, + color=color_T, + s=16, + ) + high_data_handles.append(sc_hi) + high_data_labels.append(f"{temperature} K Data") + + # Plot the fit function + (ln_hi,) =plt.plot( + pressures_upper, + fit_values_upper, + color=color_T, + linestyle="-", + ) + high_fit_handles.append(ln_hi) + high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") # plot the TMAP8 predictions for point in prediction_points: @@ -1151,41 +1369,162 @@ def add_tmap_point(T, P, xH): tmap_low_labels.append(label_txt) >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -# ---- TMAP8 overlays: split into High vs Low ---- -def overlay_tmap_split(df): - T_pred = float(df[COL_TMAP_T].iat[-1]) - P_pred = float(df[COL_TMAP_P].iat[-1]) - AF_pred = float(df[COL_TMAP_AF].iat[-1]) - p0 = float(p0_lim_func(T_pred)) - - if P_pred < p0: - AF_model = float(atom_ratio_eq_lower_func(T_pred, np.array([P_pred]))[0]) - marker = "*" - err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan - h = plt.scatter(P_pred, AF_pred, s=70, marker=marker, color="k") - tmap_low_handles.append(h) - tmap_low_labels.append(f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)") - else: - AF_model = float(atom_ratio_eq_upper_func(T_pred, np.array([P_pred]))[0]) - marker = "x" - err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan - h = plt.scatter(P_pred, AF_pred, s=70, marker=marker, color="k") - tmap_high_handles.append(h) - tmap_high_labels.append( - f"{int(T_pred)} K, {P_pred:.2e} Pa (err {err_pct:.2f}%)" + def ar_max_low_p(T): + """ + Temperature-dependent maximum atom ratio for the low-pressure branch: + Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 + """ + T = float(T) + return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + + # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) + Ar_Max_Low_P_T = ar_max_low_p(temperature) + + # Ensure we have arrays + pressures_arr = np.asarray(pressures, dtype=float) + atom_ratios_arr = np.asarray(atom_ratios, dtype=float) + + # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) + mask = atom_ratios_arr <= Ar_Max_Low_P_T + low_p_index = np.where(mask)[0][-1] if np.any(mask) else None + + # plot the lower-pressure fit and data below the plateau with RMSE + if low_p_index is not None: + # Values at and below the threshold index (include low_p_index to capture edge) + pressures_lower = pressures_arr[: low_p_index + 1] + atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] + + # Compute the lower-fit values + fit_values_lower = atom_ratio_eq_lower_func(temperature, pressures_lower) + + # Remove NaNs (domain or numerical issues) + index_not_nan_low = ~np.isnan(fit_values_lower) + fit_values_lower = fit_values_lower[index_not_nan_low] + atom_ratios_lower = atom_ratios_lower[index_not_nan_low] + pressures_lower = pressures_lower[index_not_nan_low] + + # Calculate the RMSE for the current temperature (low) + RMSE = np.sqrt( + np.mean((np.array(atom_ratios_lower) - np.array(fit_values_lower)) ** 2) ) + RMSE_values_low[temperature] = RMSE + # Plot the lower data -- keep plotted, but do NOT include in legend + plt.scatter( + pressures_lower, + atom_ratios_lower, + color=color_T, + s=16 + ) -for dfp in tmap_low.values(): - overlay_tmap_split(dfp) -for dfp in tmap_high.values(): - overlay_tmap_split(dfp) + # Plot the lower fit -- dashed style + color and collect handle + (ln_lo,) = plt.plot( + pressures_lower, + fit_values_lower, + color=color_T, + linestyle="--", + label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + ) + + # Include RMSE in low fit legend ordering + low_fit_handles.append(ln_lo) + low_fit_labels.append( + f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + ) +# plot the TMAP8 predictions +error = ( + abs( + TMAP8_prediction_T1273_P3e3_atomic_fraction + - analytical_equation_T1273_P3e3_atomic_fraction + ) + / analytical_equation_T1273_P3e3_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1273_P3e3_pressure, + TMAP8_prediction_T1273_P3e3_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P1e3_atomic_fraction + - analytical_equation_T1173_P1e3_atomic_fraction + ) + / analytical_equation_T1173_P1e3_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P1e3_pressure, + TMAP8_prediction_T1173_P1e3_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P1e4_atomic_fraction + - analytical_equation_T1173_P1e4_atomic_fraction + ) + / analytical_equation_T1173_P1e4_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P1e4_pressure, + TMAP8_prediction_T1173_P1e4_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +error = ( + abs( + TMAP8_prediction_T1173_P5e4_atomic_fraction + - analytical_equation_T1173_P5e4_atomic_fraction + ) + / analytical_equation_T1173_P5e4_atomic_fraction + * 100 +) +h = plt.scatter( + TMAP8_prediction_T1173_P5e4_pressure, + TMAP8_prediction_T1173_P5e4_atomic_fraction, + marker="x", + color="k", + s=90, +) +tmap_high_handles.append(h) +tmap_high_labels.append(f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") + +#plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles +for item in low_predictions: + T = item["T"] + P = item["P"] + xH = item["xH"] + err = item["error_pct"] + + label_txt = ( + f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" + if np.isfinite(err) else + f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + ) + h = plt.scatter(P, xH, marker="*", color="k", s=90) + tmap_low_handles.append(h) + tmap_low_labels.append(label_txt) -plt.xscale("log") plt.xlabel("Partial Pressure (Pa)") plt.ylabel("Atom Ratio (-)") plt.xscale("log") <<<<<<< HEAD +<<<<<<< HEAD plt.text( 0.02, 0.98, @@ -1203,6 +1542,8 @@ def overlay_tmap_split(df): plt.ylabel("Pressure (Pa)") plt.yscale("log") >>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) +======= +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) plt.grid(True) plt.tight_layout() @@ -1257,6 +1598,7 @@ def overlay_tmap_split(df): borderaxespad=0.0, # reduce extra padding between axes and legend ) +<<<<<<< HEAD plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) plt.close(fig) @@ -1699,8 +2041,155 @@ def compute_mape(ar_t, p_t, ar_e, p_e): legend._legend_box.align = "left" except Exception: pass +======= +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) + +plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) +plt.close(fig) + +# print the High RMSE values for each temperature +print("temperatures (K) and RMSE High values: ", RMSE_values_high) + +# print the average RMSE value +average_rmse = np.mean(list(RMSE_values_high.values())) +print(f"Average RMSE: {average_rmse:.2f}") + + +# print the Low RMSE values for each temperature +print("temperatures (K) and RMSE Low values: ", RMSE_values_low) + +# print the average RMSE value +average_rmse = np.mean(list(RMSE_values_low.values())) +print(f"Average RMSE: {average_rmse:.2f}") + + +# ------------------------------------------------------------------------------ +# Raw plot (experimental data only) +# ------------------------------------------------------------------------------ + +fig = plt.figure(figsize=(10, 6)) + +for i, expData in enumerate(list_expData): + # Get temperature and (optional) color mapping if available + T = expData["Temperature (K)"].iloc[0] + try: + color_T = color_for_T(T, i) # uses the temp-color palette if defined earlier + except NameError: + color_T = None # fallback: let Matplotlib choose default colors + + + # Scatter (Atom Ratio vs Partial Pressure) and connecting line + x = expData["Atom Ratio (-)"].values + y = expData["Partial Pressure (Pa)"].values + + plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) + plt.plot(x, y, color=color_T) + +plt.yscale("log") +plt.xlabel("Atom Ratio (-)") +plt.ylabel("Partial Pressure (Pa)") +plt.grid(True) +plt.legend() +plt.tight_layout() +plt.savefig("YHx_PCT_Data.png", dpi=300) +plt.close(fig) + + + + +# ------------------------------------------------------------------------------ +# Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line +# with two legends: temperature legend outside-top, ar-max fit legend inside +# ------------------------------------------------------------------------------ + +fig = plt.figure(figsize=(10, 6)) +ax = plt.gca() + +# If not already defined earlier in your script: +def ar_max_low_p(T): + """ + Temperature-dependent maximum atom ratio for the low-pressure branch: + Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 + """ + T = float(T) + return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + +# Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) +ar_line_x, ar_line_y, temp_order = [], [], [] + +# Collect temperature plot handles for the outside legend +temp_handles, temp_labels = [], [] + +for i, expData in enumerate(list_expData): + # Temperature and color + T = float(expData["Temperature (K)"].iloc[0]) + try: + color_T = color_for_T(T, i) # if defined earlier + except NameError: + color_T = None + + # Experimental curves: Atom Ratio vs Partial Pressure (lines only) + x = expData["Atom Ratio (-)"].values.astype(float) + y = expData["Partial Pressure (Pa)"].values.astype(float) + + # Plot experimental as solid lines (no scatter) + (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") + temp_handles.append(ln_temp) + temp_labels.append(f"{int(T)} K") + + # Build dashed line point for this temperature + ar_line_x.append(ar_max_low_p(T)) + ar_line_y.append(float(p0_lim_func(T))) # plateau pressure fit + temp_order.append(T) + +# Sort dashed line by temperature to ensure a clean curve +order = np.argsort(np.array(temp_order)) +ar_line_x = np.array(ar_line_x)[order] +ar_line_y = np.array(ar_line_y)[order] + +# Plot the dashed line (ar max vs plateau p0) +(ar_handle,) = ax.plot( + ar_line_x, + ar_line_y, + linestyle="--", + color="k", + linewidth=1.6, + label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", +) + +# Axes formatting +ax.set_yscale("log") +ax.set_xlabel("Atom Ratio (-)") +ax.set_ylabel("Partial Pressure (Pa)") +ax.grid(True) -plt.savefig("YHx_PCT_fit_2D.png", dpi=FIG_DPI, bbox_inches="tight") +# -------------------- Legends -------------------- +# 1) Outside-top temperature legend (use fig.legend and leave margin at top) +ncols_temp = min(len(temp_handles), 5) # choose a sensible number of columns +legend_temp = fig.legend( + temp_handles, + temp_labels, + ncols=ncols_temp, + loc="upper center", + bbox_to_anchor=(0.5, 1.06), + fontsize=9, + frameon=True, +) + +# Make room at the top for the outside legend +plt.tight_layout(rect=[0, 0, 1, 0.94]) + +# 2) Inside axes legend for the dashed Ar_Max_Low_P fit +legend_ar = ax.legend( + handles=[ar_handle], + labels=["Fitted Maximum Atomic Ratio in the Low‑Pressure Regime"], + loc="best", + fontsize=9, + frameon=True, +) + +# Save +plt.savefig("YHx_PCT_Data_Vs_ArMaxFit.png", dpi=300, bbox_inches="tight") plt.close(fig) # print the RMSE values for each temperature diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e4_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e4_out.csv index c38d4077c..237425e90 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e4_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e4_out.csv @@ -1,5 +1,6 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,1.65,1.0252086693324,40099.125,2.0504173386647,80198.25,0.0072403543217294,40100.150208669,10000,10000,1173.15 +<<<<<<< HEAD 4.2391158275216e-05,1.6500288669491,0.94727719567587,40099.175626528,0.63954156981782,80199.65307806,0.0022583046760903,40100.122903724,9239.8476916193,3119.0799929262,1173.15 7.3294312657849e-05,1.6500362451045,0.94462960611781,40099.188566253,0.28387008554685,80200.011693304,0.0010023800462395,40100.133195859,9214.0228070152,1384.4502784575,1173.15 0.00010419746704048,1.6500369545482,0.94814535374441,40099.189810468,0.25075087462716,80200.046175814,0.00088543186501992,40100.137955821,9248.3158024977,1222.9260350991,1173.15 @@ -200,3 +201,105 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 556160987.918,1.9247993065519,1.0205037506194,45287.69471672,2.0315976731424,93554.870294953,0.0066420861806934,45288.715220471,9954.1076967674,9908.2154390355,1173.15 566160987.918,1.924811599861,1.0206113957386,45322.075085141,2.0320282534057,93555.467811246,0.0066434727004924,45323.095696536,9955.1576792971,9910.3154030533,1173.15 576160987.918,1.9248236073789,1.0207165769997,45355.668848477,2.0324489782413,93556.051436651,0.0066448274837687,45356.689565054,9956.1836290791,9912.3673015998,1173.15 +======= 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a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P5e4_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P5e4_out.csv @@ -1,5 +1,6 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,1.85,5.1260433466618,44959.625,10.252086693324,89919.25,0.034188963301735,44964.751043347,50000,50000,1173.15 +<<<<<<< HEAD 0.00059049,1.8501711791382,4.8166076688343,44959.925212031,1.9293560191144,89927.570162011,0.0064337761256929,44964.7418197,46981.729797222,9409.5771759854,1173.15 0.00090430059609,1.8501940095401,4.7812091699047,44959.965251731,0.82104929637302,89928.679833697,0.0027379160286145,44964.746460901,46636.448880386,4004.3033234771,1173.15 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time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.094468330552351,6075.625,0.1889366611047,12151.25,0.0017139800323914,6075.7194683306,1000,1000,1273.15 +<<<<<<< HEAD 0.001,0.25687052238972,0.089511789462088,6085.4445030103,0.17284972455261,12485.191740752,0.0015469315020112,6085.5340147998,947.53224640171,914.85539938076,1273.15 0.0022,0.26492740537436,0.09051650129307,6097.1267007338,0.17484075411088,12876.796538221,0.0015407733362232,6097.2172172351,958.16768184453,925.39347889707,1273.15 0.00364,0.27420983892387,0.090870323988852,6110.8943258395,0.17557987113484,13327.969220895,0.0015208722486009,6110.9851961635,961.91309254158,929.30546199045,1273.15 @@ -222,3 +223,227 @@ 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a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 13821745b..9c314a226 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -1,5 +1,6 @@ -time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature +git time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.028340499165705,6075.625,0.056680998331411,12151.25,0.00051419400971743,6075.6533404992,300,300,1273.15 +<<<<<<< HEAD 1,0.29294705755449,0.027718399725244,6447.4825440073,0.055314959460692,14238.691732436,0.00046356170827275,6447.510262407,293.41473024002,292.76985809566,1273.15 2.2,0.29696634065214,0.028058052114522,6702.7008021164,0.056064156913679,14434.048987397,0.00046664993343419,6702.7288601685,297.01014033452,296.73519467252,1273.15 3.64,0.29694394345541,0.028168882743534,6890.6305079832,0.056305112672061,14432.96037165,0.00046867320235572,6890.6586768659,298.18334439523,298.01052026033,1273.15 @@ -184,3 +185,189 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 985731516.87056,0.29760965287375,0.02834049916513,7232.6585889644,0.056680998330261,14465.317177929,0.00047127403253289,7232.6869294636,299.99999999391,299.99999999391,1273.15 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+1000000000,0.30605385682082,0.028304601885406,7376.6677312305,0.056537409223946,14875.747710776,0.00046354991027113,7376.6960358324,299.62000725439,299.24001458147,1273.15 +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv index 041121037..0ccdec27e 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv @@ -1,5 +1,6 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.35,0.24492893807703,8505.875,0.48985787615406,17011.75,0.0037557406896147,8506.1199289381,3000,3000,1473.15 +<<<<<<< HEAD 0.001,0.33890752199271,0.24595435693079,8489.8499411171,0.50365985872782,16472.600106456,0.0039242463371352,8490.095895474,3012.5597921806,3084.5264509093,1473.15 0.0022,0.32761813047392,0.24756547251966,8473.0969333291,0.50483778312594,15923.879231685,0.0040006210281894,8473.3444988016,3032.2934618914,3091.7403253133,1473.15 0.00364,0.31703042739769,0.24756776114444,8456.599751406,0.50309697898293,15409.263923665,0.004052852167559,8456.8473191672,3032.3214939989,3081.0792485331,1473.15 @@ -200,3 +201,205 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 766883754.35958,0.28314895191496,0.24492893807702,6881.2274039132,0.48985787615405,13762.454807826,0.0041756312802116,6881.4723328513,2999.9999999999,2999.9999999999,1473.15 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time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.35,0.38226601100571,8505.875,0.76453202201142,17011.75,0.0058616675639173,8506.257266011,5000,5000,1573.15 +<<<<<<< HEAD 1,0.25047343101153,0.37567129456744,7346.1499765883,0.75329190068246,12174.261114315,0.0068271900382129,7346.5256478828,4913.7417891155,4926.4901861182,1573.15 2.2,0.25086211780264,0.37903518645751,6700.7223397114,0.75852752291513,12193.153235797,0.0068693133529022,6701.1013748978,4957.7411481118,4960.7308855391,1573.15 3.64,0.25137174854352,0.38027095624758,6328.9200553014,0.76074100890729,12217.923837958,0.0068823716573838,6329.3003262576,4973.9048895182,4975.2069697868,1573.15 @@ -184,3 +185,189 @@ 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+1000000000,0.26376080962411,0.38230021127954,6416.1211149967,0.76466882300432,12820.09415178,0.0067534824590166,6416.503415208,5000.4473360545,5000.8946714393,1573.15 +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv index 87156a790..a9c44fa33 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv @@ -1,5 +1,6 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 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+776883754.35958,0.14004788097706,0.045886049395528,3415.5974098498,0.091800354929981,6807.0272548899,0.0011126680449188,3415.6432958992,600.18479376188,600.3695874534,1573.15 +786883754.35958,0.1400472274794,0.045885242477577,3414.8913689692,0.091797127258791,6806.9954916364,0.0011126315197737,3414.9372542117,600.1742393583,600.34847865025,1573.15 +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.csv index e17c42541..fc53506b3 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.csv @@ -1,4 +1,5 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature +<<<<<<< HEAD 0,1.8,1.0022696253561,43744.5,2.0045392507121,87489,0.0067770055026305,43745.502269625,10000,10000,1200 0.001,1.8000213380705,0.96380173157479,43744.537422466,0.96717979894597,87490.037136915,0.0032698506486763,43745.501224198,9616.1921621879,4824.9481700215,1200 0.0022,1.8000218262819,0.9637332312172,43744.538278686,0.94376869942263,87490.060866431,0.003190701748395,43745.502011917,9615.5087097929,4708.1577429196,1200 @@ -222,3 +223,228 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 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+976883754.35958,1.8878770060511,1.0018370296196,45727.422998021,2.0028088685733,91760.261879114,0.0066116854461865,45728.424835051,9995.6838387041,9991.3676814349,1200 +986883754.35958,1.8878788486012,1.0018476224514,45731.207073592,2.0028512398809,91760.351436261,0.0066118220960812,45732.208921214,9995.7895271496,9991.5790582271,1200 +996883754.35958,1.8878806459681,1.0018579559027,45734.898489709,2.0028925736666,91760.43879728,0.0066119553998962,45735.900347665,9995.8926276624,9991.7852591567,1200 +1000000000,1.8878811969399,1.0018611236335,45736.030097231,2.002905244584,91760.465577264,0.0066119962643247,45737.031958354,9995.9242332379,9991.8484702781,1200 +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) From 2720935bad88be1773415876d06561c205b186a9 Mon Sep 17 00:00:00 2001 From: Bowers Date: Wed, 1 Apr 2026 10:28:53 -0600 Subject: [PATCH 17/34] Formatting --- .../figures/comparison_YHx_PCT.py | 89 +++++++------- .../comparison_YHx_PCT.py | 116 +++++++++--------- 2 files changed, 104 insertions(+), 101 deletions(-) diff --git a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py index 82ed38e84..e95d1c35e 100644 --- a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py +++ b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py @@ -186,7 +186,7 @@ def atom_ratio_eq_upper_func(temperature, pressure): else: # if in test folder csv_folder = "./gold/" -#High pressure files +# High pressure files TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") @@ -245,13 +245,12 @@ def atom_ratio_eq_upper_func(temperature, pressure): ) - # Low-pressure fit def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): - return (1.01e-6 * np.square(T) -2.55e-3 * T + 2.156) - 10*( + return (1.01e-6 * np.square(T) - 2.55e-3 * T + 2.156) - 10 * ( 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) ) ** (-1) @@ -275,14 +274,16 @@ def atom_ratio_eq_lower_func(T, P): xH_model_low = atom_ratio_eq_lower_func(T, P) - low_predictions.append({ - "file": fname, - "T": T, - "P": P, - "xH": xH, - "xH_model": xH_model_low, - "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), - }) + low_predictions.append( + { + "file": fname, + "T": T, + "P": P, + "xH": xH, + "xH_model": xH_model_low, + "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), + } + ) # ============================================================================ # # Colors (consistent palette by temperature) @@ -293,6 +294,8 @@ def atom_ratio_eq_lower_func(T, P): 1473: "#d62728", # red 1573: "#9467bd", # purple } + + def color_for_T(T, idx): Ti = int(T) if Ti in TEMP_COLOR_MAP: @@ -300,6 +303,7 @@ def color_for_T(T, idx): palette = plt.cm.tab20 return palette(idx % 20) + # ============================================================================ # # Plot the experimental data, the fit, and the TMAP8 results on a 3D plot fig = plt.figure(figsize=(12, 8)) @@ -313,7 +317,7 @@ def color_for_T(T, idx): expData["Partial Pressure (Pa)"], expData["Temperature (K)"], expData["Atom Ratio (-)"], - label=f'{T} K', + label=f"{T} K", color=color_T, s=16, ) @@ -339,8 +343,8 @@ def color_for_T(T, idx): if pressure <= p0_lim_func(temperature): atom_ratio_eq_lower_mesh[j, i] = ( atom_ratio_eq_lower_func(temperature, pressure) - if pressure < p0_lim_func(temperature) - else 0 + if pressure < p0_lim_func(temperature) + else 0 ) # Plot the fit surface (High Pressure) @@ -412,7 +416,7 @@ def color_for_T(T, idx): RMSE_values_high[temperature] = RMSE # Plot the data points - sc_hi = plt.scatter( + sc_hi = plt.scatter( pressures_upper, atom_ratios_upper, color=color_T, @@ -422,7 +426,7 @@ def color_for_T(T, idx): high_data_labels.append(f"{temperature} K Data") # Plot the fit function - (ln_hi,) =plt.plot( + (ln_hi,) = plt.plot( pressures_upper, fit_values_upper, color=color_T, @@ -431,20 +435,19 @@ def color_for_T(T, idx): high_fit_handles.append(ln_hi) high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") - def ar_max_low_p(T): """ Temperature-dependent maximum atom ratio for the low-pressure branch: Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 """ T = float(T) - return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) Ar_Max_Low_P_T = ar_max_low_p(temperature) # Ensure we have arrays - pressures_arr = np.asarray(pressures, dtype=float) + pressures_arr = np.asarray(pressures, dtype=float) atom_ratios_arr = np.asarray(atom_ratios, dtype=float) # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) @@ -454,7 +457,7 @@ def ar_max_low_p(T): # plot the lower-pressure fit and data below the plateau with RMSE if low_p_index is not None: # Values at and below the threshold index (include low_p_index to capture edge) - pressures_lower = pressures_arr[: low_p_index + 1] + pressures_lower = pressures_arr[: low_p_index + 1] atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] # Compute the lower-fit values @@ -462,9 +465,9 @@ def ar_max_low_p(T): # Remove NaNs (domain or numerical issues) index_not_nan_low = ~np.isnan(fit_values_lower) - fit_values_lower = fit_values_lower[index_not_nan_low] + fit_values_lower = fit_values_lower[index_not_nan_low] atom_ratios_lower = atom_ratios_lower[index_not_nan_low] - pressures_lower = pressures_lower[index_not_nan_low] + pressures_lower = pressures_lower[index_not_nan_low] # Calculate the RMSE for the current temperature (low) RMSE = np.sqrt( @@ -473,12 +476,7 @@ def ar_max_low_p(T): RMSE_values_low[temperature] = RMSE # Plot the lower data -- keep plotted, but do NOT include in legend - plt.scatter( - pressures_lower, - atom_ratios_lower, - color=color_T, - s=16 - ) + plt.scatter(pressures_lower, atom_ratios_lower, color=color_T, s=16) # Plot the lower fit -- dashed style + color and collect handle (ln_lo,) = plt.plot( @@ -486,14 +484,12 @@ def ar_max_low_p(T): fit_values_lower, color=color_T, linestyle="--", - label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}", ) # Include RMSE in low fit legend ordering low_fit_handles.append(ln_lo) - low_fit_labels.append( - f"{temperature} K Low P Fit RMSE {RMSE:.2f}" - ) + low_fit_labels.append(f"{temperature} K Low P Fit RMSE {RMSE:.2f}") # plot the TMAP8 predictions error = ( abs( @@ -511,7 +507,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -529,7 +527,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -547,7 +547,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -565,9 +567,11 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) -#plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles +# plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles for item in low_predictions: T = item["T"] P = item["P"] @@ -576,8 +580,8 @@ def ar_max_low_p(T): label_txt = ( f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) else - f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" ) h = plt.scatter(P, xH, marker="*", color="k", s=90) tmap_low_handles.append(h) @@ -664,7 +668,6 @@ def ar_max_low_p(T): except NameError: color_T = None # fallback: let Matplotlib choose default colors - # Scatter (Atom Ratio vs Partial Pressure) and connecting line x = expData["Atom Ratio (-)"].values y = expData["Partial Pressure (Pa)"].values @@ -682,8 +685,6 @@ def ar_max_low_p(T): plt.close(fig) - - # ------------------------------------------------------------------------------ # Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line # with two legends: temperature legend outside-top, ar-max fit legend inside @@ -692,6 +693,7 @@ def ar_max_low_p(T): fig = plt.figure(figsize=(10, 6)) ax = plt.gca() + # If not already defined earlier in your script: def ar_max_low_p(T): """ @@ -699,7 +701,8 @@ def ar_max_low_p(T): Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 """ T = float(T) - return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 + # Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) ar_line_x, ar_line_y, temp_order = [], [], [] diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index db90b8029..81a9c58b2 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -1,30 +1,11 @@ -<<<<<<< HEAD -import os -======= # Import Required Libraries # Import the necessary libraries, including pandas. ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) import matplotlib.pyplot as plt import numpy as np import pandas as pd from mpl_toolkits.mplot3d import Axes3D import os -<<<<<<< HEAD - -from yhx_pct_metrics import ( - atom_ratio_eq_upper_func, - compute_prediction_rmspe, - load_prediction_points, - p0_lim_func, -) - -# Changes working directory to script directory (for consistent MooseDocs usage) -script_folder = os.path.dirname(__file__) -import matplotlib.pyplot as plt -from matplotlib.lines import Line2D -======= ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) # Changes working directory to script directory (for consistent MooseDocs usage) script_folder = os.path.dirname(__file__) @@ -205,7 +186,7 @@ def atom_ratio_eq_upper_func(temperature, pressure): else: # if in test folder csv_folder = "./gold/" -#High pressure files +# High pressure files TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") @@ -264,13 +245,12 @@ def atom_ratio_eq_upper_func(temperature, pressure): ) - # Low-pressure fit def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): - return (1.01e-6 * np.square(T) -2.55e-3 * T + 2.156) - 10*( + return (1.01e-6 * np.square(T) - 2.55e-3 * T + 2.156) - 10 * ( 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) ) ** (-1) @@ -466,14 +446,16 @@ def calculate_derivative(expData, x_col, y_col): xH_model_low = atom_ratio_eq_lower_func(T, P) - low_predictions.append({ - "file": fname, - "T": T, - "P": P, - "xH": xH, - "xH_model": xH_model_low, - "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), - }) + low_predictions.append( + { + "file": fname, + "T": T, + "P": P, + "xH": xH, + "xH_model": xH_model_low, + "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), + } + ) # ============================================================================ # # Colors (consistent palette by temperature) @@ -484,6 +466,8 @@ def calculate_derivative(expData, x_col, y_col): 1473: "#d62728", # red 1573: "#9467bd", # purple } + + def color_for_T(T, idx): Ti = int(T) if Ti in TEMP_COLOR_MAP: @@ -492,6 +476,7 @@ def color_for_T(T, idx): return palette(idx % 20) <<<<<<< HEAD +<<<<<<< HEAD # ------------------------------------------------------------------------------ # Combined 2D Fit Figure @@ -781,6 +766,9 @@ def color_for_T(T, idx): ======= ======= +>>>>>>> 3c02387f (Formatting) +======= + >>>>>>> 3c02387f (Formatting) # ============================================================================ # # Plot the experimental data, the fit, and the TMAP8 results on a 3D plot @@ -800,11 +788,15 @@ def color_for_T(T, idx): expData["Partial Pressure (Pa)"], expData["Temperature (K)"], expData["Atom Ratio (-)"], +<<<<<<< HEAD <<<<<<< HEAD label=f"{T} K", ======= label=f'{T} K', >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= + label=f"{T} K", +>>>>>>> 3c02387f (Formatting) color=color_T, s=16, ) @@ -830,6 +822,7 @@ def color_for_T(T, idx): if pressure <= p0_lim_func(temperature): atom_ratio_eq_lower_mesh[j, i] = ( atom_ratio_eq_lower_func(temperature, pressure) +<<<<<<< HEAD <<<<<<< HEAD if pressure < p0_lim_func(temperature) else 0 @@ -837,6 +830,10 @@ def color_for_T(T, idx): if pressure < p0_lim_func(temperature) else 0 >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= + if pressure < p0_lim_func(temperature) + else 0 +>>>>>>> 3c02387f (Formatting) ) # Plot the fit surface (High Pressure) @@ -1038,7 +1035,7 @@ def ar_max_low_p(T): RMSE_values_high[temperature] = RMSE # Plot the data points - sc_hi = plt.scatter( + sc_hi = plt.scatter( pressures_upper, atom_ratios_upper, color=color_T, @@ -1048,7 +1045,7 @@ def ar_max_low_p(T): high_data_labels.append(f"{temperature} K Data") # Plot the fit function - (ln_hi,) =plt.plot( + (ln_hi,) = plt.plot( pressures_upper, fit_values_upper, color=color_T, @@ -1057,6 +1054,7 @@ def ar_max_low_p(T): high_fit_handles.append(ln_hi) high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") +<<<<<<< HEAD # plot the TMAP8 predictions for point in prediction_points: error = abs(point["prediction"] - point["reference"]) / point["reference"] * 100 @@ -1369,19 +1367,21 @@ def add_tmap_point(T, P, xH): tmap_low_labels.append(label_txt) >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +>>>>>>> 3c02387f (Formatting) def ar_max_low_p(T): """ Temperature-dependent maximum atom ratio for the low-pressure branch: Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 """ T = float(T) - return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) Ar_Max_Low_P_T = ar_max_low_p(temperature) # Ensure we have arrays - pressures_arr = np.asarray(pressures, dtype=float) + pressures_arr = np.asarray(pressures, dtype=float) atom_ratios_arr = np.asarray(atom_ratios, dtype=float) # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) @@ -1391,7 +1391,7 @@ def ar_max_low_p(T): # plot the lower-pressure fit and data below the plateau with RMSE if low_p_index is not None: # Values at and below the threshold index (include low_p_index to capture edge) - pressures_lower = pressures_arr[: low_p_index + 1] + pressures_lower = pressures_arr[: low_p_index + 1] atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] # Compute the lower-fit values @@ -1399,9 +1399,9 @@ def ar_max_low_p(T): # Remove NaNs (domain or numerical issues) index_not_nan_low = ~np.isnan(fit_values_lower) - fit_values_lower = fit_values_lower[index_not_nan_low] + fit_values_lower = fit_values_lower[index_not_nan_low] atom_ratios_lower = atom_ratios_lower[index_not_nan_low] - pressures_lower = pressures_lower[index_not_nan_low] + pressures_lower = pressures_lower[index_not_nan_low] # Calculate the RMSE for the current temperature (low) RMSE = np.sqrt( @@ -1410,12 +1410,7 @@ def ar_max_low_p(T): RMSE_values_low[temperature] = RMSE # Plot the lower data -- keep plotted, but do NOT include in legend - plt.scatter( - pressures_lower, - atom_ratios_lower, - color=color_T, - s=16 - ) + plt.scatter(pressures_lower, atom_ratios_lower, color=color_T, s=16) # Plot the lower fit -- dashed style + color and collect handle (ln_lo,) = plt.plot( @@ -1423,14 +1418,12 @@ def ar_max_low_p(T): fit_values_lower, color=color_T, linestyle="--", - label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}" + label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}", ) # Include RMSE in low fit legend ordering low_fit_handles.append(ln_lo) - low_fit_labels.append( - f"{temperature} K Low P Fit RMSE {RMSE:.2f}" - ) + low_fit_labels.append(f"{temperature} K Low P Fit RMSE {RMSE:.2f}") # plot the TMAP8 predictions error = ( abs( @@ -1448,7 +1441,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -1466,7 +1461,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -1484,7 +1481,9 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) error = ( abs( @@ -1502,9 +1501,11 @@ def ar_max_low_p(T): s=90, ) tmap_high_handles.append(h) -tmap_high_labels.append(f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)") +tmap_high_labels.append( + f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" +) -#plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles +# plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles for item in low_predictions: T = item["T"] P = item["P"] @@ -1513,8 +1514,8 @@ def ar_max_low_p(T): label_txt = ( f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) else - f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" ) h = plt.scatter(P, xH, marker="*", color="k", s=90) tmap_low_handles.append(h) @@ -2077,7 +2078,6 @@ def compute_mape(ar_t, p_t, ar_e, p_e): except NameError: color_T = None # fallback: let Matplotlib choose default colors - # Scatter (Atom Ratio vs Partial Pressure) and connecting line x = expData["Atom Ratio (-)"].values y = expData["Partial Pressure (Pa)"].values @@ -2095,8 +2095,6 @@ def compute_mape(ar_t, p_t, ar_e, p_e): plt.close(fig) - - # ------------------------------------------------------------------------------ # Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line # with two legends: temperature legend outside-top, ar-max fit legend inside @@ -2105,6 +2103,7 @@ def compute_mape(ar_t, p_t, ar_e, p_e): fig = plt.figure(figsize=(10, 6)) ax = plt.gca() + # If not already defined earlier in your script: def ar_max_low_p(T): """ @@ -2112,7 +2111,8 @@ def ar_max_low_p(T): Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 """ T = float(T) - return 1.01e-6 * (T ** 2) - 2.55e-3 * T + 2.156 + return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 + # Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) ar_line_x, ar_line_y, temp_order = [], [], [] From 10fd3ac5954a938bf31e6fc5d15be397c417f52e Mon Sep 17 00:00:00 2001 From: Bowers Date: Wed, 1 Apr 2026 11:10:08 -0600 Subject: [PATCH 18/34] Formatting source files --- src/interfacekernels/ADMatInterfaceReactionYHxPCT.C | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 70be87796..713beeb76 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -144,13 +144,14 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) else if (neighbor_pressure < limit_pressure) { // Upper limit in the low pressure region - Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) -2.55e-3 * _neighbor_temperature[_qp] + 2.156; + Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - + 2.55e-3 * _neighbor_temperature[_qp] + 2.156; // Low pressure region - atomic_fraction = - Ar_Max_LP_fit - 10 * pow( 0.001 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + - (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * - log(max(limit_pressure - neighbor_pressure, 1e-10))), - -1); + atomic_fraction = Ar_Max_LP_fit - + 10 * pow(0.001 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + + (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * + log(max(limit_pressure - neighbor_pressure, 1e-10))), + -1); } From cfe19eb64652bc4327031d08e57566ded02a9645 Mon Sep 17 00:00:00 2001 From: Anthony-Bowers08 Date: Thu, 2 Apr 2026 11:30:05 -0600 Subject: [PATCH 19/34] Update src/interfacekernels/ADMatInterfaceReactionYHxPCT.C Co-authored-by: Pierre-Clement Simon --- src/interfacekernels/ADMatInterfaceReactionYHxPCT.C | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 713beeb76..713d5595a 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -124,7 +124,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) { - // Low pressure region, max limit + // High pressure region, near limit atomic_fraction = 0.5; } else if (neighbor_pressure > limit_pressure) From 3e4a9dbb4b4e93bb97298875ee31b471091085b2 Mon Sep 17 00:00:00 2001 From: Anthony-Bowers08 Date: Thu, 2 Apr 2026 11:30:37 -0600 Subject: [PATCH 20/34] Update src/interfacekernels/ADMatInterfaceReactionYHxPCT.C Co-authored-by: Pierre-Clement Simon --- src/interfacekernels/ADMatInterfaceReactionYHxPCT.C | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 713d5595a..87d22f6c9 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -138,7 +138,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) else if ((neighbor_pressure < limit_pressure) && (abs(neighbor_pressure - limit_pressure) < tolerance)) { - // High pressure region, min limit + // Low pressure region, near limit atomic_fraction = 1.0; } else if (neighbor_pressure < limit_pressure) From 11e7392a57ea2b1ee745090b1c6ff1a39cc3e3f7 Mon Sep 17 00:00:00 2001 From: Bowers Date: Thu, 2 Apr 2026 14:29:05 -0600 Subject: [PATCH 21/34] Modfications to linkage and C. File --- .../figures/comparison_YHx_PCT.py | 784 +----------------- .../ADMatInterfaceReactionYHxPCT.C | 7 +- .../gold/YHx_PCT_T1273_P3e2_out.csv | 2 +- 3 files changed, 6 insertions(+), 787 deletions(-) mode change 100644 => 120000 doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py diff --git a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py deleted file mode 100644 index e95d1c35e..000000000 --- a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py +++ /dev/null @@ -1,783 +0,0 @@ -# Import Required Libraries -# Import the necessary libraries, including pandas. - -import matplotlib.pyplot as plt -import numpy as np -import pandas as pd -from mpl_toolkits.mplot3d import Axes3D -import os - -# Changes working directory to script directory (for consistent MooseDocs usage) -script_folder = os.path.dirname(__file__) -os.chdir(script_folder) - -# ============================================================================= # -# General parameters -mmHg_to_Pa = 133.322 # 1 mmHg = 133.322 Pa -C_to_K = 273.15 # 0 C = 273.15 K -temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C -temperature_list = [x + 273.15 for x in temperature_list] # K - -# ============================================================================ # -# Extract data from experiments -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - folderPath = "../../../../../test/tests/yttrium_hydrogen_system/" -else: # if in test folder - folderPath = "" -folderNameExpData = "PCT_data" -list_expData = [] -for temperature in temperature_list: - # Read the CSV file into a DataFrame - expData = pd.read_csv( - folderPath + folderNameExpData + "/" + str(int(temperature - C_to_K)) + ".csv" - ) - # Update units from mm HG to Pa - expData["Partial Pressure (Pa)"] = expData["Partial Pressure (mm Hg)"] * mmHg_to_Pa - # Delete column with pressure in mm Hg - expData = expData.drop(columns=["Partial Pressure (mm Hg)"]) - # Add a column for temperature - expData["Temperature (K)"] = temperature - # Organize by increasing order of atom ratio - expData = expData.sort_values(by="Atom Ratio (-)") - print(expData) - list_expData.append(expData) - -# ============================================================================ # -# Identify plateau region - - -# Method to calculate the numerical derivative -def calculate_derivative(expData, x_col, y_col): - x = expData.iloc[:, x_col] - y = expData.iloc[:, y_col] - dy_dx = np.gradient(y, x) - return dy_dx - - -# List to store plateau positions for each temperature -plateau_positions = {} - -# Loop through each temperature and calculate the derivative -for i, temperature in enumerate(temperature_list): - x_col = 0 # atom ratio - y_col = 1 # pressure - dy_dx = calculate_derivative(list_expData[i], x_col, y_col) # derivative - dy_dx_y = dy_dx / list_expData[i].iloc[:, y_col] - - # Identify the range of derivatives that correspond to the plateau region - plateau_threshold = 1 # Define a threshold for the plateau region - plateau_edges = np.where(dy_dx_y < plateau_threshold)[0] - - # Find the start and end indices of the plateau region - if len(plateau_edges) > 0: - start_index = plateau_edges[0] - end_index = plateau_edges[-1] - else: - start_index = end_index = None - - # Store the plateau edges - plateau_positions[temperature] = { - "start_index": int(start_index) if start_index is not None else None, - "start": ( - list_expData[i].iloc[start_index, [x_col, y_col]] - if start_index is not None - else None - ), - "end_index": int(end_index) if end_index is not None else None, - "end": ( - list_expData[i].iloc[end_index, [x_col, y_col]] - if end_index is not None - else None - ), - } - -# ============================================================================ # -# Fit the plateau pressure as a function of temperature - -# Calculate the average pressure on the plateau for each temperature -average_plateau_pressures = [ - ( - list_expData[i] - .iloc[ - plateau_positions[temperature]["start_index"] : plateau_positions[ - temperature - ]["end_index"] - + 1, - 1, - ] - .mean() - if plateau_positions[temperature]["start_index"] is not None - and plateau_positions[temperature]["end_index"] is not None - else None - ) - for i, temperature in enumerate(temperature_list) -] - - -# Define fitting function -def p0_lim_func(temperature): - return np.exp( - -26.1 - + 3.88 * 10 ** (-2) * np.array(temperature) - - 9.7 * 10 ** (-6) * np.square(temperature) - ) - - -p0_lim = p0_lim_func(temperature_list) - -# Plot the fit along with the data from the plateau pressure as a function of temperature -# Extract the plateau pressures for each temperature -plateau_pressures = average_plateau_pressures -# Filter out None values -filtered_temperatures = [ - temperature - for temperature, pressure in zip(temperature_list, plateau_pressures) - if pressure is not None -] -filtered_pressures = [ - pressure for pressure in plateau_pressures if pressure is not None -] - -# ============================================================================ # -# Plot the fit and the plateau pressures -fig = plt.figure(figsize=(5, 5)) -plt.plot(temperature_list, p0_lim, label="Fit", linestyle="--") -plt.scatter( - filtered_temperatures, filtered_pressures, color="red", label="Plateau Pressures" -) -plt.xlabel("Temperature (K)") -plt.ylabel("Pressure (Pa)") -plt.yscale("log") -plt.legend() -plt.grid(True) -plt.tight_layout() -plt.savefig("YHx_PCT_plateau_pressure_fit.png", bbox_inches="tight", dpi=300) -plt.close(fig) - - -# ============================================================================ # -# Fit the high pressures as a function of temperature -def atom_ratio_eq_upper_func(temperature, pressure): - return 2 - ( - 1 - + np.exp( - 21.6 - - 0.0225 * temperature - + (-0.0445 + 7.18 * 10 ** (-4) * temperature) - * (np.log(pressure - p0_lim_func(temperature))) - ) - ) ** (-1) - - -# Create a meshgrid for the fit surface -pressure_range = np.linspace( - (min(list_expData[0].iloc[:, 1])), (max(list_expData[0].iloc[:, 1])), 100 -) -temperature_range = np.linspace(min(temperature_list), max(temperature_list), 100) -pressure_mesh, temperature_mesh = np.meshgrid(pressure_range, temperature_range) - -atom_ratio_eq_upper = atom_ratio_eq_upper_func(temperature_range, pressure_range) - -# ============================================================================ # -# Compare simulation data against model -# Read simulation data -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - csv_folder = "../../../../../test/tests/yttrium_hydrogen_system/gold/" -else: # if in test folder - csv_folder = "./gold/" - -# High pressure files -TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") -TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") -TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") -TMAP8_prediction_T1173_P5e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P5e4_out.csv") - -TMAP8_prediction_T1273_P3e3_temperature = TMAP8_prediction_T1273_P3e3[ - "temperature" -].iat[-1] -TMAP8_prediction_T1273_P3e3_pressure = TMAP8_prediction_T1273_P3e3[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1273_P3e3_atomic_fraction = TMAP8_prediction_T1273_P3e3[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1273_P3e3_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1273_P3e3_temperature, TMAP8_prediction_T1273_P3e3_pressure -) - -TMAP8_prediction_T1173_P1e3_temperature = TMAP8_prediction_T1173_P1e3[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P1e3_pressure = TMAP8_prediction_T1173_P1e3[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P1e3_atomic_fraction = TMAP8_prediction_T1173_P1e3[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P1e3_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P1e3_temperature, TMAP8_prediction_T1173_P1e3_pressure -) - -TMAP8_prediction_T1173_P1e4_temperature = TMAP8_prediction_T1173_P1e4[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P1e4_pressure = TMAP8_prediction_T1173_P1e4[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P1e4_atomic_fraction = TMAP8_prediction_T1173_P1e4[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P1e4_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P1e4_temperature, TMAP8_prediction_T1173_P1e4_pressure -) - -TMAP8_prediction_T1173_P5e4_temperature = TMAP8_prediction_T1173_P5e4[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P5e4_pressure = TMAP8_prediction_T1173_P5e4[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P5e4_atomic_fraction = TMAP8_prediction_T1173_P5e4[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P5e4_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P5e4_temperature, TMAP8_prediction_T1173_P5e4_pressure -) - - -# Low-pressure fit -def atom_ratio_eq_lower_func(T, P): - p0 = p0_lim_func(T) - arg = np.maximum(p0 - P, 1e-12) - with np.errstate(divide="ignore", invalid="ignore"): - return (1.01e-6 * np.square(T) - 2.55e-3 * T + 2.156) - 10 * ( - 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) - ) ** (-1) - - -# Read low-pressure TMAP8 outputs and compute analytical low-fit values -low_files = { - "YHx_PCT_T1573_P5e3_out.csv", - "YHx_PCT_T1473_P3e3_out.csv", - "YHx_PCT_T1273_P3e2_out.csv", - "YHx_PCT_T1573_P6e2_out.csv", -} - -low_predictions = [] # store tuples for plotting later - -for fname in low_files: - df = pd.read_csv(csv_folder + fname) - - T = df["temperature"].iat[-1] - P = df["pressure_H2_enclosure_1_at_interface"].iat[-1] - xH = df["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] - - xH_model_low = atom_ratio_eq_lower_func(T, P) - - low_predictions.append( - { - "file": fname, - "T": T, - "P": P, - "xH": xH, - "xH_model": xH_model_low, - "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), - } - ) - -# ============================================================================ # -# Colors (consistent palette by temperature) -TEMP_COLOR_MAP = { - 1173: "#1f77b4", # blue - 1273: "#ff7f0e", # orange - 1373: "#2ca02c", # green - 1473: "#d62728", # red - 1573: "#9467bd", # purple -} - - -def color_for_T(T, idx): - Ti = int(T) - if Ti in TEMP_COLOR_MAP: - return TEMP_COLOR_MAP[Ti] - palette = plt.cm.tab20 - return palette(idx % 20) - - -# ============================================================================ # -# Plot the experimental data, the fit, and the TMAP8 results on a 3D plot -fig = plt.figure(figsize=(12, 8)) -ax = fig.add_subplot(111, projection="3d") - -# Plot all the data points (colored by temperature) -for i, expData in enumerate(list_expData): - T = expData["Temperature (K)"].iloc[0] - color_T = color_for_T(T, i) - ax.scatter( - expData["Partial Pressure (Pa)"], - expData["Temperature (K)"], - expData["Atom Ratio (-)"], - label=f"{T} K", - color=color_T, - s=16, - ) - -# Initialize atom_ratio_mesh with the correct dimensions (High Pressure) -atom_ratio_eq_upper_mesh = np.zeros_like(pressure_mesh) - -# Create a surface for the fit (High Pressure) -for i, pressure in enumerate(pressure_range): - for j, temperature in enumerate(temperature_range): - atom_ratio_eq_upper_mesh[j, i] = ( - atom_ratio_eq_upper_func(temperature, pressure) - if pressure > p0_lim_func(temperature) - else 0 - ) - -# Initialize atom_ratio_mesh with the correct dimensions (Low Pressure) -atom_ratio_eq_lower_mesh = np.zeros_like(pressure_mesh) - -# Create a surface for the fit (Low Pressure) -for i, pressure in enumerate(pressure_range): - for j, temperature in enumerate(temperature_range): - if pressure <= p0_lim_func(temperature): - atom_ratio_eq_lower_mesh[j, i] = ( - atom_ratio_eq_lower_func(temperature, pressure) - if pressure < p0_lim_func(temperature) - else 0 - ) - -# Plot the fit surface (High Pressure) -ax.plot_surface( - pressure_mesh, temperature_mesh, atom_ratio_eq_upper_mesh, color="blue", alpha=0.3 -) -# Plot the fit surface (Low Pressure) -ax.plot_surface( - pressure_mesh, temperature_mesh, atom_ratio_eq_lower_mesh, color="green", alpha=0.3 -) - -ax.set_xlabel("Partial Pressure (Pa)") -ax.set_ylabel("Temperature (K)") -ax.set_zlabel("Atom Ratio (-)") -ax.set_title( - "3D Plot of Partial Pressure, Temperature, and Atom Ratio with Fit Surface" -) -ax.set_zlim(0, 2) -ax.legend(loc="upper center", ncols=5) -plt.tight_layout() -ax.set_box_aspect(None, zoom=0.95) -plt.savefig("YHx_PCT_fit_3D.png", bbox_inches="tight", dpi=300) -plt.close(fig) - -# Initialize a dictionary to store RMSE values for each temperature -RMSE_values_high = {} # (High pressure) -RMSE_values_low = {} # (Low pressure) - -# Plot the data points and the fit function for each temperature -fig = plt.figure(figsize=(12, 6)) - -print("temperature_list", temperature_list) - -# -------------------- Legend collections -------------------- -high_data_handles, high_data_labels = [], [] -high_fit_handles, high_fit_labels = [], [] -low_fit_handles, low_fit_labels = [], [] -tmap_high_handles, tmap_high_labels = [], [] -tmap_low_handles, tmap_low_labels = [], [] - -for i, temperature in enumerate(temperature_list): - # Extract the data points for the current temperature - expData = list_expData[i] - pressures = expData["Partial Pressure (Pa)"] - atom_ratios = expData["Atom Ratio (-)"] - - # color by temperature - color_T = color_for_T(temperature, i) - - index_limit = plateau_positions[temperature]["end_index"] - if index_limit is not None: - # Select only the values that are above the transition region - pressures_upper = pressures[index_limit:] - atom_ratios_upper = atom_ratios[index_limit:] - - # Calculate the fit values using the function - fit_values_upper = atom_ratio_eq_upper_func(temperature, pressures_upper) - - # remove nan values from fit_values_upper and the corresponding index from atom_ratios_upper and pressures_upper - index_not_nan = ~np.isnan(fit_values_upper) - fit_values_upper = fit_values_upper[index_not_nan] - atom_ratios_upper = atom_ratios_upper[index_not_nan] - pressures_upper = pressures_upper[index_not_nan] - - # Calculate the RMSE for the current temperature (high) - RMSE = np.sqrt( - np.mean((np.array(atom_ratios_upper) - np.array(fit_values_upper)) ** 2) - ) - RMSE_values_high[temperature] = RMSE - - # Plot the data points - sc_hi = plt.scatter( - pressures_upper, - atom_ratios_upper, - color=color_T, - s=16, - ) - high_data_handles.append(sc_hi) - high_data_labels.append(f"{temperature} K Data") - - # Plot the fit function - (ln_hi,) = plt.plot( - pressures_upper, - fit_values_upper, - color=color_T, - linestyle="-", - ) - high_fit_handles.append(ln_hi) - high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") - - def ar_max_low_p(T): - """ - Temperature-dependent maximum atom ratio for the low-pressure branch: - Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 - """ - T = float(T) - return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 - - # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) - Ar_Max_Low_P_T = ar_max_low_p(temperature) - - # Ensure we have arrays - pressures_arr = np.asarray(pressures, dtype=float) - atom_ratios_arr = np.asarray(atom_ratios, dtype=float) - - # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) - mask = atom_ratios_arr <= Ar_Max_Low_P_T - low_p_index = np.where(mask)[0][-1] if np.any(mask) else None - - # plot the lower-pressure fit and data below the plateau with RMSE - if low_p_index is not None: - # Values at and below the threshold index (include low_p_index to capture edge) - pressures_lower = pressures_arr[: low_p_index + 1] - atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] - - # Compute the lower-fit values - fit_values_lower = atom_ratio_eq_lower_func(temperature, pressures_lower) - - # Remove NaNs (domain or numerical issues) - index_not_nan_low = ~np.isnan(fit_values_lower) - fit_values_lower = fit_values_lower[index_not_nan_low] - atom_ratios_lower = atom_ratios_lower[index_not_nan_low] - pressures_lower = pressures_lower[index_not_nan_low] - - # Calculate the RMSE for the current temperature (low) - RMSE = np.sqrt( - np.mean((np.array(atom_ratios_lower) - np.array(fit_values_lower)) ** 2) - ) - RMSE_values_low[temperature] = RMSE - - # Plot the lower data -- keep plotted, but do NOT include in legend - plt.scatter(pressures_lower, atom_ratios_lower, color=color_T, s=16) - - # Plot the lower fit -- dashed style + color and collect handle - (ln_lo,) = plt.plot( - pressures_lower, - fit_values_lower, - color=color_T, - linestyle="--", - label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}", - ) - - # Include RMSE in low fit legend ordering - low_fit_handles.append(ln_lo) - low_fit_labels.append(f"{temperature} K Low P Fit RMSE {RMSE:.2f}") -# plot the TMAP8 predictions -error = ( - abs( - TMAP8_prediction_T1273_P3e3_atomic_fraction - - analytical_equation_T1273_P3e3_atomic_fraction - ) - / analytical_equation_T1273_P3e3_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1273_P3e3_pressure, - TMAP8_prediction_T1273_P3e3_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) - -error = ( - abs( - TMAP8_prediction_T1173_P1e3_atomic_fraction - - analytical_equation_T1173_P1e3_atomic_fraction - ) - / analytical_equation_T1173_P1e3_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1173_P1e3_pressure, - TMAP8_prediction_T1173_P1e3_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) - -error = ( - abs( - TMAP8_prediction_T1173_P1e4_atomic_fraction - - analytical_equation_T1173_P1e4_atomic_fraction - ) - / analytical_equation_T1173_P1e4_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1173_P1e4_pressure, - TMAP8_prediction_T1173_P1e4_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) - -error = ( - abs( - TMAP8_prediction_T1173_P5e4_atomic_fraction - - analytical_equation_T1173_P5e4_atomic_fraction - ) - / analytical_equation_T1173_P5e4_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1173_P5e4_pressure, - TMAP8_prediction_T1173_P5e4_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) - -# plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles -for item in low_predictions: - T = item["T"] - P = item["P"] - xH = item["xH"] - err = item["error_pct"] - - label_txt = ( - f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" - ) - h = plt.scatter(P, xH, marker="*", color="k", s=90) - tmap_low_handles.append(h) - tmap_low_labels.append(label_txt) - -plt.xlabel("Partial Pressure (Pa)") -plt.ylabel("Atom Ratio (-)") -plt.xscale("log") -plt.grid(True) -plt.tight_layout() - -# -------------------- Legend assembly (single column, ordered groups) -------------------- -combined_handles = [] -combined_labels = [] - -# 1) High Pressure: Data, then Fit -for h, l in zip(high_data_handles, high_data_labels): - combined_handles.append(h) - combined_labels.append(l) -for h, l in zip(high_fit_handles, high_fit_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 2) TMAP8 High -for h, l in zip(tmap_high_handles, tmap_high_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 3) Low Pressure: Fit only (no Low Data legend) -for h, l in zip(low_fit_handles, low_fit_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 4) TMAP8 Low -for h, l in zip(tmap_low_handles, tmap_low_labels): - combined_handles.append(h) - combined_labels.append(l) - -# Reserve a bit of margin on the right side for the outside legend -plt.subplots_adjust(right=0.78) - -legend = plt.legend( - combined_handles, - combined_labels, - ncols=1, - loc="center left", # anchor the center-left of the legend... - bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y - fontsize=8, - frameon=True, - borderaxespad=0.0, # reduce extra padding between axes and legend -) - - -plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) -plt.close(fig) - -# print the High RMSE values for each temperature -print("temperatures (K) and RMSE High values: ", RMSE_values_high) - -# print the average RMSE value -average_rmse = np.mean(list(RMSE_values_high.values())) -print(f"Average RMSE: {average_rmse:.2f}") - - -# print the Low RMSE values for each temperature -print("temperatures (K) and RMSE Low values: ", RMSE_values_low) - -# print the average RMSE value -average_rmse = np.mean(list(RMSE_values_low.values())) -print(f"Average RMSE: {average_rmse:.2f}") - - -# ------------------------------------------------------------------------------ -# Raw plot (experimental data only) -# ------------------------------------------------------------------------------ - -fig = plt.figure(figsize=(10, 6)) - -for i, expData in enumerate(list_expData): - # Get temperature and (optional) color mapping if available - T = expData["Temperature (K)"].iloc[0] - try: - color_T = color_for_T(T, i) # uses the temp-color palette if defined earlier - except NameError: - color_T = None # fallback: let Matplotlib choose default colors - - # Scatter (Atom Ratio vs Partial Pressure) and connecting line - x = expData["Atom Ratio (-)"].values - y = expData["Partial Pressure (Pa)"].values - - plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) - plt.plot(x, y, color=color_T) - -plt.yscale("log") -plt.xlabel("Atom Ratio (-)") -plt.ylabel("Partial Pressure (Pa)") -plt.grid(True) -plt.legend() -plt.tight_layout() -plt.savefig("YHx_PCT_Data.png", dpi=300) -plt.close(fig) - - -# ------------------------------------------------------------------------------ -# Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line -# with two legends: temperature legend outside-top, ar-max fit legend inside -# ------------------------------------------------------------------------------ - -fig = plt.figure(figsize=(10, 6)) -ax = plt.gca() - - -# If not already defined earlier in your script: -def ar_max_low_p(T): - """ - Temperature-dependent maximum atom ratio for the low-pressure branch: - Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 - """ - T = float(T) - return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 - - -# Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) -ar_line_x, ar_line_y, temp_order = [], [], [] - -# Collect temperature plot handles for the outside legend -temp_handles, temp_labels = [], [] - -for i, expData in enumerate(list_expData): - # Temperature and color - T = float(expData["Temperature (K)"].iloc[0]) - try: - color_T = color_for_T(T, i) # if defined earlier - except NameError: - color_T = None - - # Experimental curves: Atom Ratio vs Partial Pressure (lines only) - x = expData["Atom Ratio (-)"].values.astype(float) - y = expData["Partial Pressure (Pa)"].values.astype(float) - - # Plot experimental as solid lines (no scatter) - (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") - temp_handles.append(ln_temp) - temp_labels.append(f"{int(T)} K") - - # Build dashed line point for this temperature - ar_line_x.append(ar_max_low_p(T)) - ar_line_y.append(float(p0_lim_func(T))) # plateau pressure fit - temp_order.append(T) - -# Sort dashed line by temperature to ensure a clean curve -order = np.argsort(np.array(temp_order)) -ar_line_x = np.array(ar_line_x)[order] -ar_line_y = np.array(ar_line_y)[order] - -# Plot the dashed line (ar max vs plateau p0) -(ar_handle,) = ax.plot( - ar_line_x, - ar_line_y, - linestyle="--", - color="k", - linewidth=1.6, - label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", -) - -# Axes formatting -ax.set_yscale("log") -ax.set_xlabel("Atom Ratio (-)") -ax.set_ylabel("Partial Pressure (Pa)") -ax.grid(True) - -# -------------------- Legends -------------------- -# 1) Outside-top temperature legend (use fig.legend and leave margin at top) -ncols_temp = min(len(temp_handles), 5) # choose a sensible number of columns -legend_temp = fig.legend( - temp_handles, - temp_labels, - ncols=ncols_temp, - loc="upper center", - bbox_to_anchor=(0.5, 1.06), - fontsize=9, - frameon=True, -) - -# Make room at the top for the outside legend -plt.tight_layout(rect=[0, 0, 1, 0.94]) - -# 2) Inside axes legend for the dashed Ar_Max_Low_P fit -legend_ar = ax.legend( - handles=[ar_handle], - labels=["Fitted Maximum Atomic Ratio in the Low‑Pressure Regime"], - loc="best", - fontsize=9, - frameon=True, -) - -# Save -plt.savefig("YHx_PCT_Data_Vs_ArMaxFit.png", dpi=300, bbox_inches="tight") -plt.close(fig) diff --git a/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py new file mode 120000 index 000000000..b8e9980ae --- /dev/null +++ b/doc/content/source/interfacekernels/figures/comparison_YHx_PCT.py @@ -0,0 +1 @@ +../../../../../test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py \ No newline at end of file diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 87d22f6c9..e9308667e 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -124,8 +124,9 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) { - // High pressure region, near limit - atomic_fraction = 0.5; + // If near the start of the high pressure , jump to low pressure maximum atomic ratio + Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - + 2.55e-3 * _neighbor_temperature[_qp] + 2.156; } else if (neighbor_pressure > limit_pressure) { @@ -138,7 +139,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) else if ((neighbor_pressure < limit_pressure) && (abs(neighbor_pressure - limit_pressure) < tolerance)) { - // Low pressure region, near limit + // If near the tail of the low pressure , jump to high pressure minimum atomic ratio atomic_fraction = 1.0; } else if (neighbor_pressure < limit_pressure) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 9c314a226..264c9adf8 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -1,4 +1,4 @@ -git time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature +time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.028340499165705,6075.625,0.056680998331411,12151.25,0.00051419400971743,6075.6533404992,300,300,1273.15 <<<<<<< HEAD 1,0.29294705755449,0.027718399725244,6447.4825440073,0.055314959460692,14238.691732436,0.00046356170827275,6447.510262407,293.41473024002,292.76985809566,1273.15 From 4e2ae1c4f3ce7f0eac78fd2601d5191aa032cf34 Mon Sep 17 00:00:00 2001 From: Bowers Date: Sat, 30 May 2026 09:41:45 -0600 Subject: [PATCH 22/34] Including full ranges PCT modelling for YHx --- .../ADMatInterfaceReactionYHxPCT.md | 60 +- .../ADMatInterfaceReactionYHxPCT.C | 52 +- test/tests/yttrium_hydrogen_system/YHx_PCT.i | 2 +- .../comparison_YHx_PCT.py | 1276 +++++++++++------ .../gold/YHx_PCT_T1173_P1e3_out.csv | 153 ++ .../gold/YHx_PCT_T1173_P1e4_out.csv | 103 ++ .../gold/YHx_PCT_T1173_P5e4_out.csv | 203 +++ .../gold/YHx_PCT_T1273_P1e3_out.csv | 6 + .../gold/YHx_PCT_T1273_P3e2_out.csv | 6 + .../gold/YHx_PCT_T1273_P3e3_out.csv | 203 +++ .../gold/YHx_PCT_T1473_P3e3_out.csv | 6 + .../gold/YHx_PCT_T1573_P5e3_out.csv | 6 + .../gold/YHx_PCT_T1573_P6e2_out.csv | 6 + .../gold/YHx_PCT_out.csv | 226 +++ test/tests/yttrium_hydrogen_system/tests | 23 +- 15 files changed, 1886 insertions(+), 445 deletions(-) diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index 8bbd0186d..1a1ba1bbe 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -18,15 +18,19 @@ and $\rho$ is the yttrium molar density in mol/m$^3$. [YHx_PCT_Data] shows the data used in this interface kernel. The experimental data originates from [!cite](Lundin_1962). +<<<<<<< HEAD <<<<<<< HEAD ======= [YHx_PCT_Data] shows the data used in this interface kernel. The experimental data originates from [!cite](Lundin_1962). The [YHx_PCT_fit_2D] shows high and low pressure fit with the high pressure fit from [!cite](Matthews2021SWIFT) and the low-pressure is a newly fitted curve. +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) !media comparison_YHx_PCT.py image_name=YHx_PCT_Data.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto id=YHx_PCT_Data +<<<<<<< HEAD caption=PCT data for YHx from [!cite](Lundin_1962). >>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) @@ -42,6 +46,11 @@ The [YHx_PCT_fit_2D] shows high and low pressure fit with the high pressure fit >>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) +======= + caption=PCT data for $YH_{x}$ sampled from [!cite](Lundin_1962). + + +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) To incorporate the entire PCT curve in TMAP8, the curve was divided into three regions: the low-pressure (LP) region, the plateau region (PR), and the high-pressure (HP) region. The fitting procedures and the modeling approach for each region are described below. \begin{equation}\label{eq:atomic_fraction_HP} @@ -81,6 +90,7 @@ This fit is shown in [YHx_PCT_plateau_pressure_fit]. id=YHx_PCT_plateau_pressure_fit caption=Fit phase transition region as pressure as a function of temperature. +<<<<<<< HEAD <<<<<<< HEAD These fits are applied within the following conditional statement for entire PCT modelling capabilities @@ -123,45 +133,47 @@ where $P$ is the hydrogen partial pressure in Pa. While in the low pressure regi where $P$ is the hydrogen partial pressure in Pa. While in the low pressure region, the atomic fraction $f_{at}$ is determined as: >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +These fits are applied within the following conditional statement for entire PCT modelling capabilities + +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) \begin{equation} -f_{at}(T,P) = Ar_{max,LP}(T)-10\left[0.001+\exp(-50.0 + 0.0573 T + (0.830 - 2.69 \times 10^{-3} T) (\log\left(P_{lim}(T) - P\right)))\right]^{-1}, +\text{If} \left (\frac{P}{P_{\text{lim}}}\right) > 1.15: +\quad f_{HP}(T,P) \end{equation} <<<<<<< HEAD >>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) ======= +<<<<<<< HEAD Both fits are plotted in [YHx_PCT_fit_2D]. >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) - -Equation [eq:atomic_fraction] is valid for: -\begin{equation} \label{eq:bounds} -0.011 < P [Pa] < 1.e06 +======= +\begin{equation} +\text{Else-if} \left (\frac{P}{P_{\text{lim}}}\right) <1.05: +\quad f_{LP}(T,P) \end{equation} +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) -The ${Ar_{max,LP}(T)}$ represents maximum atomic ratio per temperature in the low pressure region and is written as: -\begin{equation}\label{eq:Ar_MAX_LP} -Ar_{max,LP}(T) = 1.01 \times 10^{-6} T^2 -2.55 \times 10^{-3} T + 2.156, +\begin{equation} +\text{Else: } +\quad f_{PR}(T,P) \end{equation} -Equation [eq:Ar_MAX_LP] is valid for: -\begin{equation} \label{eq:Ar_MAX_LP_bounds} -1173 < T [K] < 1573 +The validity of this present fit is between: +\begin{equation} \label{eq:bounds} +100 < P\,\text{[Pa]} < 10^{5} \end{equation} -The ${Ar_{max,LP}(T)}$ is verified by plotting the fit against the PCT data shown in the figure below. + +The ${f_{max,LP}(T)}$ and ${f_{min,HP}(T)}$ are quadratic fits that were verified by plotting the fit against the PCT data shown in the figure below. Evidently,the ${f_{min,HP}(T)}$ suffer slight losses due to non-symmetry of plateau region. Nonetheless, the fits are suitable for modelling purposes. !media comparison_YHx_PCT.py - image_name=YHx_PCT_Data_Vs_ArMaxFit.png + image_name=YHx_PCT_Plateau_EndPoints_comparison.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=YHx_PCT_Data_Vs_ArMaxFit - caption=Maximum atomic ratio fit vs. PCT data from [!cite](Lundin_1962). - - - + id=YHx_PCT_Plateau_EndPoints_comparison + caption=Boundary of atomic ratio fit vs. PCT data from [!cite](Lundin_1962). -The [!param](/InterfaceKernels/ADMatInterfaceReactionYHxPCT/silence_warnings) option can be used to dictate how TMAP8 reacts when the pressure gets out of bounds. -If `silence_warnings = false`, which is the default behavior, then TMAP8 will print a warning stating that the pressure and temperature are outside the bounds of the atomic fraction correlation. -If `silence_warnings = true`, then TMAP8 will let the simulation continue without issuing any warnings. ## Test @@ -175,6 +187,9 @@ To model the interface, the input file employs the [InterfaceDiffusion.md] objec <<<<<<< HEAD <<<<<<< HEAD +<<<<<<< HEAD +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1273.15 K, $3 \times 10^{3}$ Pa), and the results for the the low pressure test for ($T$, $P$) =(1273.15 K, $3 \times 10^{2}$ Pa), (1473.15 K, $3 \times 10^{3}$ Pa), (1573.15 K, $6 \times 10^{2}$ Pa) and (1573.15 K, $6 \times 10^{2}$ Pa) @@ -217,6 +232,7 @@ The [PCT_all_temperatures_experimental_vs_TMAP8_YHx] shows the PCT fit against t id=PCT_all_temperatures_experimental_vs_TMAP8_YHx caption=PCT data for YHx from [!cite](Lundin_1962) with fits implemented in TMAP8, and test results. +<<<<<<< HEAD ======= The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa). While the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa). >>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) @@ -225,6 +241,8 @@ The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^ and the results for the the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa) are all shown in [YHx_PCT_fit_2D] and show good agreement with [eq:atomic_fraction]. >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) ## Example Input File Syntax diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index e9308667e..aa195081d 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -55,11 +55,15 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) using std::max; using std::pow; +<<<<<<< HEAD // tolerance for the pressure being closed to the plateau region const Real tolerance = 10; // Pa // Calculate the equilibrium concentration value based on PCT curve // (2 because two atoms for a molecule +======= + // Gas pressure (Pa): R * T * c / 2 (two atoms per molecule) +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) auto neighbor_pressure = PhysicalConstants::ideal_gas_constant * _neighbor_temperature[_qp] * _neighbor_value[_qp] / 2; @@ -70,6 +74,9 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) // define atomic fraction variable ADReal atomic_fraction = 0.0; <<<<<<< HEAD +<<<<<<< HEAD +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) // define atomic ratio maximum fit variable for the low and high pressure region, respectively ADReal Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - @@ -78,6 +85,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) ADReal Ar_Min_HP_fit = -1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) + 2.55e-3 * _neighbor_temperature[_qp] - 5.61e-01; +<<<<<<< HEAD ======= // define atomic ratio maximum fit variable for the low pressure region ADReal Ar_Max_LP_fit = 0.0; @@ -88,6 +96,10 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) ADReal atomic_fraction = 0.0; if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) +======= + // return warning if the PCT curves is used out of bounds (pressure in Pa) + if (((neighbor_pressure < 1e2) || (neighbor_pressure > 2.e5))) +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", neighbor_pressure, "Pa and temperature ", @@ -97,6 +109,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) // Calculate the atomic fraction based on the PCT curve if (neighbor_pressure / limit_pressure > 1.15) +<<<<<<< HEAD { atomic_fraction = 2. - @@ -123,37 +136,32 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) } if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) { - // If near the start of the high pressure , jump to low pressure maximum atomic ratio - Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - - 2.55e-3 * _neighbor_temperature[_qp] + 2.156; - } - else if (neighbor_pressure > limit_pressure) - { - // High pressure region - atomic_fraction = 2. - pow(1. + exp(21.6 - 0.0225 * _neighbor_temperature[_qp] + - (-0.0445 + 7.18e-4 * _neighbor_temperature[_qp]) * - log(max(neighbor_pressure - limit_pressure, 1e-10))), - -1); - } - else if ((neighbor_pressure < limit_pressure) && - (abs(neighbor_pressure - limit_pressure) < tolerance)) - { - // If near the tail of the low pressure , jump to high pressure minimum atomic ratio - atomic_fraction = 1.0; + atomic_fraction = + 2. - + 1.0015 * pow(Ar_Min_HP_fit + exp(24.89 - 2.53e-02 * _neighbor_temperature[_qp] + + (-3.98e-01 + 0.001 * _neighbor_temperature[_qp]) * + log(max(neighbor_pressure - limit_pressure, 1e-10))), + -1); } - else if (neighbor_pressure < limit_pressure) + else if (neighbor_pressure / limit_pressure < 1.05) { - // Upper limit in the low pressure region - Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - - 2.55e-3 * _neighbor_temperature[_qp] + 2.156; // Low pressure region atomic_fraction = Ar_Max_LP_fit - - 10 * pow(0.001 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + + 10 * pow(1e-03 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * log(max(limit_pressure - neighbor_pressure, 1e-10))), -1); } + else + { + // Plateau Region + atomic_fraction = 1.33 - 2.18e-04 * _neighbor_temperature[_qp] + + (1.06e01 - 4.35e-03 * _neighbor_temperature[_qp]) * + log(neighbor_pressure / (tolerance * limit_pressure)); + } // Convert to concentration diff --git a/test/tests/yttrium_hydrogen_system/YHx_PCT.i b/test/tests/yttrium_hydrogen_system/YHx_PCT.i index 0794fa561..90ae93a5c 100644 --- a/test/tests/yttrium_hydrogen_system/YHx_PCT.i +++ b/test/tests/yttrium_hydrogen_system/YHx_PCT.i @@ -22,7 +22,7 @@ reaction_rate_Ea = '${units 1.52 eV -> J}' # Domain size and mesh parameters domain_length = '${units 1 m}' -num_nodes = 100 +num_nodes = 10 # time simulation_time = '${units 1e9 s}' diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index 81a9c58b2..01bbbab29 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -17,7 +17,7 @@ C_to_K = 273.15 # 0 C = 273.15 K temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C temperature_list = [x + 273.15 for x in temperature_list] # K - +tolerance = 1.148 # ============================================================================ # # Extract data from experiments if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder @@ -155,15 +155,28 @@ def p0_lim_func(temperature): plt.close(fig) +# Local helper: minimum AR for the high-pressure branch (same form as used later in script) +def ar_min_high_p(T): + """ + Temperature-dependent minimum atom ratio for the high-pressure branch: + Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 + """ + T = float(T) + return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 + + # ============================================================================ # # Fit the high pressures as a function of temperature def atom_ratio_eq_upper_func(temperature, pressure): - return 2 - ( - 1 + AR_min = ( + -1.01e-6 * temperature**2 + 2.55e-3 * temperature - 0.56166 + ) # AR minimum at high P + return 2 - 1.0015 * ( + AR_min + np.exp( - 21.6 - - 0.0225 * temperature - + (-0.0445 + 7.18 * 10 ** (-4) * temperature) + 24.8902 + - 0.0253 * temperature + + (-0.3981 + 0.001 * temperature) * (np.log(pressure - p0_lim_func(temperature))) ) ) ** (-1) @@ -250,8 +263,8 @@ def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-12) with np.errstate(divide="ignore", invalid="ignore"): - return (1.01e-6 * np.square(T) - 2.55e-3 * T + 2.156) - 10 * ( - 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.830 - 2.69e-3 * T) * np.log(arg)) + return (1.01e-6 * np.square(T) - 2.556e-3 * T + 2.156) - 10 * ( + 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.8296 - 2.69e-3 * T) * np.log(arg)) ) ** (-1) @@ -845,11 +858,15 @@ def color_for_T(T, idx): pressure_mesh, temperature_mesh, atom_ratio_eq_lower_mesh, color="green", alpha=0.3 ) +<<<<<<< HEAD <<<<<<< HEAD ax.set_xlabel("Pressure (Pa)") ======= ax.set_xlabel("Partial Pressure (Pa)") >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +ax.set_xlabel("Pressure (Pa)") +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) ax.set_ylabel("Temperature (K)") ax.set_zlabel("Atom Ratio (-)") ax.set_title( @@ -871,6 +888,7 @@ def color_for_T(T, idx): print("temperature_list", temperature_list) <<<<<<< HEAD +<<<<<<< HEAD # -------------------- Legend collections -------------------- high_data_handles, high_data_labels = [], [] high_fit_handles, high_fit_labels = [], [] @@ -996,11 +1014,17 @@ def ar_max_low_p(T): # Collect handles/labels ======= +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) # -------------------- Legend collections -------------------- >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) high_data_handles, high_data_labels = [], [] high_fit_handles, high_fit_labels = [], [] low_fit_handles, low_fit_labels = [], [] + +# NEW: distinct legend group for Plateau region +plateau_fit_handles, plateau_fit_labels = [], [] + tmap_high_handles, tmap_high_labels = [], [] tmap_low_handles, tmap_low_labels = [], [] @@ -1013,6 +1037,22 @@ def ar_max_low_p(T): # color by temperature color_T = color_for_T(temperature, i) + # Ensure we have arrays + pressures_arr = np.asarray(pressures, dtype=float) + atom_ratios_arr = np.asarray(atom_ratios, dtype=float) + + # -------------------- plot FULL experimental data -------------------- + # CHANGED: swapped axes — x=atom_ratios_arr, y=pressures_arr + sc_all = plt.scatter( + atom_ratios_arr, + pressures_arr, + color=color_T, + s=16, + ) + high_data_handles.append(sc_all) + high_data_labels.append(f"{temperature} K Data") + # -------------------------------------------------------------------------------------------- + index_limit = plateau_positions[temperature]["end_index"] if index_limit is not None: # Select only the values that are above the transition region @@ -1034,20 +1074,10 @@ def ar_max_low_p(T): ) RMSE_values_high[temperature] = RMSE - # Plot the data points - sc_hi = plt.scatter( - pressures_upper, - atom_ratios_upper, - color=color_T, - s=16, - ) - high_data_handles.append(sc_hi) - high_data_labels.append(f"{temperature} K Data") - - # Plot the fit function + # CHANGED: swapped axes — x=fit_values_upper, y=pressures_upper (ln_hi,) = plt.plot( - pressures_upper, fit_values_upper, + pressures_upper, color=color_T, linestyle="-", ) @@ -1380,10 +1410,6 @@ def ar_max_low_p(T): # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) Ar_Max_Low_P_T = ar_max_low_p(temperature) - # Ensure we have arrays - pressures_arr = np.asarray(pressures, dtype=float) - atom_ratios_arr = np.asarray(atom_ratios, dtype=float) - # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) mask = atom_ratios_arr <= Ar_Max_Low_P_T low_p_index = np.where(mask)[0][-1] if np.any(mask) else None @@ -1409,13 +1435,10 @@ def ar_max_low_p(T): ) RMSE_values_low[temperature] = RMSE - # Plot the lower data -- keep plotted, but do NOT include in legend - plt.scatter(pressures_lower, atom_ratios_lower, color=color_T, s=16) - - # Plot the lower fit -- dashed style + color and collect handle + # CHANGED: swapped axes — x=fit_values_lower, y=pressures_lower (ln_lo,) = plt.plot( - pressures_lower, fit_values_lower, + pressures_lower, color=color_T, linestyle="--", label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}", @@ -1424,201 +1447,850 @@ def ar_max_low_p(T): # Include RMSE in low fit legend ordering low_fit_handles.append(ln_lo) low_fit_labels.append(f"{temperature} K Low P Fit RMSE {RMSE:.2f}") -# plot the TMAP8 predictions -error = ( - abs( - TMAP8_prediction_T1273_P3e3_atomic_fraction - - analytical_equation_T1273_P3e3_atomic_fraction - ) - / analytical_equation_T1273_P3e3_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1273_P3e3_pressure, - TMAP8_prediction_T1273_P3e3_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1273_P3e3_temperature} K and {TMAP8_prediction_T1273_P3e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) - -error = ( - abs( - TMAP8_prediction_T1173_P1e3_atomic_fraction - - analytical_equation_T1173_P1e3_atomic_fraction - ) - / analytical_equation_T1173_P1e3_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1173_P1e3_pressure, - TMAP8_prediction_T1173_P1e3_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P1e3_temperature} K and {TMAP8_prediction_T1173_P1e3_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) -error = ( - abs( - TMAP8_prediction_T1173_P1e4_atomic_fraction - - analytical_equation_T1173_P1e4_atomic_fraction - ) - / analytical_equation_T1173_P1e4_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1173_P1e4_pressure, - TMAP8_prediction_T1173_P1e4_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P1e4_temperature} K and {TMAP8_prediction_T1173_P1e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) -error = ( - abs( - TMAP8_prediction_T1173_P5e4_atomic_fraction - - analytical_equation_T1173_P5e4_atomic_fraction - ) - / analytical_equation_T1173_P5e4_atomic_fraction - * 100 -) -h = plt.scatter( - TMAP8_prediction_T1173_P5e4_pressure, - TMAP8_prediction_T1173_P5e4_atomic_fraction, - marker="x", - color="k", - s=90, -) -tmap_high_handles.append(h) -tmap_high_labels.append( - f"{TMAP8_prediction_T1173_P5e4_temperature} K and {TMAP8_prediction_T1173_P5e4_pressure:.2f} Pa prediction (high-fit error: {error:.2f} %)" -) +# -------------------- Combined fit: Low ↔ Plateau ↔ High (by AR thresholds) -------------------- +# Local helper: plateau-region fit (identical to the later section; included here to avoid reordering) +def atom_ratio_plateau_region_fit(T, P): -# plot low-pressure TMAP8 predictions using the lower fit with star marker and collect handles -for item in low_predictions: - T = item["T"] - P = item["P"] - xH = item["xH"] - err = item["error_pct"] + T = float(T) + p0 = float(p0_lim_func(T)) # plateau pressure reference + denom = max(tolerance * p0, 1e-20) + arg = np.maximum(np.asarray(P, dtype=float) / denom, 1e-12) + return (1.325 - 2.177e-04 * T) + (1.056e01 - 4.35e-03 * T) * np.log(arg) - label_txt = ( - f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" - ) - h = plt.scatter(P, xH, marker="*", color="k", s=90) - tmap_low_handles.append(h) - tmap_low_labels.append(label_txt) -plt.xlabel("Partial Pressure (Pa)") -plt.ylabel("Atom Ratio (-)") -plt.xscale("log") -<<<<<<< HEAD -<<<<<<< HEAD -plt.text( - 0.02, - 0.98, - f"TMAP8 prediction RMSPE = {prediction_rmspe:.3f} %", - transform=plt.gca().transAxes, - va="top", - bbox={"facecolor": "white", "alpha": 0.8, "edgecolor": "none"}, -) -plt.legend(bbox_to_anchor=(1.1, 1.05)) -======= ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -======= -# CHANGED: swapped axis labels and moved log scale to y-axis -plt.xlabel("Atom Ratio (-)") -plt.ylabel("Pressure (Pa)") -plt.yscale("log") ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) -======= ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -plt.grid(True) -plt.tight_layout() +# Local helper: minimum AR for the high-pressure branch (same form as used later in script) +def ar_min_high_p(T): + """ + Temperature-dependent minimum atom ratio for the high-pressure branch: + Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 + """ + T = float(T) + return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 -# -------------------- Legend assembly (single column, ordered groups) -------------------- -combined_handles = [] -combined_labels = [] -# 1) High Pressure: Data, then Fit -for h, l in zip(high_data_handles, high_data_labels): - combined_handles.append(h) - combined_labels.append(l) -for h, l in zip(high_fit_handles, high_fit_labels): - combined_handles.append(h) - combined_labels.append(l) +# Helper: branch selection for a single (T, P) using same domain + AR-threshold rules +def select_branch(T, P): + T = float(T) + P = float(P) + p0_T = float(p0_lim_func(T)) -# NEW: Plateau region fits (distinct group, shown in between) -for h, l in zip(plateau_fit_handles, plateau_fit_labels): - combined_handles.append(h) - combined_labels.append(l) + # Evaluate the three branches at this point + AR_low = atom_ratio_eq_lower_func(T, np.array([P])) + AR_high = atom_ratio_eq_upper_func(T, np.array([P])) + AR_plateau = atom_ratio_plateau_region_fit(T, np.array([P])) -# NEW: TMAP8 Plateau predictions (keep alongside plateau fits) -for h, l in zip(tmap_plat_handles, tmap_plat_labels): - combined_handles.append(h) - combined_labels.append(l) + AR_low = AR_low[0] if np.size(AR_low) else np.nan + AR_high = AR_high[0] if np.size(AR_high) else np.nan + AR_plateau = AR_plateau[0] if np.size(AR_plateau) else np.nan -# 2) TMAP8 High -for h, l in zip(tmap_high_handles, tmap_high_labels): - combined_handles.append(h) - combined_labels.append(l) + # Thresholds + AR_low_max = ar_max_low_p(T) + AR_high_min = ar_min_high_p(T) -# 3) Low Pressure: Fit only (no Low Data legend) -for h, l in zip(low_fit_handles, low_fit_labels): - combined_handles.append(h) - combined_labels.append(l) + # Domains + is_low_dom = (P / p0_T) < tolerance + is_high_dom = (P / p0_T) > tolerance -# 4) TMAP8 Low -for h, l in zip(tmap_low_handles, tmap_low_labels): - combined_handles.append(h) - combined_labels.append(l) + use_low = np.isfinite(AR_low) and is_low_dom and (AR_low <= AR_low_max) + use_high = np.isfinite(AR_high) and is_high_dom and (AR_high >= AR_high_min) + use_plat = ( + np.isfinite(AR_plateau) + and (AR_plateau > AR_low_max) + and (AR_plateau < AR_high_min) + ) -# Reserve a bit of margin on the right side for the outside legend -plt.subplots_adjust(right=0.78) + if use_low: + return "low" + if use_high: + return "high" + return "plateau" -legend = plt.legend( - combined_handles, - combined_labels, - ncols=1, - loc="center left", # anchor the center-left of the legend... - bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y - fontsize=8, - frameon=True, - borderaxespad=0.0, # reduce extra padding between axes and legend -) -<<<<<<< HEAD -plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) -plt.close(fig) +# Create a unified pressure span for this temperature (covering the experimental range) +Pmin = max(np.nanmin(np.asarray(pressures, dtype=float)), 1e-12) +Pmax = np.nanmax(np.asarray(pressures, dtype=float)) +if np.isfinite(Pmin) and np.isfinite(Pmax) and Pmax > Pmin: + P_line = np.logspace(np.log10(Pmin), np.log10(Pmax), 400) +else: + # Fallback to a reasonable span around p0 if experimental range is odd + p0_T = float(p0_lim_func(temperature)) + P_line = np.logspace(np.log10(max(p0_T / 10.0, 1e-12)), np.log10(p0_T * 10.0), 400) -# print the High RMSE values for each temperature -print("temperatures (K) and RMSE High values: ", RMSE_values_high) +# Compute fits on their natural domains +p0_T = float(p0_lim_func(temperature)) +AR_low_line = np.full_like(P_line, np.nan, dtype=float) +AR_high_line = np.full_like(P_line, np.nan, dtype=float) +AR_plateau_line = np.full_like(P_line, np.nan, dtype=float) -# print the average RMSE value -average_rmse = ( - np.mean(list(RMSE_values_high.values())) if len(RMSE_values_high) > 0 else np.nan -) -print( - f"Average RMSE (High): {average_rmse:.2f}" - if np.isfinite(average_rmse) - else "Average RMSE (High): n/a" +# Low-branch (domain) +mask_low_domain = (P_line / p0_T) < tolerance +AR_low_line[mask_low_domain] = atom_ratio_eq_lower_func( + temperature, P_line[mask_low_domain] ) -# print the Low RMSE values for each temperature -print("temperatures (K) and RMSE Low values: ", RMSE_values_low) - +# Plateau branch (defined for all P, will be clipped by AR thresholds) +AR_plateau_line[:] = atom_ratio_plateau_region_fit(temperature, P_line) + +# High-branch (domain) +mask_high_domain = (P_line / p0_T) > tolerance +AR_high_line[mask_high_domain] = atom_ratio_eq_upper_func( + temperature, P_line[mask_high_domain] +) + +# Thresholds for switching +AR_low_max = ar_max_low_p(temperature) # upper bound for low branch +AR_high_min = 1.0 # lower bound for high branch + +# Apply switching by AR thresholds (and domains) on line spans +mask_low_use = np.isfinite(AR_low_line) & (AR_low_line <= AR_low_max) +mask_plat_use = ( + np.isfinite(AR_plateau_line) + & (AR_plateau_line > AR_low_max) + & (AR_plateau_line < AR_high_min) +) +mask_high_use = np.isfinite(AR_high_line) & (AR_high_line >= AR_high_min) + +# --- Also compute switching masks on the experimental data, for RMSE --- +pred_low_data = atom_ratio_eq_lower_func(temperature, pressures_arr) +pred_high_data = atom_ratio_eq_upper_func(temperature, pressures_arr) +pred_plateau_data = atom_ratio_plateau_region_fit(temperature, pressures_arr) + +mask_low_use_data = ( + np.isfinite(pred_low_data) + & ((pressures_arr / p0_T) < tolerance) + & (pred_low_data <= AR_low_max) +) +mask_high_use_data = ( + np.isfinite(pred_high_data) + & ((pressures_arr / p0_T) > tolerance) + & (pred_high_data >= AR_high_min) +) +mask_plat_use_data = ( + np.isfinite(pred_plateau_data) + & (pred_plateau_data > AR_low_max) + & (pred_plateau_data < AR_high_min) +) + +# --- RMSEs computed with the same switch (on EXP points) --- +RMSE_low = np.nan +RMSE_high = np.nan +if np.any(mask_low_use_data): + RMSE_low = np.sqrt( + np.mean( + (atom_ratios_arr[mask_low_use_data] - pred_low_data[mask_low_use_data]) ** 2 + ) + ) + RMSE_values_low[temperature] = RMSE_low +if np.any(mask_high_use_data): + RMSE_high = np.sqrt( + np.mean( + (atom_ratios_arr[mask_high_use_data] - pred_high_data[mask_high_use_data]) + ** 2 + ) + ) + RMSE_values_high[temperature] = RMSE_high + +# Plot the three segments (capture handles for legend) +# CHANGED: swapped axes in both plot calls — x=AR_*_line, y=P_line +ln_lo = ln_plat = ln_hi = None +if np.any(mask_low_use): + (ln_lo,) = plt.plot( + AR_low_line[mask_low_use], + P_line[mask_low_use], + color=color_T, + linestyle="--", + linewidth=1.8, + label=( + f"{temperature} K Low P Fit RMSE {RMSE_low:.2f}" + if np.isfinite(RMSE_low) + else f"{temperature} K Low P Fit RMSE n/a" + ), + ) +if np.any(mask_high_use): + (ln_hi,) = plt.plot( + AR_high_line[mask_high_use], + P_line[mask_high_use], + color=color_T, + linestyle="-", + linewidth=1.8, + label=( + f"{temperature} K High P Fit RMSE {RMSE_high:.2f}" + if np.isfinite(RMSE_high) + else f"{temperature} K High P Fit RMSE n/a" + ), + ) + +# Collect handles for legends (respect your grouping scheme) +if ln_hi is not None: + high_fit_handles.append(ln_hi) + high_fit_labels.append( + f"{temperature} K High P Fit RMSE {RMSE_high:.2f}" + if np.isfinite(RMSE_high) + else f"{temperature} K High P Fit RMSE n/a" + ) + +if ln_plat is not None: + plateau_fit_handles.append(ln_plat) + plateau_fit_labels.append(f"{temperature} K Plateau Fit") + +if ln_lo is not None: + low_fit_handles.append(ln_lo) + low_fit_labels.append( + f"{temperature} K Low P Fit RMSE {RMSE_low:.2f}" + if np.isfinite(RMSE_low) + else f"{temperature} K Low P Fit RMSE n/a" + ) + +# -------------------- TMAP8 predictions: classify by the same switch -------------------- +# NEW: distinct legend group for Plateau TMAP (to mirror the plateau fits group) +tmap_plat_handles, tmap_plat_labels = [], [] + + +def add_tmap_point(T, P, xH): + branch = select_branch(T, P) + # Reference value from the proper branch + if branch == "low": + ref = atom_ratio_eq_lower_func(T, np.array([P]))[0] + err = ( + (abs(xH - ref) / ref * 100.0) + if (np.isfinite(ref) and ref != 0.0) + else np.nan + ) + # CHANGED: swapped axes — x=xH, y=P + h = plt.scatter(xH, P, marker="*", color="k", s=90) + tmap_low_handles.append(h) + tmap_low_labels.append( + f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + ) + elif branch == "high": + ref = atom_ratio_eq_upper_func(T, np.array([P]))[0] + err = ( + (abs(xH - ref) / ref * 100.0) + if (np.isfinite(ref) and ref != 0.0) + else np.nan + ) + # CHANGED: swapped axes — x=xH, y=P + h = plt.scatter(xH, P, marker="x", color="k", s=90) + tmap_high_handles.append(h) + tmap_high_labels.append( + f"{T} K and {P:.2f} Pa prediction (high-fit error: {err:.2f} %)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (high-fit error: n/a)" + ) + else: # plateau + ref = atom_ratio_plateau_region_fit(T, np.array([P]))[0] + err = ( + (abs(xH - ref) / ref * 100.0) + if (np.isfinite(ref) and ref != 0.0) + else np.nan + ) + # CHANGED: swapped axes — x=xH, y=P + h = plt.scatter(xH, P, marker="o", color="k", s=90) + tmap_plat_handles.append(h) + tmap_plat_labels.append( + f"{T} K and {P:.2f} Pa prediction (plateau-fit error: {err:.2f} %)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (plateau-fit error: n/a)" + ) + + +# Existing specific TMAP8 points (auto-classified now) +add_tmap_point( + TMAP8_prediction_T1273_P3e3_temperature, + TMAP8_prediction_T1273_P3e3_pressure, + TMAP8_prediction_T1273_P3e3_atomic_fraction, +) + +add_tmap_point( + TMAP8_prediction_T1173_P1e3_temperature, + TMAP8_prediction_T1173_P1e3_pressure, + TMAP8_prediction_T1173_P1e3_atomic_fraction, +) + +add_tmap_point( + TMAP8_prediction_T1173_P1e4_temperature, + TMAP8_prediction_T1173_P1e4_pressure, + TMAP8_prediction_T1173_P1e4_atomic_fraction, +) + +add_tmap_point( + TMAP8_prediction_T1173_P5e4_temperature, + TMAP8_prediction_T1173_P5e4_pressure, + TMAP8_prediction_T1173_P5e4_atomic_fraction, +) + +# Existing low-predictions loop (also auto-classified; will fall into low/plateau/high groups as appropriate) +for item in low_predictions: + T = item["T"] + P = item["P"] + xH = item["xH"] + add_tmap_point(T, P, xH) + +<<<<<<< HEAD + label_txt = ( + f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" + if np.isfinite(err) + else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + ) + h = plt.scatter(P, xH, marker="*", color="k", s=90) + tmap_low_handles.append(h) + tmap_low_labels.append(label_txt) + +plt.xlabel("Partial Pressure (Pa)") +plt.ylabel("Atom Ratio (-)") +plt.xscale("log") +<<<<<<< HEAD +<<<<<<< HEAD +plt.text( + 0.02, + 0.98, + f"TMAP8 prediction RMSPE = {prediction_rmspe:.3f} %", + transform=plt.gca().transAxes, + va="top", + bbox={"facecolor": "white", "alpha": 0.8, "edgecolor": "none"}, +) +plt.legend(bbox_to_anchor=(1.1, 1.05)) +======= +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) +# CHANGED: swapped axis labels and moved log scale to y-axis +plt.xlabel("Atom Ratio (-)") +plt.ylabel("Pressure (Pa)") +plt.yscale("log") +<<<<<<< HEAD +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) +======= +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) +plt.grid(True) +plt.tight_layout() + +# -------------------- Legend assembly (single column, ordered groups) -------------------- +combined_handles = [] +combined_labels = [] + +# 1) High Pressure: Data, then Fit +for h, l in zip(high_data_handles, high_data_labels): + combined_handles.append(h) + combined_labels.append(l) +for h, l in zip(high_fit_handles, high_fit_labels): + combined_handles.append(h) + combined_labels.append(l) + +# NEW: Plateau region fits (distinct group, shown in between) +for h, l in zip(plateau_fit_handles, plateau_fit_labels): + combined_handles.append(h) + combined_labels.append(l) + +# NEW: TMAP8 Plateau predictions (keep alongside plateau fits) +for h, l in zip(tmap_plat_handles, tmap_plat_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 2) TMAP8 High +for h, l in zip(tmap_high_handles, tmap_high_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 3) Low Pressure: Fit only (no Low Data legend) +for h, l in zip(low_fit_handles, low_fit_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 4) TMAP8 Low +for h, l in zip(tmap_low_handles, tmap_low_labels): + combined_handles.append(h) + combined_labels.append(l) + +# Reserve a bit of margin on the right side for the outside legend +plt.subplots_adjust(right=0.78) + +legend = plt.legend( + combined_handles, + combined_labels, + ncols=1, + loc="center left", # anchor the center-left of the legend... + bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y + fontsize=8, + frameon=True, + borderaxespad=0.0, # reduce extra padding between axes and legend +) + +<<<<<<< HEAD +<<<<<<< HEAD +plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) +plt.close(fig) + +# print the High RMSE values for each temperature +print("temperatures (K) and RMSE High values: ", RMSE_values_high) + +# print the average RMSE value +average_rmse = ( + np.mean(list(RMSE_values_high.values())) if len(RMSE_values_high) > 0 else np.nan +) +print( + f"Average RMSE (High): {average_rmse:.2f}" + if np.isfinite(average_rmse) + else "Average RMSE (High): n/a" +) + +# print the Low RMSE values for each temperature +print("temperatures (K) and RMSE Low values: ", RMSE_values_low) + +# print the average RMSE value +average_rmse = ( + np.mean(list(RMSE_values_low.values())) if len(RMSE_values_low) > 0 else np.nan +) +print( + f"Average RMSE (Low): {average_rmse:.2f}" + if np.isfinite(average_rmse) + else "Average RMSE (Low): n/a" +) + + +# ------------------------------------------------------------------------------ +# Raw plot (experimental data only) +# ------------------------------------------------------------------------------ + +fig = plt.figure(figsize=(10, 6)) + +for i, expData in enumerate(list_expData): + # Get temperature and (optional) color mapping if available + T = expData["Temperature (K)"].iloc[0] + try: + color_T = color_for_T(T, i) # uses the temp-color palette if defined earlier + except NameError: + color_T = None # fallback: let Matplotlib choose default colors + + # Scatter (Atom Ratio vs Partial Pressure) and connecting line + x = expData["Atom Ratio (-)"].values + y = expData["Partial Pressure (Pa)"].values + + plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) + plt.plot(x, y, color=color_T) + +plt.yscale("log") +plt.xlabel("Atom Ratio (-)") +plt.ylabel("Pressure (Pa)") +plt.grid(True) +plt.legend() +plt.tight_layout() +plt.savefig("YHx_PCT_Data.png", dpi=300) +plt.close(fig) + +# ------------------------------------------------------------------------------ +# Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line +# + Ar_Min_High_P(T) dashed line, with two legends: +# - temperature legend outside-top +# - fit legend inside +# ------------------------------------------------------------------------------ + +fig = plt.figure(figsize=(10, 6)) +ax = plt.gca() + + +# --- Provided low-pressure AR limit function --- +def ar_max_low_p(T): + """ + Temperature-dependent maximum atom ratio for the low-pressure branch: + Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 + """ + T = float(T) + return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 + + +# --- Provided high-pressure AR minimum function --- +def ar_min_high_p(T): + """ + Temperature-dependent minimum atom ratio for the high-pressure branch: + Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 + """ + T = float(T) + return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 + + +# Collect for dashed lines (x: atom ratio threshold, y: plateau pressure) +ar_max_x, ar_max_y, temp_order = [], [], [] +ar_min_x, ar_min_y = [], [] + +# Collect temperature plot handles for the outside legend +temp_handles, temp_labels = [], [] + +for i, expData in enumerate(list_expData): + # Temperature and color + T = float(expData["Temperature (K)"].iloc[0]) + try: + color_T = color_for_T(T, i) # if defined earlier + except NameError: + color_T = None + + # Experimental curves: Atom Ratio vs Partial Pressure (lines only) + x = expData["Atom Ratio (-)"].values.astype(float) + y = expData["Partial Pressure (Pa)"].values.astype(float) + + # Plot experimental as solid lines (no scatter) + (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") + temp_handles.append(ln_temp) + temp_labels.append(f"{int(T)} K") + + # Build dashed line points for this temperature + # Use the same plateau pressure fit (p0_lim_func) for the y-values + p0_T = float(p0_lim_func(T)) + ar_max_x.append(ar_max_low_p(T)) + ar_max_y.append(p0_T) + + ar_min_x.append(ar_min_high_p(T)) + ar_min_y.append(p0_T) + + temp_order.append(T) + +# Sort dashed lines by temperature to ensure clean curves +order = np.argsort(np.array(temp_order)) +ar_max_x = np.array(ar_max_x)[order] +ar_max_y = np.array(ar_max_y)[order] +ar_min_x = np.array(ar_min_x)[order] +ar_min_y = np.array(ar_min_y)[order] + +# Plot the dashed lines +(ar_max_handle,) = ax.plot( + ar_max_x, + ar_max_y, + linestyle="--", + color="k", + linewidth=1.6, + label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", +) +(ar_min_handle,) = ax.plot( + ar_min_x, + ar_min_y, + linestyle="--", + color="purple", + linewidth=1.6, + label="Fitted Minimum Atomic Ratio in the High‑Pressure Regime", +) + +# Axes formatting +ax.set_yscale("log") +ax.set_xlabel("Atom Ratio (-)") +ax.set_ylabel("Pressure (Pa)") +ax.grid(True, which="both", linestyle=":", alpha=0.6) + +# -------------------- Legends -------------------- +# 1) Outside-top temperature legend (use fig.legend and leave margin at top) +ncols_temp = min(len(temp_handles), 5) # choose a sensible number of columns +legend_temp = fig.legend( + temp_handles, + temp_labels, + ncols=ncols_temp, + loc="upper center", + bbox_to_anchor=(0.5, 1.06), + fontsize=9, + frameon=True, +) + +# Make room at the top for the outside legend +plt.tight_layout(rect=[0, 0, 1, 0.94]) + +# 2) Inside axes legend for both dashed fits +legend_ar = ax.legend( + handles=[ar_max_handle, ar_min_handle], + labels=[ + "Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", + "Fitted Minimum Atomic Ratio in the High‑Pressure Regime", + ], + loc="best", + fontsize=9, + frameon=True, +) + +# --- Annotate the equations on the axes (top-left corner) --- +eqn_max = r"Ar$_{\rm Max,LowP}$(T) = 1.01×10$^{-6}$·T$^2$ − 2.55×10$^{-3}$·T + 2.156" +eqn_min = r"Ar$_{\rm Min,HighP}$(T) = −1.01×10$^{-6}$·T$^2$ + 2.55×10$^{-3}$·T − 0.5616" +ax.text(0.02, 0.97, eqn_max, transform=ax.transAxes, fontsize=9, va="top", color="k") +ax.text( + 0.02, 0.90, eqn_min, transform=ax.transAxes, fontsize=9, va="top", color="purple" +) + +# Save +plt.savefig("YHx_PCT_Plateau_EndPoints_comparison.png", dpi=300, bbox_inches="tight") +plt.close(fig) + + +# ------------------------------------------------------------------------------ +# PLOTTING THE PLATEAU REGION FIT VERSUS PCT DATA +# ------------------------------------------------------------------------------ +import numpy as np +import matplotlib.pyplot as plt + + +# --- Plateau-region log-linear fit (your function) --- +def atom_ratio_plateau_region_fit(T, P): + T = float(T) + p0 = float(p0_lim_func(T)) # plateau pressure reference + denom = max(tolerance * p0, 1e-20) + arg = np.maximum(np.asarray(P, dtype=float) / denom, 1e-12) + return (1.325 - 2.177e-04 * T) + (3.495 - 1.44e-03 * T) * np.log(arg) + + +# ---------------------- Compute AR bounds ---------------------------- + +# Use the minimum temperature across datasets for the lower bound +all_T = [float(expData["Temperature (K)"].iloc[0]) for expData in list_expData] +min_T = float(np.min(all_T)) +max_T = float(np.max(all_T)) +ar_lower = float(ar_max_low_p(min_T)) +ar_upper = float(ar_min_high_p(max_T)) + +# ---------------------- Plotting ---------------------------- + +fig, ax = plt.subplots(figsize=(10, 8)) + +full_color = (0.55, 0.55, 0.55, 0.30) +fit_linewidth = 2.2 + +for i, expData in enumerate(list_expData): + + T = float(expData["Temperature (K)"].iloc[0]) + + try: + color_T = color_for_T(T, i) + except NameError: + color_T = None + + # --- Experimental data (scatter) UNCHANGED --- + AR = expData["Atom Ratio (-)"].values.astype(float) + P = expData["Partial Pressure (Pa)"].values.astype(float) + ax.scatter(AR, P, s=10, alpha=full_color[3], color=full_color[:3]) + + # --- Fitted curve (plateau-region model), CLIPPED to [ar_lower, ar_upper] --- + p0_T = float(p0_lim_func(T)) + + # Pressure span around p0(T); adjust factors to widen/narrow window if needed + P_line = np.logspace( + np.log10(max(p0_T / 2.5, 1e-12)), np.log10(max(p0_T * 2.5, 1e-12)), 400 + ) + + AR_line = atom_ratio_plateau_region_fit(T, P_line) + + # Clip the fit curve to the requested AR range only + mask_fit = np.isfinite(AR_line) & (AR_line >= ar_lower) & (AR_line <= ar_upper) + if np.any(mask_fit): + ax.plot( + AR_line[mask_fit], + P_line[mask_fit], + "-", + linewidth=fit_linewidth, + color=color_T, + label=f"{int(T)} K", + ) + + +# ---------------------- Axes & styling ---------------------------- +ax.set_yscale("log") +ax.set_ylabel("Pressure (Pa)") +ax.set_xlabel("Atom Ratio (–)") +ax.set_title( + "Plateau-Region AR(P,T): Fit Curves Clipped to Specified AR Range\n(Experimental Data Unchanged)" +) +ax.grid(True, which="both", ls="--", alpha=0.4) + +ax.legend(bbox_to_anchor=(1.04, 1.0), fontsize=9) +plt.tight_layout() + +# --- Equation textbox (fit model) --- +eqn_text = ( + r"$\mathrm{AR}(P,T) = (1.325 - 2.177\times 10^{-4}\,T)" + r" + (5.265 - 2.17\times 10^{-3}\,T)\,\ln\!\left(\frac{P}{1.10\,p_0(T)}\right)$" + "\n" + rf"Fit shown only for $AR \in [{ar_lower:.3f},\,{ar_upper:.3f}]$ (lower bound at $T_{{\min}}={min_T:.0f}\,\mathrm{{K}}$)" +) +ax.text( + 0.02, + 0.98, + eqn_text, + transform=ax.transAxes, + fontsize=10, + va="top", + ha="left", + color="black", + bbox=dict( + boxstyle="round", facecolor="white", alpha=0.85, edgecolor="gray", pad=0.35 + ), +) + +# Save & show +plt.savefig("YHx_PCT_AR_plateau_fit.png", dpi=300, bbox_inches="tight") +plt.close(fig) + + +""" +• Plots exp scatter vs TMAP8 dashed +• Calculates MAPE on overlapping atomic‑ratio range +""" + +from pathlib import Path + +gold_dir = os.path.join(folderPath, "gold") + +EPS = 1e-12 + + +def compute_mape(ar_t, p_t, ar_e, p_e): + # Sort the TMAP8 curve + ar_t = ar_t[np.argsort(ar_t)] + p_t = p_t[np.argsort(ar_t)] + # Sort the Experimental curve + ar_e = ar_e[np.argsort(ar_e)] + p_e = p_e[np.argsort(p_e)] + + # Determine the overlapping x-range between the two curves + lo = max(ar_e.min(), ar_t.min()) + hi = min(ar_e.max(), ar_t.max()) + + # Keep only experimental points that fall within the overlapping range + mask = (ar_e >= lo) & (ar_e <= hi) + ar_e2 = ar_e[mask] + p_e2 = p_e[mask] + + # Interpolate experimental curve values at the x-locations of TMAP8 curves + p_interp = np.interp(ar_e2, ar_t, p_t) + return np.mean(np.abs((p_interp - p_e2) / p_e2)) * 100 + + +fig, ax = plt.subplots(figsize=(12, 8)) + + +for i, Tk in enumerate(temperature_list): + + exp_subset = list_expData[i] # get the correct experimental data + + ar_exp = exp_subset["Atom Ratio (-)"].to_numpy() + p_exp = exp_subset["Partial Pressure (Pa)"].to_numpy() + + # Clean experimental arrays + mask_e = np.isfinite(ar_exp) & np.isfinite(p_exp) & (p_exp > EPS) + ar_exp, p_exp = ar_exp[mask_e], p_exp[mask_e] + ord_e = np.argsort(ar_exp) + ar_exp, p_exp = ar_exp[ord_e], p_exp[ord_e] + + # --------------------------- + # Load TMAP8 + # --------------------------- + tmap_name = f"YHx_PCT_Low_to_High_{int(Tk)}K.csv" + tmap_path = os.path.join(gold_dir, tmap_name) + df_tmap = pd.read_csv(tmap_path) + + ar_tmap = ( + df_tmap["atomic_fraction_H_enclosure_2_at_interface"].astype(float).to_numpy() + ) + p_tmap = df_tmap["pressure_H2_enclosure_1_at_interface"].astype(float).to_numpy() + + mask = np.isfinite(ar_tmap) & np.isfinite(p_tmap) & (p_tmap > 1e-12) + ar_tmap = ar_tmap[mask] + p_tmap = p_tmap[mask] + + # --------------------------- + # MAPE + # --------------------------- + mape = compute_mape(ar_tmap, p_tmap, ar_exp, p_exp) + + # --- Plot --- + ax.scatter(ar_exp, p_exp, s=28, label=f"Exp {int(Tk)}.15 K") + order = np.argsort(ar_tmap) + ax.plot( + ar_tmap[order], + p_tmap[order], + ls="--", + lw=2.0, + label=f"TMAP8 {int(Tk)}.15 K (err={mape:.2f}%)", + ) + +# --- Finalize figure --- +ax.set_yscale("log") +ax.set_xlabel("Atom Ratio (–)") +ax.set_ylabel("Pressure (Pa)") +ax.grid(True, which="both", ls="--", alpha=0.6) +ax.legend(fontsize=9, loc="best", ncol=2) +fig.tight_layout() + +fig.savefig("PCT_all_temperatures_experimental_vs_TMAP8_YHx.png", dpi=300) + +# -------------------- Legend assembly (single column, ordered groups) -------------------- +combined_handles = [] +combined_labels = [] + +# 1) High Pressure: Data, then Fit +for h, l in zip(high_data_handles, high_data_labels): + combined_handles.append(h) + combined_labels.append(l) +for h, l in zip(high_fit_handles, high_fit_labels): + combined_handles.append(h); combined_labels.append(l) + +# 2) TMAP8 High +for h, l in zip(tmap_high_handles, tmap_high_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 3) Low Pressure: Fit only (no Low Data legend) +for h, l in zip(low_fit_handles, low_fit_labels): + combined_handles.append(h) + combined_labels.append(l) + +# 4) TMAP8 Low +for h, l in zip(tmap_low_handles, tmap_low_labels): + combined_handles.append(h) + combined_labels.append(l) + +# Reserve a bit of margin on the right side for the outside legend +plt.subplots_adjust(right=0.78) + +legend = plt.legend( + combined_handles, + combined_labels, + ncols=1, + loc="center left", # anchor the center-left of the legend... + bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y + fontsize=8, + frameon=True, + borderaxespad=0.0, # reduce extra padding between axes and legend +) + +# Optional: tidy the internal layout of the legend entries +try: + legend._legend_box.align = "left" +except Exception: + pass +======= +>>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) + +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) +plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) +plt.close(fig) + +# print the High RMSE values for each temperature +print("temperatures (K) and RMSE High values: ", RMSE_values_high) + +# print the average RMSE value +average_rmse = ( + np.mean(list(RMSE_values_high.values())) if len(RMSE_values_high) > 0 else np.nan +) +print( + f"Average RMSE (High): {average_rmse:.2f}" + if np.isfinite(average_rmse) + else "Average RMSE (High): n/a" +) + +# print the Low RMSE values for each temperature +print("temperatures (K) and RMSE Low values: ", RMSE_values_low) + # print the average RMSE value average_rmse = ( np.mean(list(RMSE_values_low.values())) if len(RMSE_values_low) > 0 else np.nan @@ -1996,200 +2668,6 @@ def compute_mape(ar_t, p_t, ar_e, p_e): fig.tight_layout() fig.savefig("PCT_all_temperatures_experimental_vs_TMAP8_YHx.png", dpi=300) - -# -------------------- Legend assembly (single column, ordered groups) -------------------- -combined_handles = [] -combined_labels = [] - -# 1) High Pressure: Data, then Fit -for h, l in zip(high_data_handles, high_data_labels): - combined_handles.append(h) - combined_labels.append(l) -for h, l in zip(high_fit_handles, high_fit_labels): - combined_handles.append(h); combined_labels.append(l) - -# 2) TMAP8 High -for h, l in zip(tmap_high_handles, tmap_high_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 3) Low Pressure: Fit only (no Low Data legend) -for h, l in zip(low_fit_handles, low_fit_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 4) TMAP8 Low -for h, l in zip(tmap_low_handles, tmap_low_labels): - combined_handles.append(h) - combined_labels.append(l) - -# Reserve a bit of margin on the right side for the outside legend -plt.subplots_adjust(right=0.78) - -legend = plt.legend( - combined_handles, - combined_labels, - ncols=1, - loc="center left", # anchor the center-left of the legend... - bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y - fontsize=8, - frameon=True, - borderaxespad=0.0, # reduce extra padding between axes and legend -) - -# Optional: tidy the internal layout of the legend entries -try: - legend._legend_box.align = "left" -except Exception: - pass -======= ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) - -plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) -plt.close(fig) - -# print the High RMSE values for each temperature -print("temperatures (K) and RMSE High values: ", RMSE_values_high) - -# print the average RMSE value -average_rmse = np.mean(list(RMSE_values_high.values())) -print(f"Average RMSE: {average_rmse:.2f}") - - -# print the Low RMSE values for each temperature -print("temperatures (K) and RMSE Low values: ", RMSE_values_low) - -# print the average RMSE value -average_rmse = np.mean(list(RMSE_values_low.values())) -print(f"Average RMSE: {average_rmse:.2f}") - - -# ------------------------------------------------------------------------------ -# Raw plot (experimental data only) -# ------------------------------------------------------------------------------ - -fig = plt.figure(figsize=(10, 6)) - -for i, expData in enumerate(list_expData): - # Get temperature and (optional) color mapping if available - T = expData["Temperature (K)"].iloc[0] - try: - color_T = color_for_T(T, i) # uses the temp-color palette if defined earlier - except NameError: - color_T = None # fallback: let Matplotlib choose default colors - - # Scatter (Atom Ratio vs Partial Pressure) and connecting line - x = expData["Atom Ratio (-)"].values - y = expData["Partial Pressure (Pa)"].values - - plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) - plt.plot(x, y, color=color_T) - -plt.yscale("log") -plt.xlabel("Atom Ratio (-)") -plt.ylabel("Partial Pressure (Pa)") -plt.grid(True) -plt.legend() -plt.tight_layout() -plt.savefig("YHx_PCT_Data.png", dpi=300) -plt.close(fig) - - -# ------------------------------------------------------------------------------ -# Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line -# with two legends: temperature legend outside-top, ar-max fit legend inside -# ------------------------------------------------------------------------------ - -fig = plt.figure(figsize=(10, 6)) -ax = plt.gca() - - -# If not already defined earlier in your script: -def ar_max_low_p(T): - """ - Temperature-dependent maximum atom ratio for the low-pressure branch: - Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 - """ - T = float(T) - return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 - - -# Collect for the dashed line (x: atom ratio threshold, y: plateau pressure) -ar_line_x, ar_line_y, temp_order = [], [], [] - -# Collect temperature plot handles for the outside legend -temp_handles, temp_labels = [], [] - -for i, expData in enumerate(list_expData): - # Temperature and color - T = float(expData["Temperature (K)"].iloc[0]) - try: - color_T = color_for_T(T, i) # if defined earlier - except NameError: - color_T = None - - # Experimental curves: Atom Ratio vs Partial Pressure (lines only) - x = expData["Atom Ratio (-)"].values.astype(float) - y = expData["Partial Pressure (Pa)"].values.astype(float) - - # Plot experimental as solid lines (no scatter) - (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") - temp_handles.append(ln_temp) - temp_labels.append(f"{int(T)} K") - - # Build dashed line point for this temperature - ar_line_x.append(ar_max_low_p(T)) - ar_line_y.append(float(p0_lim_func(T))) # plateau pressure fit - temp_order.append(T) - -# Sort dashed line by temperature to ensure a clean curve -order = np.argsort(np.array(temp_order)) -ar_line_x = np.array(ar_line_x)[order] -ar_line_y = np.array(ar_line_y)[order] - -# Plot the dashed line (ar max vs plateau p0) -(ar_handle,) = ax.plot( - ar_line_x, - ar_line_y, - linestyle="--", - color="k", - linewidth=1.6, - label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", -) - -# Axes formatting -ax.set_yscale("log") -ax.set_xlabel("Atom Ratio (-)") -ax.set_ylabel("Partial Pressure (Pa)") -ax.grid(True) - -# -------------------- Legends -------------------- -# 1) Outside-top temperature legend (use fig.legend and leave margin at top) -ncols_temp = min(len(temp_handles), 5) # choose a sensible number of columns -legend_temp = fig.legend( - temp_handles, - temp_labels, - ncols=ncols_temp, - loc="upper center", - bbox_to_anchor=(0.5, 1.06), - fontsize=9, - frameon=True, -) - -# Make room at the top for the outside legend -plt.tight_layout(rect=[0, 0, 1, 0.94]) - -# 2) Inside axes legend for the dashed Ar_Max_Low_P fit -legend_ar = ax.legend( - handles=[ar_handle], - labels=["Fitted Maximum Atomic Ratio in the Low‑Pressure Regime"], - loc="best", - fontsize=9, - frameon=True, -) - -# Save -plt.savefig("YHx_PCT_Data_Vs_ArMaxFit.png", dpi=300, bbox_inches="tight") plt.close(fig) # print the RMSE values for each temperature diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e3_out.csv index 1743d926a..9e7cc8717 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e3_out.csv @@ -1,5 +1,6 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,1.55,0.10252086693324,37668.875,0.20504173386647,75337.75,0.00074702638750261,37668.977520867,1000,1000,1173.15 +<<<<<<< HEAD 10,1.550000769607,0.10124047154326,37668.876349729,0.19614240347298,75337.787406748,0.00071460337348663,37668.977590201,987.51088019171,956.5974681072,1173.15 21,1.5500012477526,0.10078767269189,37668.877188297,0.19614265838736,75337.810647016,0.00071460419199241,37668.97797597,983.09422956333,956.59871133889,1173.15 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+772088792.15881,1.539366200843,0.10252086690668,37410.447095987,0.20504173381336,74820.894191973,0.00074960214124858,37410.549616854,999.99999974096,999.99999974096,1173.15 +782088792.15881,1.5393662008441,0.10252086690702,37410.447096013,0.20504173381404,74820.894192026,0.0007496021412508,37410.54961688,999.99999974427,999.99999974427,1173.15 +792088792.15881,1.5393662008451,0.10252086690735,37410.447096039,0.2050417338147,74820.894192078,0.00074960214125296,37410.549616906,999.9999997475,999.9999997475,1173.15 +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e4_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e4_out.csv index 237425e90..02cc6900d 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e4_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e4_out.csv @@ -1,6 +1,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,1.65,1.0252086693324,40099.125,2.0504173386647,80198.25,0.0072403543217294,40100.150208669,10000,10000,1173.15 <<<<<<< HEAD +<<<<<<< HEAD 4.2391158275216e-05,1.6500288669491,0.94727719567587,40099.175626528,0.63954156981782,80199.65307806,0.0022583046760903,40100.122903724,9239.8476916193,3119.0799929262,1173.15 7.3294312657849e-05,1.6500362451045,0.94462960611781,40099.188566253,0.28387008554685,80200.011693304,0.0010023800462395,40100.133195859,9214.0228070152,1384.4502784575,1173.15 0.00010419746704048,1.6500369545482,0.94814535374441,40099.189810468,0.25075087462716,80200.046175814,0.00088543186501992,40100.137955821,9248.3158024977,1222.9260350991,1173.15 @@ -303,3 +304,105 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 282088792.15881,1.9243052321094,1.0162103241444,43930.714966856,2.0144239789399,93530.855806678,0.0065867840987506,43931.731177181,9912.2291348376,9824.4583722247,1173.15 292088792.15881,1.9243297032269,1.0164214740297,43995.598692547,2.015268577841,93532.045225345,0.0065895038781016,43996.615114021,9914.2887144293,9828.577528287,1173.15 >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +10,1.904725319263,1.0043107985294,44751.329745005,2.0074268371994,92579.17414278,0.0065975558414219,44752.334055804,9796.1598313774,9790.3329207443,1173.15 +22,1.9115158769391,1.0159680793386,46409.01796407,2.0320106668112,92909.229198625,0.0066664796060972,46410.033932149,9909.8662519135,9910.2296322489,1173.15 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+282088792.15881,1.9102605257794,1.0252086686055,46424.106427754,2.050417337211,92848.212855509,0.0067290768917962,46425.131636423,9999.99999291,9999.99999291,1173.15 +292088792.15881,1.910260525781,1.0252086686304,46424.106427793,2.0504173372608,92848.212855587,0.0067290768919567,46425.131636462,9999.9999931528,9999.9999931528,1173.15 +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P5e4_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P5e4_out.csv index 460be3b06..202088cca 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P5e4_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P5e4_out.csv @@ -1,6 +1,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,1.85,5.1260433466618,44959.625,10.252086693324,89919.25,0.034188963301735,44964.751043347,50000,50000,1173.15 <<<<<<< HEAD +<<<<<<< HEAD 0.00059049,1.8501711791382,4.8166076688343,44959.925212031,1.9293560191144,89927.570162011,0.0064337761256929,44964.7418197,46981.729797222,9409.5771759854,1173.15 0.00090430059609,1.8501940095401,4.7812091699047,44959.965251731,0.82104929637302,89928.679833697,0.0027379160286145,44964.746460901,46636.448880386,4004.3033234771,1173.15 0.00121811119218,1.8501950233339,4.7815175158262,44959.967029711,0.77240978188497,89928.729109145,0.0025757193294419,44964.748547227,46639.456520984,3767.0856918718,1173.15 @@ -403,3 +404,205 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 776883754.35958,1.9787012011589,5.1200599210016,47662.183361007,10.228153046672,96174.771882329,0.032981213844946,47667.303420928,49941.636997041,49883.274267145,1173.15 786883754.35958,1.9787020925561,5.1201957967672,47671.860770404,10.228696548463,96174.815208691,0.032982958965518,47676.980966201,49942.962344452,49885.924955766,1173.15 >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +0.001,1.8512173678476,5.0195943062633,44961.356815084,10.028879006928,89978.42016423,0.033433605217339,44966.37640939,48961.684156769,48911.403633854,1173.15 +0.0022,1.8526775452414,5.0736828610036,44963.456040522,10.135922655212,90049.39208646,0.033777141658099,44968.529723383,49489.269967915,49433.461491371,1173.15 +0.00364,1.8543992793994,5.0924410856241,44965.972490717,10.173836104031,90133.076975209,0.03388774249977,44971.064931803,49672.239788417,49618.367501011,1173.15 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+736883754.35958,1.9731195503232,5.1260433466617,47951.737871731,10.252086693323,95903.475743461,0.033105114659099,47956.863915077,49999.999999999,49999.999999999,1173.15 +746883754.35958,1.9731195503232,5.1260433466617,47951.737871731,10.252086693323,95903.475743461,0.033105114659099,47956.863915077,49999.999999999,49999.999999999,1173.15 +756883754.35958,1.9731195503232,5.1260433466617,47951.737871731,10.252086693323,95903.475743461,0.033105114659099,47956.863915077,49999.999999999,49999.999999999,1173.15 +766883754.35958,1.9731195503232,5.1260433466617,47951.737871731,10.252086693323,95903.475743461,0.033105114659099,47956.863915077,49999.999999999,49999.999999999,1173.15 +776883754.35958,1.9731195503232,5.1260433466617,47951.737871731,10.252086693323,95903.475743461,0.033105114659099,47956.863915077,49999.999999999,49999.999999999,1173.15 +786883754.35958,1.9731195503232,5.1260433466617,47951.737871731,10.252086693323,95903.475743461,0.033105114659099,47956.863915077,49999.999999999,49999.999999999,1173.15 +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv index 9f66eefdf..504688b7c 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv @@ -1,6 +1,9 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.094468330552351,6075.625,0.1889366611047,12151.25,0.0017139800323914,6075.7194683306,1000,1000,1273.15 <<<<<<< HEAD +<<<<<<< HEAD +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) 0.001,0.25687052238972,0.089511789462088,6085.4445030103,0.17284972455261,12485.191740752,0.0015469315020112,6085.5340147998,947.53224640171,914.85539938076,1273.15 0.0022,0.26492740537436,0.09051650129307,6097.1267007338,0.17484075411088,12876.796538221,0.0015407733362232,6097.2172172351,958.16768184453,925.39347889707,1273.15 0.00364,0.27420983892387,0.090870323988852,6110.8943258395,0.17557987113484,13327.969220895,0.0015208722486009,6110.9851961635,961.91309254158,929.30546199045,1273.15 @@ -223,6 +226,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 986883754.35958,0.48053102359501,0.094468330552349,11678.105200918,0.1889366611047,23356.210401835,0.0012362748854569,11678.199669248,999.99999999997,999.99999999997,1273.15 996883754.35958,0.48053102359501,0.094468330552349,11678.105200918,0.1889366611047,23356.210401835,0.0012362748854569,11678.199669248,999.99999999997,999.99999999997,1273.15 1000000000,0.48053102359501,0.094468330552349,11678.105200918,0.1889366611047,23356.210401835,0.0012362748854569,11678.199669248,999.99999999997,999.99999999997,1273.15 +<<<<<<< HEAD ======= 0.001,0.25000333131799,0.093994014724391,6075.6254674191,0.030320300504331,12151.411918711,0.00027505537090406,6075.7194614338,994.97910225377,160.47865103072,1273.15 0.0022,0.25000341260729,0.093993195993824,6075.6254788248,0.030315884159062,12151.415869777,0.00027501526262292,6075.7194720208,994.9704355338,160.45527629104,1273.15 @@ -447,3 +451,5 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 996883754.35958,0.48737519238483,0.093904863071973,11558.200302157,0.18668279182017,23688.871225864,0.0012129198499891,11558.29420702,994.03538225897,988.07076788933,1273.15 1000000000,0.48739135915054,0.093909642471659,11561.019892549,0.18670190941352,23689.657011512,0.0012130239427732,11561.113802192,994.08597487194,988.17195308672,1273.15 >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 264c9adf8..90c224132 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -1,6 +1,9 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.028340499165705,6075.625,0.056680998331411,12151.25,0.00051419400971743,6075.6533404992,300,300,1273.15 <<<<<<< HEAD +<<<<<<< HEAD +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) 1,0.29294705755449,0.027718399725244,6447.4825440073,0.055314959460692,14238.691732436,0.00046356170827275,6447.510262407,293.41473024002,292.76985809566,1273.15 2.2,0.29696634065214,0.028058052114522,6702.7008021164,0.056064156913679,14434.048987397,0.00046664993343419,6702.7288601685,297.01014033452,296.73519467252,1273.15 3.64,0.29694394345541,0.028168882743534,6890.6305079832,0.056305112672061,14432.96037165,0.00046867320235572,6890.6586768659,298.18334439523,298.01052026033,1273.15 @@ -185,6 +188,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 985731516.87056,0.29760965287375,0.02834049916513,7232.6585889644,0.056680998330261,14465.317177929,0.00047127403253289,7232.6869294636,299.99999999391,299.99999999391,1273.15 995731516.87056,0.29760965287378,0.028340499165136,7232.6585889649,0.056680998330272,14465.31717793,0.00047127403253297,7232.6869294641,299.99999999397,299.99999999397,1273.15 1000000000,0.29760965287379,0.028340499165139,7232.6585889652,0.056680998330277,14465.31717793,0.000471274032533,7232.6869294643,299.999999994,299.999999994,1273.15 +<<<<<<< HEAD ======= 1,0.25000895623791,0.027624064942141,6075.6262566783,0.030322969415743,12151.685317944,0.00027507648784557,6075.6538807432,292.41614391431,160.49277698911,1273.15 2.2,0.25001506244478,0.027187114266436,6075.6271134843,0.030325642239544,12151.982110128,0.00027509737505186,6075.6543005986,287.79077715753,160.5069236549,1273.15 @@ -371,3 +375,5 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 995731516.87056,0.30605036476552,0.028304165719631,7375.8391980045,0.056535664561004,14875.577979428,0.00046353825026789,7375.8675021702,299.61539019625,299.23078046602,1273.15 1000000000,0.30605385682082,0.028304601885406,7376.6677312305,0.056537409223946,14875.747710776,0.00046354991027113,7376.6960358324,299.62000725439,299.24001458147,1273.15 >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv index 23c58d312..81c067878 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv @@ -1,5 +1,6 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,1.41,0.28340499165705,34266.525,0.56680998331411,68533.05,0.0021651473654221,34266.808404992,3000,3000,1273.15 +<<<<<<< HEAD 0.001,1.4099956470957,0.2905546066788,34266.517365926,0.77819161500342,68532.838427087,0.0029726048859534,34266.807920532,3075.6826650788,4118.7962698895,1273.15 0.0022,1.4099956266878,0.29080900287693,34266.517330135,0.77918231727915,68532.837435159,0.0029763892793222,34266.808139137,3078.37559081,4124.0398381305,1273.15 0.00364,1.4099956326374,0.29087061464503,34266.517340569,0.77883725639345,68532.837724343,0.0029750711790663,34266.808211184,3079.0277857598,4122.2135071067,1273.15 @@ -200,3 +201,205 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 766883754.35958,1.2707143658752,0.2836903336834,31158.10547524,0.56795135124726,61763.071753362,0.0022853182799211,31158.389165574,3003.0205045932,3006.0410082748,1273.15 776883754.35958,1.2706860477132,0.28368210364023,31149.43995366,0.56791843107954,61761.6953491,0.0022852112793748,31149.723635763,3002.9333849932,3005.8667691011,1273.15 786883754.35958,1.2706585437822,0.28367411101636,31141.024365514,0.5678864605889,61760.358520532,0.0022851073659736,31141.308039625,3002.848778609,3005.6975563583,1273.15 +======= +0.001,1.404855116103,0.27902405149232,34259.171817804,0.56050888670654,68282.982918187,0.0021449948814206,34259.450841855,2953.6253034311,2966.6496879392,1273.15 +0.0022,1.398964640188,0.28202826462514,34250.627044523,0.56643386443263,67996.676336338,0.0021722277996664,34250.909072788,2985.4265760402,2998.0092858672,1273.15 +0.00364,1.3922924955135,0.28302169917252,34240.720106191,0.56838255048991,67672.376744433,0.0021849173916592,34241.003127891,2995.9426351425,3008.3232505889,1273.15 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+726883754.35958,1.2526227913603,0.28340499165705,30441.865387033,0.56680998331409,60883.730774067,0.0022971368173057,30442.148792025,2999.9999999999,2999.9999999999,1273.15 +736883754.35958,1.2526227913603,0.28340499165705,30441.865387033,0.56680998331409,60883.730774067,0.0022971368173057,30442.148792025,2999.9999999999,2999.9999999999,1273.15 +746883754.35958,1.2526227913603,0.28340499165705,30441.865387033,0.56680998331409,60883.730774067,0.0022971368173057,30442.148792025,2999.9999999999,2999.9999999999,1273.15 +756883754.35958,1.2526227913603,0.28340499165705,30441.865387033,0.56680998331409,60883.730774067,0.0022971368173057,30442.148792025,2999.9999999999,2999.9999999999,1273.15 +766883754.35958,1.2526227913603,0.28340499165705,30441.865387033,0.56680998331409,60883.730774067,0.0022971368173057,30442.148792025,2999.9999999999,2999.9999999999,1273.15 +776883754.35958,1.2526227913603,0.28340499165705,30441.865387033,0.56680998331409,60883.730774067,0.0022971368173057,30442.148792025,2999.9999999999,2999.9999999999,1273.15 +786883754.35958,1.2526227913603,0.28340499165705,30441.865387033,0.56680998331409,60883.730774067,0.0022971368173057,30442.148792025,2999.9999999999,2999.9999999999,1273.15 +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv index 0ccdec27e..ef1ad3822 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv @@ -1,6 +1,9 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.35,0.24492893807703,8505.875,0.48985787615406,17011.75,0.0037557406896147,8506.1199289381,3000,3000,1473.15 <<<<<<< HEAD +<<<<<<< HEAD +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) 0.001,0.33890752199271,0.24595435693079,8489.8499411171,0.50365985872782,16472.600106456,0.0039242463371352,8490.095895474,3012.5597921806,3084.5264509093,1473.15 0.0022,0.32761813047392,0.24756547251966,8473.0969333291,0.50483778312594,15923.879231685,0.0040006210281894,8473.3444988016,3032.2934618914,3091.7403253133,1473.15 0.00364,0.31703042739769,0.24756776114444,8456.599751406,0.50309697898293,15409.263923665,0.004052852167559,8456.8473191672,3032.3214939989,3081.0792485331,1473.15 @@ -201,6 +204,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 766883754.35958,0.28314895191496,0.24492893807702,6881.2274039132,0.48985787615405,13762.454807826,0.0041756312802116,6881.4723328513,2999.9999999999,2999.9999999999,1473.15 776883754.35958,0.28314895191496,0.24492893807702,6881.2274039132,0.48985787615405,13762.454807826,0.0041756312802116,6881.4723328513,2999.9999999999,2999.9999999999,1473.15 786883754.35958,0.28314895191496,0.24492893807702,6881.2274039132,0.48985787615405,13762.454807826,0.0041756312802116,6881.4723328513,2999.9999999999,2999.9999999999,1473.15 +<<<<<<< HEAD ======= 0.001,0.34999576285243,0.24549071512494,8505.8744054835,0.69216205891026,17011.544053442,0.0053068391274039,8506.1198961986,3006.8808984229,4238.9563949314,1473.15 0.0022,0.34999567277189,0.24551301152351,8505.8743928442,0.69218476713208,17011.539675078,0.0053070139153601,8506.1199058557,3007.1539947595,4239.095465198,1473.15 @@ -403,3 +407,5 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 776883754.35958,0.29400919079518,0.24503720018288,7175.1043261234,0.49029092434119,14290.3167186,0.0041014075550359,7175.3493633236,3001.326043056,3002.652084665,1473.15 786883754.35958,0.29400344875525,0.24503237077273,7173.6289288997,0.49027160671113,14290.037626749,0.0041012860077112,7173.8739612705,3001.2668902643,3002.5337791462,1473.15 >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv index a6bb72d78..5067a8f7f 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv @@ -1,6 +1,9 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.35,0.38226601100571,8505.875,0.76453202201142,17011.75,0.0058616675639173,8506.257266011,5000,5000,1573.15 <<<<<<< HEAD +<<<<<<< HEAD +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) 1,0.25047343101153,0.37567129456744,7346.1499765883,0.75329190068246,12174.261114315,0.0068271900382129,7346.5256478828,4913.7417891155,4926.4901861182,1573.15 2.2,0.25086211780264,0.37903518645751,6700.7223397114,0.75852752291513,12193.153235797,0.0068693133529022,6701.1013748978,4957.7411481118,4960.7308855391,1573.15 3.64,0.25137174854352,0.38027095624758,6328.9200553014,0.76074100890729,12217.923837958,0.0068823716573838,6329.3003262576,4973.9048895182,4975.2069697868,1573.15 @@ -185,6 +188,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 985731516.87056,0.25200660615805,0.38226601099795,6124.3905461561,0.7645320219959,12248.781092312,0.0069079509272992,6124.7728121671,4999.9999998986,4999.9999998986,1573.15 995731516.87056,0.25200660615808,0.38226601099803,6124.3905461567,0.76453202199606,12248.781092313,0.0069079509273003,6124.7728121677,4999.9999998996,4999.9999998996,1573.15 1000000000,0.25200660615809,0.38226601099806,6124.390546157,0.76453202199613,12248.781092314,0.0069079509273007,6124.772812168,4999.9999999,4999.9999999,1573.15 +<<<<<<< HEAD ======= 1,0.34991949498849,0.3888724001502,8505.8637038868,1.3316955972305,17007.837053915,0.010211285542475,8506.2525762869,5086.4108886782,8709.2205355043,1573.15 2.2,0.34986347283487,0.39290906651676,8505.8558426726,1.3312910546333,17005.114097139,0.010209000821167,8506.2487517392,5139.2100684422,8706.5748477795,1573.15 @@ -371,3 +375,5 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 995731516.87056,0.26376135642296,0.38230103498979,6416.2806962823,0.76467211784255,12820.120728938,0.0067535045584208,6416.6629973173,5000.4581100996,5000.9162195114,1573.15 1000000000,0.26376080962411,0.38230021127954,6416.1211149967,0.76466882300432,12820.09415178,0.0067534824590166,6416.503415208,5000.4473360545,5000.8946714393,1573.15 >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv index a9c44fa33..e59708e02 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv @@ -1,6 +1,9 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.2,0.045871921320685,4860.5,0.09174384264137,9721,0.00093051087853554,4860.5458719213,600,600,1573.15 <<<<<<< HEAD +<<<<<<< HEAD +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) 0.001,0.17814281768319,0.048132363890789,4828.7362387076,0.10260254425089,8658.6316534916,0.0011026393771146,4828.7843710715,629.56635569243,671.01534858509,1573.15 0.0022,0.15878071994666,0.047579967636659,4799.5151468161,0.099406041070891,7717.5368930074,0.0011315491451508,4799.5627267837,622.34106965828,650.11038261917,1573.15 0.00364,0.14449206065829,0.046972798639999,4776.0648348925,0.096650006754991,7023.0366082962,0.0011532923800665,4776.1118076911,614.39936180067,632.0860603112,1573.15 @@ -201,6 +204,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 766883754.35958,0.12830493900393,0.045871921320684,3118.1307801431,0.091743842641367,6236.2615602861,0.0011617555753389,3118.1766520644,599.99999999998,599.99999999998,1573.15 776883754.35958,0.12830493900393,0.045871921320684,3118.1307801431,0.091743842641367,6236.2615602861,0.0011617555753389,3118.1766520644,599.99999999998,599.99999999998,1573.15 786883754.35958,0.12830493900393,0.045871921320684,3118.1307801431,0.091743842641367,6236.2615602861,0.0011617555753389,3118.1766520644,599.99999999998,599.99999999998,1573.15 +<<<<<<< HEAD ======= 0.001,0.19999321570508,0.046793529405656,4860.4990480918,0.40117939647798,9720.6702493456,0.0040690264714666,4860.5458416212,612.0545387039,2623.6925656986,1573.15 0.0022,0.19999271949578,0.04683633044663,4860.4989784684,0.40122583320357,9720.6461310924,0.0040695025119021,4860.5458147988,612.61437190568,2623.9962594894,1573.15 @@ -403,3 +407,5 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 776883754.35958,0.14004788097706,0.045886049395528,3415.5974098498,0.091800354929981,6807.0272548899,0.0011126680449188,3415.6432958992,600.18479376188,600.3695874534,1573.15 786883754.35958,0.1400472274794,0.045885242477577,3414.8913689692,0.091797127258791,6806.9954916364,0.0011126315197737,3414.9372542117,600.1742393583,600.34847865025,1573.15 >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.csv index fc53506b3..d4a1c43a8 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.csv @@ -1,5 +1,6 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature <<<<<<< HEAD +<<<<<<< HEAD 0,1.8,1.0022696253561,43744.5,2.0045392507121,87489,0.0067770055026305,43745.502269625,10000,10000,1200 0.001,1.8000213380705,0.96380173157479,43744.537422466,0.96717979894597,87490.037136915,0.0032698506486763,43745.501224198,9616.1921621879,4824.9481700215,1200 0.0022,1.8000218262819,0.9637332312172,43744.538278686,0.94376869942263,87490.060866431,0.003190701748395,43745.502011917,9615.5087097929,4708.1577429196,1200 @@ -448,3 +449,228 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 996883754.35958,1.8878806459681,1.0018579559027,45734.898489709,2.0028925736666,91760.43879728,0.0066119553998962,45735.900347665,9995.8926276624,9991.7852591567,1200 1000000000,1.8878811969399,1.0018611236335,45736.030097231,2.002905244584,91760.465577264,0.0066119962643247,45737.031958354,9995.9242332379,9991.8484702781,1200 >>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) +======= +0,1.8,1.0252086693324,43744.5,2.0504173386647,87489,0.0069321114973845,43745.525208669,10000,10000,1173.15 +0.001,1.8010853479371,1.0039446534182,43746.044004905,2.0059451560283,87541.753336481,0.0067797149508601,43747.047949559,9792.5884110209,9783.1066788317,1173.15 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b/test/tests/yttrium_hydrogen_system/tests index 2d6f9a442..5c88087ee 100644 --- a/test/tests/yttrium_hydrogen_system/tests +++ b/test/tests/yttrium_hydrogen_system/tests @@ -6,7 +6,11 @@ input = YHx_PCT.i cli_args = 'Executioner/nl_rel_tol=6e-6 Executioner/scheme="implicit-euler" InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete csvdiff = YHx_PCT_out.csv +<<<<<<< HEAD recover = false # see #196 +======= + max_parallel = 1 # see #200 +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature.' [] [YHx_PCT_exodus] @@ -18,7 +22,6 @@ should_execute = false # this test relies on the output files from YHx_PCT_csv, so it shouldn't be run twice requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature and generate an exodus file.' [] -###################################### HIGH PRESSURE TESTING [YHx_PCT_T1173_P1e3_csv] type = CSVDiff input = YHx_PCT.i @@ -27,10 +30,14 @@ temperature=1173.15 initial_pressure_H2_enclosure_1=1e3 initial_atomic_fraction=1.55 +<<<<<<< HEAD Executioner/num_steps=150 Executioner/nl_rel_tol=8e-6 Executioner/TimeStepper/growth_factor=1.1 InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete +======= + Executioner/num_steps=150' +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) csvdiff = YHx_PCT_T1173_P1e3_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=1173.15 K.' [] @@ -42,25 +49,33 @@ temperature=1173.15 initial_pressure_H2_enclosure_1=1e4 initial_atomic_fraction=1.65 +<<<<<<< HEAD Executioner/num_steps=200 Executioner/nl_rel_tol=1e-6 Executioner/TimeStepper/growth_factor=1.2 InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete +======= + Executioner/num_steps=100' +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) csvdiff = YHx_PCT_T1173_P1e4_out.csv max_parallel = 1 # see #200 requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=1173.15 K.' [] -[YHx_PCT_T1173_P5e4_csv] + [YHx_PCT_T1173_P5e4_csv] type = CSVDiff input = YHx_PCT.i cli_args = 'output_file_base=YHx_PCT_T1173_P5e4_out temperature=1173.15 initial_pressure_H2_enclosure_1=5e4 initial_atomic_fraction=1.85 +<<<<<<< HEAD Executioner/num_steps=200 Executioner/nl_rel_tol=5e-7 Executioner/TimeStepper/growth_factor=1.2 InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete +======= + Executioner/num_steps=200' +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) csvdiff = YHx_PCT_T1173_P5e4_out.csv recover = false # see #196 requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e4 Pa and T=1173.15 K.' @@ -72,9 +87,13 @@ temperature=1273.15 initial_pressure_H2_enclosure_1=3e3 initial_atomic_fraction=1.41 +<<<<<<< HEAD Executioner/num_steps=200 Executioner/nl_rel_tol=9e-6 InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete +======= + Executioner/num_steps=200' +>>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) csvdiff = YHx_PCT_T1273_P3e3_out.csv recover = false requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1273.15 K.' From b9cdfc5505ac48ca85a75a34d47092fcb349ae4a Mon Sep 17 00:00:00 2001 From: Bowers Date: Thu, 30 Jul 2026 15:57:17 -0600 Subject: [PATCH 23/34] Improvements to YHx full PCT modelling --- .../ADMatInterfaceReactionYHxPCT.md | 134 +- .../ADMatInterfaceReactionYHxPCT.C | 69 +- test/tests/yttrium_hydrogen_system/YHx_PCT.i | 9 +- .../yttrium_hydrogen_system/YHx_PCT_Overall.i | 356 --- .../comparison_YHx_PCT.py | 2446 ++--------------- .../gold/YHx_PCT_Low_to_High_1173K.csv | 201 +- .../gold/YHx_PCT_Low_to_High_1223K.csv | 201 +- .../gold/YHx_PCT_Low_to_High_1273K.csv | 201 +- .../gold/YHx_PCT_Low_to_High_1323K.csv | 201 +- .../gold/YHx_PCT_Low_to_High_1373K.csv | 201 +- .../gold/YHx_PCT_Low_to_High_1423K.csv | 201 +- .../gold/YHx_PCT_Low_to_High_1473K.csv | 201 +- .../gold/YHx_PCT_Low_to_High_1523K.csv | 201 +- .../gold/YHx_PCT_Low_to_High_1573K.csv | 201 +- .../gold/YHx_PCT_T1173_P1e3_out.csv | 453 +-- .../gold/YHx_PCT_T1173_P1e4_out.csv | 577 ++-- .../gold/YHx_PCT_T1173_P5e4_out.csv | 806 ++---- .../gold/YHx_PCT_T1273_P1e3_out.csv | 559 ++-- .../gold/YHx_PCT_T1273_P3e2_out.csv | 515 ++-- .../gold/YHx_PCT_T1273_P3e3_out.csv | 603 ++-- .../gold/YHx_PCT_T1473_P3e3_out.csv | 495 +--- .../gold/YHx_PCT_T1573_P5e3_out.csv | 511 ++-- .../gold/YHx_PCT_T1573_P6e2_out.csv | 499 +--- .../gold/YHx_PCT_out.csv | 898 ++---- .../gold/YHx_PCT_out.e | Bin 303928 -> 342768 bytes test/tests/yttrium_hydrogen_system/tests | 146 +- .../yhx_pct_metrics.py | 267 +- 27 files changed, 3532 insertions(+), 7620 deletions(-) delete mode 100644 test/tests/yttrium_hydrogen_system/YHx_PCT_Overall.i diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index 1a1ba1bbe..9ca164561 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -9,60 +9,35 @@ In TMAP8, the PCT curve can be imposed by an interface kernel that then dictates Hence, the `ADMatInterfaceReactionYHxPCT` interface kernel imposes the surface concentration of H in $YH_{x}$ based on the input pressure (Pa) and temperature (K). `ADMatInterfaceReactionYHxPCT` is related to [ADMatInterfaceReaction.md], but includes the $YH_{x}$ PCT curves. At the interface between a solid (main) and a gas (neighbor), it imposes: \begin{equation} \label{eq:test_interfacereactionYHxPCT} -\frac{d C_s}{dt} = 0 = K_b f_{at}(T,P) \rho - K_f C_s , +\frac{d C_s}{dt} = 0 = K_b f_{at}(T,P) \rho - K_f C_s, \end{equation} where $C_s$ is the surface H concentration in mol/m$^3$, $K_b$ and $K_f$ are the backward and forward surface reaction rate in 1/s, respectively, $f_{at}(T,P)$ is the composition in atomic fraction of H in $YH_{x}$ given a gas temperature $T$ and gas pressure $P$, and $\rho$ is the yttrium molar density in mol/m$^3$. -[YHx_PCT_Data] shows the data used in this interface kernel. The experimental data originates from [!cite](Lundin_1962). +[YHx_PCT_fit_2D] shows the data used in this interface kernel along with TMAP8 simulation results and analytical fits. The experimental data originates from [!cite](Lundin_1962). -<<<<<<< HEAD -<<<<<<< HEAD -======= -[YHx_PCT_Data] shows the data used in this interface kernel. The experimental data originates from [!cite](Lundin_1962). -The [YHx_PCT_fit_2D] shows high and low pressure fit with the high pressure fit from [!cite](Matthews2021SWIFT) and the low-pressure is a newly fitted curve. -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) !media comparison_YHx_PCT.py - image_name=YHx_PCT_Data.png - style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=YHx_PCT_Data -<<<<<<< HEAD - caption=PCT data for YHx from [!cite](Lundin_1962). ->>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) - -!media comparison_YHx_PCT.py - image_name=YHx_PCT_Data.png + image_name=YHx_PCT_fit_2D.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto -<<<<<<< HEAD - id=YHx_PCT_Data - caption=PCT data for $YH_{x}$ sampled from [!cite](Lundin_1962). -======= id=YHx_PCT_fit_2D - caption=PCT data for YHx from [!cite](Lundin_1962) with high pressure fits from [!cite](Matthews2021SWIFT) implemented in TMAP8, and test results. ->>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) - - -======= - caption=PCT data for $YH_{x}$ sampled from [!cite](Lundin_1962). + caption=PCT data for $YH_{x}$ sampled from [!cite](Lundin_1962) with TMAP8 simulation results and analytical fits. ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) To incorporate the entire PCT curve in TMAP8, the curve was divided into three regions: the low-pressure (LP) region, the plateau region (PR), and the high-pressure (HP) region. The fitting procedures and the modeling approach for each region are described below. \begin{equation}\label{eq:atomic_fraction_HP} -f_{at,LP}(T,P) = f_{max,LP}(T)-10\left[1 \times 10^{-3}+\exp(-50.0 + 5.73 \times 10^{-2} T + ( 8.30 \times 10^{-1} - 2.69 \times 10^{-3} T) (\log\left(P_{lim}(T) - P \right)))\right]^{-1} +f_{at,LP}(T,P) = f_{max,LP}(T)-10\left[1 \times 10^{-3}+\exp(-50.0 + 5.73 \times 10^{-2} T + ( 8.30 \times 10^{-1} - 2.69 \times 10^{-3} T) (\log\left(P_{lim}(T) - P \right)))\right]^{-1}, \end{equation} \begin{equation}\label{eq:atomic_fraction_PR} f_{at,PR}(T,P) = 1.33 - 2.18 \times 10^{-4}, T \left( 10.6 - 4.35 \times 10^{-3}, T \right) -\log\left( \frac{P}{\gamma P_{\text{lim}}} \right) +\log\left( \frac{P}{\gamma P_{\text{lim}}} \right), \end{equation} - +and \begin{equation}\label{eq:atomic_fraction_LP} f_{at,HP}(T,P) = 2.00-1.0015\left[f_{min,HP}(T)+\exp(24.89 - 2.53 \times 10^{-2} T + ( -3.98 \times 10^{-1} + 1.00 \times 10^{-3} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1} \end{equation} @@ -72,14 +47,14 @@ where $\gamma$ is a tolerance factor set to 1.15. While ${f_{max,LP}(T)}$ and ${ \begin{equation}\label{eq:atomic_fraction_LP_Max} f_{\text{Max},LP}(T)=1.01\times10^{-6}T^{2}-2.56\times10^{-3}T+2.16 \end{equation} - +and \begin{equation}\label{eq:atomic_fraction_HP_Min} -f_{\text{Min},HP}(T)=-1.01\times10^{-6}T^{2}+2.55\times10^{-3}T-5.61\times10^{-1} +f_{\text{Min},HP}(T)=-1.01\times10^{-6}T^{2}+2.55\times10^{-3}T-5.61\times10^{-1}. \end{equation} The plateau ($P_{lim}$) representing phase transition is captured as [!citep](Matthews2021SWIFT): \begin{equation} \label{eq:pressure_plateau} -P_{lim} = \exp\left(-26.1+3.88 \times 10^{-2} T - 9.7 \times 10^{-6} T^2 \right), +P_{lim} = \exp\left(-26.1+3.88 \times 10^{-2} T - 9.7 \times 10^{-6} T^2 \right). \end{equation} This fit is shown in [YHx_PCT_plateau_pressure_fit]. @@ -90,8 +65,6 @@ This fit is shown in [YHx_PCT_plateau_pressure_fit]. id=YHx_PCT_plateau_pressure_fit caption=Fit phase transition region as pressure as a function of temperature. -<<<<<<< HEAD -<<<<<<< HEAD These fits are applied within the following conditional statement for entire PCT modelling capabilities \begin{equation} @@ -106,58 +79,7 @@ These fits are applied within the following conditional statement for entire PCT \begin{equation} \text{Else: } -\quad f_{PR}(T,P) -\end{equation} - -The validity of this present fit is between: -\begin{equation} \label{eq:bounds} -100 < P\,\text{[Pa]} < 10^{5} -\end{equation} - - -The ${f_{max,LP}(T)}$ and ${f_{min,HP}(T)}$ are quadratic fits that were verified by plotting the fit against the PCT data shown in the figure below. Evidently,the ${f_{min,HP}(T)}$ suffer slight losses due to non-symmetry of plateau region. Nonetheless, the fits are suitable for modelling purposes. - -!media comparison_YHx_PCT.py - image_name=YHx_PCT_Plateau_EndPoints_comparison.png - style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=YHx_PCT_Plateau_EndPoints_comparison - caption=Boundary of atomic ratio fit vs. PCT data from [!cite](Lundin_1962). -======= -In the high pressure region, the atomic fraction $f_{at}$ is determined as [!citep](Matthews2021SWIFT): -\begin{equation}\label{eq:atomic_fraction} -f_{at}(T,P) = 2-\left[1+\exp(21.6 -0.0225 T + (-0.0445 + 7.18 \times 10^{-4} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1}, -\end{equation} -<<<<<<< HEAD -where $P$ is the hydrogen partial pressure in Pa. While in the low pressure region, the atomic fraction $f_{at}$ is determined as: -======= -where $P$ is the hydrogen partial pressure in Pa. -While in the low pressure region, the atomic fraction $f_{at}$ is determined as: ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -======= -These fits are applied within the following conditional statement for entire PCT modelling capabilities - ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) -\begin{equation} -\text{If} \left (\frac{P}{P_{\text{lim}}}\right) > 1.15: -\quad f_{HP}(T,P) -\end{equation} -<<<<<<< HEAD ->>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) -======= - -<<<<<<< HEAD -Both fits are plotted in [YHx_PCT_fit_2D]. ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -======= -\begin{equation} -\text{Else-if} \left (\frac{P}{P_{\text{lim}}}\right) <1.05: -\quad f_{LP}(T,P) -\end{equation} ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) - -\begin{equation} -\text{Else: } -\quad f_{PR}(T,P) +\quad f_{PR}(T,P). \end{equation} The validity of this present fit is between: @@ -185,11 +107,6 @@ To model the interface, the input file employs the [InterfaceDiffusion.md] objec \frac{d C_s}{dt} = 0 = K (f_{at}(T,P) \rho - C_s), \end{equation} -<<<<<<< HEAD -<<<<<<< HEAD -<<<<<<< HEAD -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1273.15 K, $3 \times 10^{3}$ Pa), and the results for the the low pressure test for ($T$, $P$) =(1273.15 K, $3 \times 10^{2}$ Pa), (1473.15 K, $3 \times 10^{3}$ Pa), (1573.15 K, $6 \times 10^{2}$ Pa) and (1573.15 K, $6 \times 10^{2}$ Pa) @@ -198,18 +115,12 @@ and the results for the the low pressure test for ($T$, $P$) =(1273.15 K, $3 \ti The [YHx_PCT_fit_2D] shows the indepedent low pressure and high pressure testing against the experimental data.As seen in the results, there are minor deviations, potentially due to rounding errors in the atomic‑fraction expression. Nonetheless, the errors remain below 1%, indicating that the fits are suitable for PCT modeling. -!media comparison_YHx_PCT.py - image_name=YHx_PCT_fit_2D.png - style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=YHx_PCT_fit_2D - caption=PCT data for YHx from [!cite](Lundin_1962) with fits implemented in TMAP8, and test results. - ### Overall PCT testing For overall PCT capabilities [/YHx_PCT_Overall.i] tests the entire PCT modelling curves in TMAP8. The model follows the same structure as [/YHx_PCT.i], but has an arbitrarily high diffusion value to acheive steady-state quickly. The model also includes a linear pressure increase to cover the entire PCT curve. \begin{equation} -P = P_{\text{initial}} + t \frac{P_{\text{max}} - P_{\text{initial}}}{t_{\text{end}}} +P = P_{\text{initial}} + t \frac{P_{\text{max}} - P_{\text{initial}}}{t_{\text{end}}}. \end{equation} The testing conditions include @@ -223,26 +134,9 @@ The testing conditions include (1523.15 K, $2 \times 10^{2}$ Pa), and (1573.15 K, $2 \times 10^{2}$ Pa). -The [PCT_all_temperatures_experimental_vs_TMAP8_YHx] shows the PCT fit against the experimental data.Evidently, the fit exhibits moderate error, but the deviations remain within an acceptable range for modeling purposes. - +The [YHx_PCT_fit_2D] shows the PCT fit against the experimental data. Evidently, the fit exhibits moderate error, but the deviations remain within an acceptable range for modeling purposes. +s. -!media comparison_YHx_PCT.py - image_name=PCT_all_temperatures_experimental_vs_TMAP8_YHx.png - style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=PCT_all_temperatures_experimental_vs_TMAP8_YHx - caption=PCT data for YHx from [!cite](Lundin_1962) with fits implemented in TMAP8, and test results. - -<<<<<<< HEAD -======= -The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa). While the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa). ->>>>>>> b70b205f (Modifications, reformatting, and cleaning YHX #Ref 262) -======= -The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^{3}$ Pa), (1173.15 K, $1 \times 10^{4}$ Pa), (1173.15 K, $5 \times 10^{4}$ Pa), and(1473.15 K, $5 \times 10^{4}$ Pa), -and the results for the the low pressure test for ($T$, $P$) = (1473.15 K, $3 \times 10^{3}$ Pa), (1273.15 K, $3 \times 10^{2}$ Pa), (1573.15 K, $5 \times 10^{3}$ Pa), and(1573.15 K, $6 \times 10^{2}$ Pa) -are all shown in [YHx_PCT_fit_2D] and show good agreement with [eq:atomic_fraction]. ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) ## Example Input File Syntax diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index aa195081d..38de42ecb 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -1,10 +1,10 @@ -/*************************************************************/ +/************************************************************/ /* DO NOT MODIFY THIS HEADER */ /* TMAP8: Tritium Migration Analysis Program, Version 8 */ /* */ /* Copyright 2021 - 2025 Battelle Energy Alliance, LLC */ /* ALL RIGHTS RESERVED */ -/*************************************************************/ +/************************************************************/ #include "ADMatInterfaceReactionYHxPCT.h" @@ -55,51 +55,26 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) using std::max; using std::pow; -<<<<<<< HEAD - // tolerance for the pressure being closed to the plateau region - const Real tolerance = 10; // Pa - - // Calculate the equilibrium concentration value based on PCT curve - // (2 because two atoms for a molecule -======= // Gas pressure (Pa): R * T * c / 2 (two atoms per molecule) ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) auto neighbor_pressure = PhysicalConstants::ideal_gas_constant * _neighbor_temperature[_qp] * _neighbor_value[_qp] / 2; - // Plateau/limit pressure (Pa) + // Calculate the value of the pressures for the phase transition plateau (pressure in Pa) auto limit_pressure = exp(-26.1 + 3.88e-2 * _neighbor_temperature[_qp] - 9.70e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); // define atomic fraction variable ADReal atomic_fraction = 0.0; -<<<<<<< HEAD -<<<<<<< HEAD -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) // define atomic ratio maximum fit variable for the low and high pressure region, respectively ADReal Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - 2.56e-3 * _neighbor_temperature[_qp] + 2.16; ADReal Ar_Min_HP_fit = -1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) + - 2.55e-3 * _neighbor_temperature[_qp] - 5.61e-01; - -<<<<<<< HEAD -======= - // define atomic ratio maximum fit variable for the low pressure region - ADReal Ar_Max_LP_fit = 0.0; ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) - // return warning if the PCT curves is used out of bounds (pressure in Pa) - if (((neighbor_pressure < 1e2) || (neighbor_pressure > 2.e5))) -======= - ADReal atomic_fraction = 0.0; + 2.55e-3 * _neighbor_temperature[_qp] - 5.6e-01; - if (!_silence_warnings && ((neighbor_pressure < 0.011) || (neighbor_pressure > 1.e6))) -======= // return warning if the PCT curves is used out of bounds (pressure in Pa) if (((neighbor_pressure < 1e2) || (neighbor_pressure > 2.e5))) ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", neighbor_pressure, "Pa and temperature ", @@ -109,22 +84,21 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) // Calculate the atomic fraction based on the PCT curve if (neighbor_pressure / limit_pressure > 1.15) -<<<<<<< HEAD { atomic_fraction = 2. - 1.0015 * pow(Ar_Min_HP_fit + exp(24.89 - 2.53e-02 * _neighbor_temperature[_qp] + (-3.98e-01 + 0.001 * _neighbor_temperature[_qp]) * - log(max(neighbor_pressure - limit_pressure, 1e-10))), + log(max(neighbor_pressure - limit_pressure, 1.e-10))), -1); } else if (neighbor_pressure / limit_pressure < 1.05) { // Low pressure region atomic_fraction = Ar_Max_LP_fit - - 10 * pow(1e-03 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + + 10 * pow(1.e-03 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * - log(max(limit_pressure - neighbor_pressure, 1e-10))), + log(max(limit_pressure - neighbor_pressure, 1.e-10))), -1); } else @@ -135,35 +109,6 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) log(neighbor_pressure / (tolerance * limit_pressure)); } - if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) - { - atomic_fraction = - 2. - - 1.0015 * pow(Ar_Min_HP_fit + exp(24.89 - 2.53e-02 * _neighbor_temperature[_qp] + - (-3.98e-01 + 0.001 * _neighbor_temperature[_qp]) * - log(max(neighbor_pressure - limit_pressure, 1e-10))), - -1); - } - else if (neighbor_pressure / limit_pressure < 1.05) - { - // Low pressure region - atomic_fraction = Ar_Max_LP_fit - - 10 * pow(1e-03 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + - (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * - log(max(limit_pressure - neighbor_pressure, 1e-10))), - -1); - } - else - { - // Plateau Region - atomic_fraction = 1.33 - 2.18e-04 * _neighbor_temperature[_qp] + - (1.06e01 - 4.35e-03 * _neighbor_temperature[_qp]) * - log(neighbor_pressure / (tolerance * limit_pressure)); - } - - // Convert to concentration auto _surface_equilibrium_concentration = atomic_fraction * _density[_qp]; diff --git a/test/tests/yttrium_hydrogen_system/YHx_PCT.i b/test/tests/yttrium_hydrogen_system/YHx_PCT.i index 90ae93a5c..ff19f72a7 100644 --- a/test/tests/yttrium_hydrogen_system/YHx_PCT.i +++ b/test/tests/yttrium_hydrogen_system/YHx_PCT.i @@ -8,7 +8,10 @@ temperature = '${units 1173.15 K}' density_Y = '${units 48605 mol/m^3}' initial_pressure_H2_enclosure_1 = '${units 1e4 Pa}' initial_concentration_H_enclosure_1 = '${units ${fparse 2*initial_pressure_H2_enclosure_1 / (R*temperature)} mol/m^3}' -initial_atomic_fraction = 1.8 # (-) + + +initial_atomic_fraction = '${fparse (2.156 - 2.556e-03 * temperature + 1.01e-06 * temperature^2) - 10*(1e-03 + exp(-50.0 + 5.73e-02 * temperature + (0.8296 - 2.69e-03 * temperature ) * log(max( exp(-26.1 + 3.88e-2 * temperature - 9.7e-6 * temperature^2)-initial_pressure_H2_enclosure_1, 1e-10))))^(-1)}' + initial_concentration_H_enclosure_2 = '${units ${fparse initial_atomic_fraction*density_Y} mol/m^3}' # diffusivity from Majer et al., Journal of Alloys and Compounds 330-332 (2002) 438-442. @@ -28,7 +31,7 @@ num_nodes = 10 simulation_time = '${units 1e9 s}' dt_max = '${fparse simulation_time/100}' dt_init = '${units 1e-3 s}' -tau_constant_BC = '${fparse dt_init*2e-2}' # the smaller, the faster the up-ramp for the pressure BC + # convergence parameters lower_value_threshold_concentration_enclosure_1 = -1e-20 @@ -115,7 +118,7 @@ output_file_base = 'YHx_PCT_out' [Functions] [function_BC_concentration_H_enclosure_1] type = ParsedFunction - expression = 'exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}' + expression = 'exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}' [] [] diff --git a/test/tests/yttrium_hydrogen_system/YHx_PCT_Overall.i b/test/tests/yttrium_hydrogen_system/YHx_PCT_Overall.i deleted file mode 100644 index 49e322a22..000000000 --- a/test/tests/yttrium_hydrogen_system/YHx_PCT_Overall.i +++ /dev/null @@ -1,356 +0,0 @@ -# Physical constants -R = '${units 8.31446261815324 J/mol/K}' # ideal gas constant from PhysicalConstants.h -N_a = '${units 6.02214076e23 1/mol}' # Avogadro's number from PhysicalConstants.h -boltzmann_constant = '${units 1.380649e-23 J/K}' # Boltzmann constant from PhysicalConstants.h - -# Simulation conditions and material properties -temperature = '${units 1523.15 K}' -density_Y = '${units 48605 mol/m^3}' - - - - -initial_pressure_H2_enclosure_1 = '${units 2e2 Pa}' -initial_concentration_H_enclosure_1 = '${units ${fparse 2*initial_pressure_H2_enclosure_1 / (R*temperature)} mol/m^3}' -#initial_atomic_fraction = 0.2# (-) - -plateau_pressure_YH = '${units ${fparse exp(-26.1 + 3.88e-2 * temperature - 9.7e-6 * temperature^2)} Pa}' -#Ar_Max_LP_fit = ' ${fparse 2.156 - 2.556e-03 * temperature + 1.01e-06 * temperature^2} ' -initial_atomic_fraction = '${fparse (2.156 - 2.556e-03 * temperature + 1.01e-06 * temperature^2) - 10*(1e-03 + exp(-50.0 + 5.73e-02 * temperature + (0.8296 - 2.69e-03 * temperature ) * log(max( plateau_pressure_YH-initial_pressure_H2_enclosure_1, 1e-10))))^(-1)}' - - - - -initial_concentration_H_enclosure_2 = '${units ${fparse initial_atomic_fraction*density_Y} mol/m^3}' - -# diffusivity from Majer et al., Journal of Alloys and Compounds 330-332 (2002) 438-442. -diffusivity_Do = '${units 1 m^2/s}' -diffusivity_Ea = '${units 0.38 eV -> J}' -diffusivity_ratio_gas_YHx = '${fparse initial_concentration_H_enclosure_2 / initial_concentration_H_enclosure_1 * 10}' # this ratio is large and helps InterfaceDiffusion due to the ratio of concentrations -# Surface reaction rate from P. W. Fisher, M. Tanase, Journal of Nuclear Materials 122-123 (1984) 1536-1540. -reaction_rate_0 = '${units 4.95e5 1/s}' -reaction_rate_Ea = '${units 1.52 eV -> J}' - -# Domain size and mesh parameters -domain_length = '${units 1 m}' -num_nodes = 10 - -# time -simulation_time = '${units 300 s}' -dt_max = '${fparse simulation_time/10}' -dt_init = '${units 1e-3 s}' - -# Linear pressure ramp settings for the boundary condition -pressure_E = '${units 1e5 Pa}' # target/end pressure -P_rate = '${units ${fparse (pressure_E - initial_pressure_H2_enclosure_1 )/simulation_time} Pa/s}' # linear ramp rate - - -# convergence parameters -lower_value_threshold_concentration_enclosure_1 = -1e-20 -lower_value_threshold_concentration_enclosure_2 = -1e-20 - - - - -# file base -output_file_base = 'YHx_PCT_Low_to_High_1173K' - -[Mesh] - [generated] - type = GeneratedMeshGenerator - dim = 1 - nx = ${num_nodes} - xmax = ${domain_length} - [] - [enclosure_1] - type = SubdomainBoundingBoxGenerator - input = generated - block_id = 1 - bottom_left = '0 0 0' - top_right = '${fparse 1/2 * domain_length} 0 0' - [] - [enclosure_2] - type = SubdomainBoundingBoxGenerator - input = enclosure_1 - block_id = 2 - bottom_left = '${fparse 1/2 * domain_length} 0 0' - top_right = '${fparse domain_length} 0 0' - [] - [interface] - type = SideSetsBetweenSubdomainsGenerator - input = enclosure_2 - primary_block = 1 - paired_block = 2 - new_boundary = interface - [] - [interface_2] - type = SideSetsBetweenSubdomainsGenerator - input = interface - primary_block = 2 - paired_block = 1 - new_boundary = interface_2 - [] -[] - -[Variables] - [concentration_H_enclosure_1] - block = 1 - initial_condition = '${initial_concentration_H_enclosure_1}' - [] - [concentration_H_enclosure_2] - block = 2 - initial_condition = '${initial_concentration_H_enclosure_2}' - [] -[] - -[Bounds] - # To prevent negative concentrations - [concentration_H_enclosure_1_lower_bound] - type = ConstantBounds - variable = bounds_dummy_concentration_H_enclosure_1 - bounded_variable = concentration_H_enclosure_1 - bound_type = lower - bound_value = ${lower_value_threshold_concentration_enclosure_1} - [] - [concentration_H_enclosure_2_lower_bound] - type = ConstantBounds - variable = bounds_dummy_concentration_H_enclosure_2 - bounded_variable = concentration_H_enclosure_2 - bound_type = lower - bound_value = ${lower_value_threshold_concentration_enclosure_2} - [] -[] - -[BCs] - [concentration_H_enclosure_1_fixed] - type = FunctionDirichletBC - variable = concentration_H_enclosure_1 - boundary = left - function = 'function_BC_concentration_H_enclosure_1' - [] -[] - - -[Functions] - - [./function_BC_concentration_H_enclosure_1] - type = ParsedFunction - expression = '(${initial_pressure_H2_enclosure_1 } + t*${P_rate}) * 2.0 / (8.3145 * ${temperature})' - [../] - -[] - -[Kernels] - # Diffusion equation for H in enclosure 1 - [H_time_derivative_enclosure_1] - type = TimeDerivative - variable = concentration_H_enclosure_1 - block = '1' - [] - [H_diffusion_enclosure_1] - type = MatDiffusion - variable = concentration_H_enclosure_1 - diffusivity = diffusivity_gas - block = '1' - [] - # Diffusion equation for H in enclosure 2 - [H_time_derivative_enclosure_2] - type = TimeDerivative - variable = concentration_H_enclosure_2 - block = '2' - [] - [H_diffusion_enclosure_2] - type = MatDiffusion - variable = concentration_H_enclosure_2 - diffusivity = diffusivity_YHx - block = '2' - [] -[] - -[AuxVariables] - [temperature] - initial_condition = '${temperature}' - [] - [pressure_H2_enclosure_1] - initial_condition = '${initial_pressure_H2_enclosure_1}' - [] - [bounds_dummy_concentration_H_enclosure_1] - order = FIRST - family = LAGRANGE - [] - [bounds_dummy_concentration_H_enclosure_2] - order = FIRST - family = LAGRANGE - [] -[] - -[AuxKernels] - [pressure_H2_enclosure_1] - type = ParsedAux - variable = pressure_H2_enclosure_1 - coupled_variables = 'concentration_H_enclosure_1 temperature' - expression = '${R} * temperature * concentration_H_enclosure_1/2' - block = 1 - execute_on = 'initial timestep_end' - [] - -[] - -[Materials] - [diffusivity_YHx] - type = DerivativeParsedMaterial - property_name = diffusivity_YHx - coupled_variables = 'temperature' - expression = '${diffusivity_Do} * exp(-${fparse diffusivity_Ea*N_a/R}/temperature)' - outputs = exodus - [] - [diffusivity_gas] - type = DerivativeParsedMaterial - property_name = diffusivity_gas - material_property_names = diffusivity_YHx - expression = '${diffusivity_ratio_gas_YHx}*diffusivity_YHx' - outputs = exodus - [] - [reaction_rate_surface_YHx_1] - type = ADDerivativeParsedMaterial - property_name = reaction_rate_surface_YHx - coupled_variables = 'temperature' - expression = '${reaction_rate_0} * exp(-${fparse reaction_rate_Ea/boltzmann_constant}/temperature)' # 1/s - block = '1' - [] - [reaction_rate_surface_YHx_2] - type = ADDerivativeParsedMaterial - property_name = reaction_rate_surface_YHx - coupled_variables = 'temperature' - expression = '${reaction_rate_0} * exp(-${fparse reaction_rate_Ea/boltzmann_constant}/temperature)' # 1/s - block = '2' - [] -[] - -[InterfaceKernels] - [interface_diffusion] - type = InterfaceDiffusion - variable = concentration_H_enclosure_2 - neighbor_var = concentration_H_enclosure_1 - boundary = interface_2 - D = diffusivity_YHx - D_neighbor = diffusivity_gas - [] - [interface_reaction_YHx_PCT] - type = ADMatInterfaceReactionYHxPCT - variable = concentration_H_enclosure_2 - neighbor_var = concentration_H_enclosure_1 - neighbor_temperature = temperature - density = ${density_Y} - boundary = interface_2 - forward_rate = 'reaction_rate_surface_YHx' - backward_rate = 'reaction_rate_surface_YHx' - [] -[] - -[Postprocessors] - [temperature] - type = ElementAverageValue - variable = temperature - block = 1 - execute_on = 'initial timestep_end' - [] - [pressure_H2_enclosure_1] - type = ElementAverageValue - variable = pressure_H2_enclosure_1 - block = 1 - execute_on = 'initial timestep_end' - [] - [concentration_H_enclosure_1_at_interface] - type = SideAverageValue - boundary = interface - variable = concentration_H_enclosure_1 - outputs = 'csv console' - execute_on = 'initial timestep_end' - [] - [concentration_H_enclosure_2_at_interface] - type = SideAverageValue - boundary = interface_2 - variable = concentration_H_enclosure_2 - outputs = 'csv console' - execute_on = 'initial timestep_end' - [] - [atomic_fraction_H_enclosure_2_at_interface] - type = ParsedPostprocessor - pp_names = 'concentration_H_enclosure_2_at_interface' - expression = 'concentration_H_enclosure_2_at_interface / ${density_Y}' - outputs = 'csv console' - execute_on = 'initial timestep_end' - [] - [concentration_ratio_H2] - type = ParsedPostprocessor - expression = 'concentration_H_enclosure_1_at_interface / sqrt(concentration_H_enclosure_2_at_interface)' - pp_names = 'concentration_H_enclosure_1_at_interface concentration_H_enclosure_2_at_interface' - execute_on = 'initial timestep_end' - outputs = 'csv console' - [] - [pressure_H2_enclosure_1_at_interface] - type = SideAverageValue - boundary = interface - variable = pressure_H2_enclosure_1 - outputs = 'csv console' - execute_on = 'initial timestep_end' - [] - [concentration_H_encl_1_inventory] - type = ElementIntegralVariablePostprocessor - variable = concentration_H_enclosure_1 - block = 1 - execute_on = 'initial timestep_end' - [] - [concentration_H_encl_2_inventory] - type = ElementIntegralVariablePostprocessor - variable = concentration_H_enclosure_2 - block = 2 - execute_on = 'initial timestep_end' - [] - - # postprocessors for mass conservation - [mass_conservation_sum_encl1_encl2] - type = LinearCombinationPostprocessor - pp_names = 'concentration_H_encl_1_inventory concentration_H_encl_2_inventory' - pp_coefs = '1 1' - execute_on = 'initial timestep_end' - [] -[] - -[Preconditioning] - [smp] - type = SMP - full = true - [] -[] - -[Executioner] - type = Transient - end_time = ${simulation_time} - dtmax = ${dt_max} - nl_max_its = 16 - l_max_its = 30 - nl_rel_tol = 1e-4 - nl_abs_tol = 4e-12 - scheme = 'bdf2' - solve_type = 'Newton' - petsc_options_iname = '-pc_type -sub_pc_type -snes_type' - petsc_options_value = 'asm lu vinewtonrsls' # This petsc option helps prevent negative concentrations with bounds' - line_search = 'none' - [TimeStepper] - type = IterationAdaptiveDT - dt = ${dt_init} - optimal_iterations = 13 - iteration_window = 1 - growth_factor = 1.2 - cutback_factor = 0.9 - cutback_factor_at_failure = 0.9 - [] -[] - -[Outputs] - file_base = ${output_file_base} - csv = true - exodus = true -[] diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index 01bbbab29..6fdea0c6c 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -1,11 +1,25 @@ -# Import Required Libraries -# Import the necessary libraries, including pandas. - import matplotlib.pyplot as plt import numpy as np import pandas as pd from mpl_toolkits.mplot3d import Axes3D import os +from matplotlib.lines import Line2D + +from yhx_pct_metrics import ( + TOLERANCE, + ar_max_low_p, + ar_min_high_p, + atom_ratio_eq_lower_func, + atom_ratio_eq_upper_func, + atom_ratio_plateau_region_fit, + compute_all_fit_rmse, + compute_mape, + high_compute_prediction_rmspe, + low_compute_prediction_rmspe, + load_low_prediction_points, + load_high_prediction_points, + p0_lim_func, +) # Changes working directory to script directory (for consistent MooseDocs usage) script_folder = os.path.dirname(__file__) @@ -17,7 +31,7 @@ C_to_K = 273.15 # 0 C = 273.15 K temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C temperature_list = [x + 273.15 for x in temperature_list] # K -tolerance = 1.148 + # ============================================================================ # # Extract data from experiments if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder @@ -39,7 +53,7 @@ expData["Temperature (K)"] = temperature # Organize by increasing order of atom ratio expData = expData.sort_values(by="Atom Ratio (-)") - print(expData) + # print(expData) list_expData.append(expData) # ============================================================================ # @@ -113,16 +127,6 @@ def calculate_derivative(expData, x_col, y_col): for i, temperature in enumerate(temperature_list) ] - -# Define fitting function -def p0_lim_func(temperature): - return np.exp( - -26.1 - + 3.88 * 10 ** (-2) * np.array(temperature) - - 9.7 * 10 ** (-6) * np.square(temperature) - ) - - p0_lim = p0_lim_func(temperature_list) # Plot the fit along with the data from the plateau pressure as a function of temperature @@ -154,330 +158,14 @@ def p0_lim_func(temperature): plt.savefig("YHx_PCT_plateau_pressure_fit.png", bbox_inches="tight", dpi=300) plt.close(fig) - -# Local helper: minimum AR for the high-pressure branch (same form as used later in script) -def ar_min_high_p(T): - """ - Temperature-dependent minimum atom ratio for the high-pressure branch: - Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 - """ - T = float(T) - return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 - - -# ============================================================================ # -# Fit the high pressures as a function of temperature -def atom_ratio_eq_upper_func(temperature, pressure): - AR_min = ( - -1.01e-6 * temperature**2 + 2.55e-3 * temperature - 0.56166 - ) # AR minimum at high P - return 2 - 1.0015 * ( - AR_min - + np.exp( - 24.8902 - - 0.0253 * temperature - + (-0.3981 + 0.001 * temperature) - * (np.log(pressure - p0_lim_func(temperature))) - ) - ) ** (-1) - - -# Create a meshgrid for the fit surface -pressure_range = np.linspace( - (min(list_expData[0].iloc[:, 1])), (max(list_expData[0].iloc[:, 1])), 100 -) -temperature_range = np.linspace(min(temperature_list), max(temperature_list), 100) -pressure_mesh, temperature_mesh = np.meshgrid(pressure_range, temperature_range) - -atom_ratio_eq_upper = atom_ratio_eq_upper_func(temperature_range, pressure_range) - -# ============================================================================ # -# Compare simulation data against model -# Read simulation data -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - csv_folder = "../../../../../test/tests/yttrium_hydrogen_system/gold/" -else: # if in test folder - csv_folder = "./gold/" - -# High pressure files -TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") -TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") -TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") -TMAP8_prediction_T1173_P5e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P5e4_out.csv") - -TMAP8_prediction_T1273_P3e3_temperature = TMAP8_prediction_T1273_P3e3[ - "temperature" -].iat[-1] -TMAP8_prediction_T1273_P3e3_pressure = TMAP8_prediction_T1273_P3e3[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1273_P3e3_atomic_fraction = TMAP8_prediction_T1273_P3e3[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1273_P3e3_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1273_P3e3_temperature, TMAP8_prediction_T1273_P3e3_pressure -) - -TMAP8_prediction_T1173_P1e3_temperature = TMAP8_prediction_T1173_P1e3[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P1e3_pressure = TMAP8_prediction_T1173_P1e3[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P1e3_atomic_fraction = TMAP8_prediction_T1173_P1e3[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P1e3_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P1e3_temperature, TMAP8_prediction_T1173_P1e3_pressure -) - -TMAP8_prediction_T1173_P1e4_temperature = TMAP8_prediction_T1173_P1e4[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P1e4_pressure = TMAP8_prediction_T1173_P1e4[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P1e4_atomic_fraction = TMAP8_prediction_T1173_P1e4[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P1e4_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P1e4_temperature, TMAP8_prediction_T1173_P1e4_pressure -) - -TMAP8_prediction_T1173_P5e4_temperature = TMAP8_prediction_T1173_P5e4[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P5e4_pressure = TMAP8_prediction_T1173_P5e4[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P5e4_atomic_fraction = TMAP8_prediction_T1173_P5e4[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P5e4_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P5e4_temperature, TMAP8_prediction_T1173_P5e4_pressure -) - - -# Low-pressure fit -def atom_ratio_eq_lower_func(T, P): - p0 = p0_lim_func(T) - arg = np.maximum(p0 - P, 1e-12) - with np.errstate(divide="ignore", invalid="ignore"): - return (1.01e-6 * np.square(T) - 2.556e-3 * T + 2.156) - 10 * ( - 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.8296 - 2.69e-3 * T) * np.log(arg)) - ) ** (-1) - - -<<<<<<< HEAD -def atom_ratio_eq_upper_func(T, P): - p0 = p0_lim_func(T) - arg = np.maximum(P - p0, 1e-12) - with np.errstate(divide="ignore", invalid="ignore"): - return 2.0 - ( - 1.0 + np.exp(21.6 - 0.0225 * T + (-0.0445 + 7.18e-4 * T) * np.log(arg)) - ) ** (-1) - - -def rmse(y_true, y_pred): - return np.sqrt(np.mean((y_true - y_pred) ** 2)) - - -# ------------------------------------------------------------------------------ -# Load experimental data -# ------------------------------------------------------------------------------ - -data_by_temp = {} - -for T in TEMPERATURES_K: - path_k = os.path.join(exp_data_dir, f"{int(T)}.csv") - path_c = os.path.join(exp_data_dir, f"{int(round(T - 273.15))}.csv") - f = path_k if os.path.exists(path_k) else path_c - - if not os.path.exists(f): - print( - f"WARNING: missing experimental CSV for {T} K -> tried {path_k} and {path_c}" - ) - continue - - df = pd.read_csv(f) - - # Pressure columns accepted: log10(Pa), Pa, or mmHg - if COL_PRESSURE_EXP_LOG in df.columns: - df[COL_PRESSURE_PA] = 10 ** df[COL_PRESSURE_EXP_LOG] - elif COL_PRESSURE_PA in df.columns: - df[COL_PRESSURE_PA] = df[COL_PRESSURE_PA].astype(float) - elif COL_PRESSURE_MMHG in df.columns: - df[COL_PRESSURE_PA] = df[COL_PRESSURE_MMHG].astype(float) * MMHG_TO_PA -# ============================================================================= # -# General parameters -mmHg_to_Pa = 133.322 # 1 mmHg = 133.322 Pa -C_to_K = 273.15 # 0 C = 273.15 K -temperature_list = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C -temperature_list = [x + 273.15 for x in temperature_list] # K -tolerance = 1.148 -# ============================================================================ # -# Extract data from experiments -if "/tmap8/doc/" in script_folder.lower(): # if in documentation folder - folderPath = "../../../../../test/tests/yttrium_hydrogen_system/" -else: # if in test folder - folderPath = "" -folderNameExpData = "PCT_data" -list_expData = [] -for temperature in temperature_list: - # Read the CSV file into a DataFrame - expData = pd.read_csv( - folderPath + folderNameExpData + "/" + str(int(temperature - C_to_K)) + ".csv" - ) - # Update units from mm HG to Pa - expData["Partial Pressure (Pa)"] = expData["Partial Pressure (mm Hg)"] * mmHg_to_Pa - # Delete column with pressure in mm Hg - expData = expData.drop(columns=["Partial Pressure (mm Hg)"]) - # Add a column for temperature - expData["Temperature (K)"] = temperature - # Organize by increasing order of atom ratio - expData = expData.sort_values(by="Atom Ratio (-)") - print(expData) - list_expData.append(expData) - -# ============================================================================ # -# Identify plateau region - - -# Method to calculate the numerical derivative -def calculate_derivative(expData, x_col, y_col): - x = expData.iloc[:, x_col] - y = expData.iloc[:, y_col] - dy_dx = np.gradient(y, x) - return dy_dx - - -# List to store plateau positions for each temperature -plateau_positions = {} - -# Loop through each temperature and calculate the derivative -for i, temperature in enumerate(temperature_list): - x_col = 0 # atom ratio - y_col = 1 # pressure - dy_dx = calculate_derivative(list_expData[i], x_col, y_col) # derivative - dy_dx_y = dy_dx / list_expData[i].iloc[:, y_col] - - # Identify the range of derivatives that correspond to the plateau region - plateau_threshold = 1 # Define a threshold for the plateau region - plateau_edges = np.where(dy_dx_y < plateau_threshold)[0] - - # Find the start and end indices of the plateau region - if len(plateau_edges) > 0: - start_index = plateau_edges[0] - end_index = plateau_edges[-1] - else: - raise ValueError(f"CSV {f} missing pressure columns") - - # Atom ratio harmonization - if COL_ATOM_RATIO not in df.columns: - if "Atom Ratio (-)" in df.columns: - df[COL_ATOM_RATIO] = df["Atom Ratio (-)"] - else: - raise ValueError(f"CSV {f} missing atom ratio column") - - df = df[[COL_PRESSURE_PA, COL_ATOM_RATIO]].dropna().sort_values(COL_PRESSURE_PA) - data_by_temp[T] = df.reset_index(drop=True) - -# ------------------------------------------------------------------------------ -# Raw plot -# ------------------------------------------------------------------------------ - -fig = plt.figure(figsize=(10, 6)) -for T in TEMPERATURES_K: - df = data_by_temp.get(T) - if df is None: - continue - plt.scatter(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA], s=16, label=f"{T}.15 K") - plt.plot(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA]) - -plt.yscale("log") -plt.xlabel("Atom Ratio (-)") -plt.ylabel("Partial Pressure (Pa)") -plt.grid(True) -plt.legend() -plt.tight_layout() -plt.savefig("YHx_PCT_Data.png", dpi=FIG_DPI) -plt.close(fig) - -# ------------------------------------------------------------------------------ -# Plateau fit -# ------------------------------------------------------------------------------ - -p0_vals = p0_lim_func(np.array(TEMPERATURES_K, dtype=float)) -sel_T, sel_P = [], [] - -for T in TEMPERATURES_K: - df = data_by_temp.get(T) - if df is None: - continue - AR = df[COL_ATOM_RATIO].values - P = df[COL_PRESSURE_PA].values - idx = np.where(AR > ATOM_RATIO_LOW)[0] - if idx.size: - sel_T.append(T) - sel_P.append(P[idx[0]]) - -fig = plt.figure(figsize=(5, 5)) -plt.plot(TEMPERATURES_K, p0_vals, "--", label="Fit") -if sel_T: - plt.scatter(sel_T, sel_P, color="red", s=24, label="Plateau Pressures") -plt.yscale("log") -plt.xlabel("Temperature (K)") -plt.ylabel("Pressure (Pa)") -plt.grid(True) -plt.legend() -plt.tight_layout() -plt.savefig("YHx_PCT_plateau_pressure_fit.png", dpi=FIG_DPI) -plt.close(fig) - -# ------------------------------------------------------------------------------ -# TMAP8 Data -# ------------------------------------------------------------------------------ - -======= -# Read low-pressure TMAP8 outputs and compute analytical low-fit values ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -low_files = { - "YHx_PCT_T1573_P5e3_out.csv", - "YHx_PCT_T1473_P3e3_out.csv", - "YHx_PCT_T1273_P3e2_out.csv", - "YHx_PCT_T1573_P6e2_out.csv", -} - -low_predictions = [] # store tuples for plotting later - -for fname in low_files: - df = pd.read_csv(csv_folder + fname) - - T = df["temperature"].iat[-1] - P = df["pressure_H2_enclosure_1_at_interface"].iat[-1] - xH = df["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] - - xH_model_low = atom_ratio_eq_lower_func(T, P) - - low_predictions.append( - { - "file": fname, - "T": T, - "P": P, - "xH": xH, - "xH_model": xH_model_low, - "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), - } - ) - # ============================================================================ # -# Colors (consistent palette by temperature) +# Colors TEMP_COLOR_MAP = { - 1173: "#1f77b4", # blue - 1273: "#ff7f0e", # orange - 1373: "#2ca02c", # green - 1473: "#d62728", # red - 1573: "#9467bd", # purple + 1173: "#1f77b4", + 1273: "#ff7f0e", + 1373: "#2ca02c", + 1473: "#d62728", + 1573: "#9467bd", } @@ -488,41 +176,8 @@ def color_for_T(T, idx): palette = plt.cm.tab20 return palette(idx % 20) -<<<<<<< HEAD -<<<<<<< HEAD - -# ------------------------------------------------------------------------------ -# Combined 2D Fit Figure -# ------------------------------------------------------------------------------ - - -# Local helper: minimum AR for the high-pressure branch (same form as used later in script) -def ar_min_high_p(T): - """ - Temperature-dependent minimum atom ratio for the high-pressure branch: - Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 - """ - T = float(T) - return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 - # ============================================================================ # -# Fit the high pressures as a function of temperature -def atom_ratio_eq_upper_func(temperature, pressure): - AR_min = ( - -1.01e-6 * temperature**2 + 2.55e-3 * temperature - 0.56166 - ) # AR minimum at high P - return 2 - 1.0015 * ( - AR_min - + np.exp( - 24.8902 - - 0.0253 * temperature - + (-0.3981 + 0.001 * temperature) - * (np.log(pressure - p0_lim_func(temperature))) - ) - ) ** (-1) - - # Create a meshgrid for the fit surface pressure_range = np.linspace( (min(list_expData[0].iloc[:, 1])), (max(list_expData[0].iloc[:, 1])), 100 @@ -540,284 +195,36 @@ def atom_ratio_eq_upper_func(temperature, pressure): else: # if in test folder csv_folder = "./gold/" -# High pressure files -TMAP8_prediction_T1273_P3e3 = pd.read_csv(csv_folder + "YHx_PCT_T1273_P3e3_out.csv") -TMAP8_prediction_T1173_P1e3 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e3_out.csv") -TMAP8_prediction_T1173_P1e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P1e4_out.csv") -TMAP8_prediction_T1173_P5e4 = pd.read_csv(csv_folder + "YHx_PCT_T1173_P5e4_out.csv") - -TMAP8_prediction_T1273_P3e3_temperature = TMAP8_prediction_T1273_P3e3[ - "temperature" -].iat[-1] -TMAP8_prediction_T1273_P3e3_pressure = TMAP8_prediction_T1273_P3e3[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1273_P3e3_atomic_fraction = TMAP8_prediction_T1273_P3e3[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1273_P3e3_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1273_P3e3_temperature, TMAP8_prediction_T1273_P3e3_pressure -) - -TMAP8_prediction_T1173_P1e3_temperature = TMAP8_prediction_T1173_P1e3[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P1e3_pressure = TMAP8_prediction_T1173_P1e3[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P1e3_atomic_fraction = TMAP8_prediction_T1173_P1e3[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P1e3_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P1e3_temperature, TMAP8_prediction_T1173_P1e3_pressure -) - -TMAP8_prediction_T1173_P1e4_temperature = TMAP8_prediction_T1173_P1e4[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P1e4_pressure = TMAP8_prediction_T1173_P1e4[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P1e4_atomic_fraction = TMAP8_prediction_T1173_P1e4[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P1e4_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P1e4_temperature, TMAP8_prediction_T1173_P1e4_pressure -) - -TMAP8_prediction_T1173_P5e4_temperature = TMAP8_prediction_T1173_P5e4[ - "temperature" -].iat[-1] -TMAP8_prediction_T1173_P5e4_pressure = TMAP8_prediction_T1173_P5e4[ - "pressure_H2_enclosure_1_at_interface" -].iat[-1] -TMAP8_prediction_T1173_P5e4_atomic_fraction = TMAP8_prediction_T1173_P5e4[ - "atomic_fraction_H_enclosure_2_at_interface" -].iat[-1] -analytical_equation_T1173_P5e4_atomic_fraction = atom_ratio_eq_upper_func( - TMAP8_prediction_T1173_P5e4_temperature, TMAP8_prediction_T1173_P5e4_pressure -) - - -# Low-pressure fit -def atom_ratio_eq_lower_func(T, P): - p0 = p0_lim_func(T) - arg = np.maximum(p0 - P, 1e-12) - with np.errstate(divide="ignore", invalid="ignore"): - return (1.01e-6 * np.square(T) - 2.556e-3 * T + 2.156) - 10 * ( - 0.001 + np.exp(-50.0 + 5.73e-2 * T + (0.8296 - 2.69e-3 * T) * np.log(arg)) - ) ** (-1) - - -def atom_ratio_eq_upper_func(T, P): - p0 = p0_lim_func(T) - arg = np.maximum(P - p0, 1e-12) - with np.errstate(divide="ignore", invalid="ignore"): - return 2.0 - ( - 1.0 + np.exp(21.6 - 0.0225 * T + (-0.0445 + 7.18e-4 * T) * np.log(arg)) - ) ** (-1) - - -def rmse(y_true, y_pred): - return np.sqrt(np.mean((y_true - y_pred) ** 2)) - - -# ------------------------------------------------------------------------------ -# Load experimental data -# ------------------------------------------------------------------------------ - -data_by_temp = {} - -for T in TEMPERATURES_K: - path_k = os.path.join(exp_data_dir, f"{int(T)}.csv") - path_c = os.path.join(exp_data_dir, f"{int(round(T - 273.15))}.csv") - f = path_k if os.path.exists(path_k) else path_c - - if not os.path.exists(f): - print( - f"WARNING: missing experimental CSV for {T} K -> tried {path_k} and {path_c}" - ) - continue - - df = pd.read_csv(f) - - # Pressure columns accepted: log10(Pa), Pa, or mmHg - if COL_PRESSURE_EXP_LOG in df.columns: - df[COL_PRESSURE_PA] = 10 ** df[COL_PRESSURE_EXP_LOG] - elif COL_PRESSURE_PA in df.columns: - df[COL_PRESSURE_PA] = df[COL_PRESSURE_PA].astype(float) - elif COL_PRESSURE_MMHG in df.columns: - df[COL_PRESSURE_PA] = df[COL_PRESSURE_MMHG].astype(float) * MMHG_TO_PA - else: - raise ValueError(f"CSV {f} missing pressure columns") - - # Atom ratio harmonization - if COL_ATOM_RATIO not in df.columns: - if "Atom Ratio (-)" in df.columns: - df[COL_ATOM_RATIO] = df["Atom Ratio (-)"] - else: - raise ValueError(f"CSV {f} missing atom ratio column") - - df = df[[COL_PRESSURE_PA, COL_ATOM_RATIO]].dropna().sort_values(COL_PRESSURE_PA) - data_by_temp[T] = df.reset_index(drop=True) - -# ------------------------------------------------------------------------------ -# Raw plot -# ------------------------------------------------------------------------------ - -fig = plt.figure(figsize=(10, 6)) -for T in TEMPERATURES_K: - df = data_by_temp.get(T) - if df is None: - continue - plt.scatter(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA], s=16, label=f"{T}.15 K") - plt.plot(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA]) - -p0_lim = p0_lim_func(temperature_list) - -for T in TEMPERATURES_K: - df = data_by_temp.get(T) - if df is None: - continue - AR = df[COL_ATOM_RATIO].values - P = df[COL_PRESSURE_PA].values - idx = np.where(AR > ATOM_RATIO_LOW)[0] - if idx.size: - sel_T.append(T) - sel_P.append(P[idx[0]]) - -fig = plt.figure(figsize=(5, 5)) -plt.plot(TEMPERATURES_K, p0_vals, "--", label="Fit") -if sel_T: - plt.scatter(sel_T, sel_P, color="red", s=24, label="Plateau Pressures") -plt.yscale("log") -plt.xlabel("Temperature (K)") -plt.ylabel("Pressure (Pa)") -plt.grid(True) -plt.legend() -plt.tight_layout() -plt.savefig("YHx_PCT_plateau_pressure_fit.png", dpi=FIG_DPI) -plt.close(fig) - -# ------------------------------------------------------------------------------ -# TMAP8 Data -# ------------------------------------------------------------------------------ - -# ============================================================================ # -# Create a meshgrid for the fit surface -pressure_range = np.linspace( - (min(list_expData[0].iloc[:, 1])), (max(list_expData[0].iloc[:, 1])), 100 -) -temperature_range = np.linspace(min(temperature_list), max(temperature_list), 100) -pressure_mesh, temperature_mesh = np.meshgrid(pressure_range, temperature_range) - - T = df["temperature"].iat[-1] - P = df["pressure_H2_enclosure_1_at_interface"].iat[-1] - xH = df["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] - - xH_model_low = atom_ratio_eq_lower_func(T, P) - -<<<<<<< HEAD -<<<<<<< HEAD -<<<<<<< HEAD -prediction_points = load_prediction_points(csv_folder) -prediction_rmspe = compute_prediction_rmspe(csv_folder) - -======= -# ------------------------------------------------------------------------------ -======= - low_predictions.append({ - "file": fname, - "T": T, - "P": P, - "xH": xH, - "xH_model": xH_model_low, - "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), - }) -======= - low_predictions.append( - { - "file": fname, - "T": T, - "P": P, - "xH": xH, - "xH_model": xH_model_low, - "error_pct": (abs(xH - xH_model_low) / xH_model_low * 100), - } - ) ->>>>>>> 3c02387f (Formatting) - -# ============================================================================ # ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -# Colors (consistent palette by temperature) -TEMP_COLOR_MAP = { - 1173: "#1f77b4", # blue - 1273: "#ff7f0e", # orange - 1373: "#2ca02c", # green - 1473: "#d62728", # red - 1573: "#9467bd", # purple -} - +# Read high-pressure simulation data +high_prediction_points = load_high_prediction_points(csv_folder) +high_prediction_rmspe = high_compute_prediction_rmspe(csv_folder) -def color_for_T(T, idx): - Ti = int(T) - if Ti in TEMP_COLOR_MAP: - return TEMP_COLOR_MAP[Ti] - palette = plt.cm.tab20 - return palette(idx % 20) +# Read low-pressure simulation data +low_predictions = load_low_prediction_points(csv_folder) +low_prediction_rmspe = low_compute_prediction_rmspe(csv_folder) -<<<<<<< HEAD -<<<<<<< HEAD - -# ------------------------------------------------------------------------------ -# Combined 2D Fit Figure -# ------------------------------------------------------------------------------ ->>>>>>> 6de057a7 (Appling patches to python and C files) +# Directory for the full low-to-high TMAP8 +gold_dir = os.path.join(folderPath, "gold") +EPS = 1e-12 # Safety factor for analytical fits # ============================================================================ # # Plot the experimental data, the fit, and the TMAP8 results -======= -======= - ->>>>>>> 3c02387f (Formatting) -======= - ->>>>>>> 3c02387f (Formatting) -# ============================================================================ # -# Plot the experimental data, the fit, and the TMAP8 results on a 3D plot ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -======= -# ============================================================================ # -# Plot the experimental data, the fit, and the TMAP8 results on a 3D plot ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) fig = plt.figure(figsize=(12, 8)) ax = fig.add_subplot(111, projection="3d") -# Plot all the data points (colored by temperature) -for i, expData in enumerate(list_expData): - T = expData["Temperature (K)"].iloc[0] - color_T = color_for_T(T, i) +# Plot all the data points +for expData in list_expData: ax.scatter( expData["Partial Pressure (Pa)"], expData["Temperature (K)"], expData["Atom Ratio (-)"], -<<<<<<< HEAD -<<<<<<< HEAD - label=f"{T} K", -======= - label=f'{T} K', ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -======= - label=f"{T} K", ->>>>>>> 3c02387f (Formatting) - color=color_T, - s=16, + label=f'{expData["Temperature (K)"].iloc[0]} K', ) -# Initialize atom_ratio_mesh with the correct dimensions (High Pressure) +# Initialize atom_ratio_mesh with the correct dimensions atom_ratio_eq_upper_mesh = np.zeros_like(pressure_mesh) -# Create a surface for the fit (High Pressure) +# Create a surface for the fit for i, pressure in enumerate(pressure_range): for j, temperature in enumerate(temperature_range): atom_ratio_eq_upper_mesh[j, i] = ( @@ -826,47 +233,30 @@ def color_for_T(T, idx): else 0 ) -# Initialize atom_ratio_mesh with the correct dimensions (Low Pressure) +# Plot the fit surface +ax.plot_surface( + pressure_mesh, temperature_mesh, atom_ratio_eq_upper_mesh, color="blue", alpha=0.3 +) + +# Initialize atom_ratio_mesh with the correct dimensions (low-pressure branch) atom_ratio_eq_lower_mesh = np.zeros_like(pressure_mesh) -# Create a surface for the fit (Low Pressure) +# Create a surface for the low-pressure fit for i, pressure in enumerate(pressure_range): for j, temperature in enumerate(temperature_range): if pressure <= p0_lim_func(temperature): atom_ratio_eq_lower_mesh[j, i] = ( atom_ratio_eq_lower_func(temperature, pressure) -<<<<<<< HEAD -<<<<<<< HEAD if pressure < p0_lim_func(temperature) else 0 -======= - if pressure < p0_lim_func(temperature) - else 0 ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -======= - if pressure < p0_lim_func(temperature) - else 0 ->>>>>>> 3c02387f (Formatting) ) -# Plot the fit surface (High Pressure) -ax.plot_surface( - pressure_mesh, temperature_mesh, atom_ratio_eq_upper_mesh, color="blue", alpha=0.3 -) -# Plot the fit surface (Low Pressure) +# Plot the low-pressure fit surface ax.plot_surface( pressure_mesh, temperature_mesh, atom_ratio_eq_lower_mesh, color="green", alpha=0.3 ) -<<<<<<< HEAD -<<<<<<< HEAD -ax.set_xlabel("Pressure (Pa)") -======= ax.set_xlabel("Partial Pressure (Pa)") ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -======= -ax.set_xlabel("Pressure (Pa)") ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) ax.set_ylabel("Temperature (K)") ax.set_zlabel("Atom Ratio (-)") ax.set_title( @@ -879,1540 +269,261 @@ def color_for_T(T, idx): plt.savefig("YHx_PCT_fit_3D.png", bbox_inches="tight", dpi=300) plt.close(fig) -# Initialize a dictionary to store RMSE values for each temperature -RMSE_values_high = {} # (High pressure) -RMSE_values_low = {} # (Low pressure) +# Compute the low- and high-pressure branch fit RMSE against experimental data +RMSE_values_low, RMSE_values_high = compute_all_fit_rmse(list_expData, temperature_list) # Plot the data points and the fit function for each temperature -fig = plt.figure(figsize=(12, 6)) - -print("temperature_list", temperature_list) -<<<<<<< HEAD -<<<<<<< HEAD -# -------------------- Legend collections -------------------- -high_data_handles, high_data_labels = [], [] -high_fit_handles, high_fit_labels = [], [] -low_fit_handles, low_fit_labels = [], [] +fig = plt.figure(figsize=(12, 8)) -# NEW: distinct legend group for Plateau region -plateau_fit_handles, plateau_fit_labels = [], [] -tmap_high_handles, tmap_high_labels = [], [] -tmap_low_handles, tmap_low_labels = [], [] +high_data_handles, high_data_labels = [], [] +fit_handles, fit_labels = [], [] +tmap_handles, tmap_labels = [], [] for i, temperature in enumerate(temperature_list): # Extract the data points for the current temperature expData = list_expData[i] - pressures = expData["Partial Pressure (Pa)"] - atom_ratios = expData["Atom Ratio (-)"] - - # color by temperature + pressures = expData["Partial Pressure (Pa)"].to_numpy(dtype=float) + atom_ratios = expData["Atom Ratio (-)"].to_numpy(dtype=float) color_T = color_for_T(temperature, i) - # Ensure we have arrays - pressures_arr = np.asarray(pressures, dtype=float) - atom_ratios_arr = np.asarray(atom_ratios, dtype=float) + # Plot the data points + sc = plt.scatter(atom_ratios, pressures, color=color_T, s=16) + high_data_handles.append(sc) + high_data_labels.append(f"{temperature} K Data") + + p0_T = float(p0_lim_func(temperature)) - # -------------------- plot FULL experimental data -------------------- - # CHANGED: swapped axes — x=atom_ratios_arr, y=pressures_arr - sc_all = plt.scatter( - atom_ratios_arr, - pressures_arr, - color=color_T, - s=16, + # Calculate the fit values using the function, over the pressure range spanned by the data + P_line = np.logspace( + np.log10(max(pressures.min(), 1e-12)), np.log10(pressures.max()), 400 ) - high_data_handles.append(sc_all) - high_data_labels.append(f"{temperature} K Data") - # -------------------------------------------------------------------------------------------- - - index_limit = plateau_positions[temperature]["end_index"] - if index_limit is not None: - # Select only the values that are above the transition region - pressures_upper = pressures[index_limit:] - atom_ratios_upper = atom_ratios[index_limit:] - - # Calculate the fit values using the function - fit_values_upper = atom_ratio_eq_upper_func(temperature, pressures_upper) - - # remove nan values from fit_values_upper and the corresponding index from atom_ratios_upper and pressures_upper - index_not_nan = ~np.isnan(fit_values_upper) - fit_values_upper = fit_values_upper[index_not_nan] - atom_ratios_upper = atom_ratios_upper[index_not_nan] - pressures_upper = pressures_upper[index_not_nan] - - # Calculate the RMSE for the current temperature (high) - RMSE = np.sqrt( - np.mean((np.array(atom_ratios_upper) - np.array(fit_values_upper)) ** 2) + AR_low_line = atom_ratio_eq_lower_func(temperature, P_line) + AR_high_line = atom_ratio_eq_upper_func(temperature, P_line) + + # remove nan values and restrict each branch to the domain it's valid in + mask_low_use = ( + np.isfinite(AR_low_line) + & ((P_line / p0_T) < TOLERANCE) + & (AR_low_line <= ar_max_low_p(temperature)) + ) + mask_high_use = ( + np.isfinite(AR_high_line) + & ((P_line / p0_T) > TOLERANCE) + & (AR_high_line >= 1.0) + ) + + # Calculate the RMSE for the current temperature (computed in yhx_pct_metrics.py) + RMSE_low = RMSE_values_low.get(temperature, np.nan) + RMSE_high = RMSE_values_high.get(temperature, np.nan) + + # Plot the fit function (low-pressure branch) + if np.any(mask_low_use): + (ln_lo,) = plt.plot( + AR_low_line[mask_low_use], + P_line[mask_low_use], + color=color_T, + linestyle="--", + linewidth=1.8, + ) + fit_handles.append(ln_lo) + fit_labels.append( + f"{temperature} K Low P Fit (RMSE: {RMSE_low:.2f})" + if np.isfinite(RMSE_low) + else f"{temperature} K Low P Fit (RMSE: n/a)" ) - RMSE_values_high[temperature] = RMSE - # CHANGED: swapped axes — x=fit_values_upper, y=pressures_upper + # Plot the fit function (high-pressure branch) + if np.any(mask_high_use): (ln_hi,) = plt.plot( - fit_values_upper, - pressures_upper, + AR_high_line[mask_high_use], + P_line[mask_high_use], color=color_T, linestyle="-", + linewidth=1.8, ) - high_fit_handles.append(ln_hi) - high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") - - def ar_max_low_p(T): - """ - Temperature-dependent maximum atom ratio for the low-pressure branch: - Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 - """ - T = float(T) - return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 - - # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) - Ar_Max_Low_P_T = ar_max_low_p(temperature) - - # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) - mask = atom_ratios_arr <= Ar_Max_Low_P_T - low_p_index = np.where(mask)[0][-1] if np.any(mask) else None - - # plot the lower-pressure fit and data below the plateau with RMSE - if low_p_index is not None: - # Values at and below the threshold index (include low_p_index to capture edge) - pressures_lower = pressures_arr[: low_p_index + 1] - atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] - - # Compute the lower-fit values - fit_values_lower = atom_ratio_eq_lower_func(temperature, pressures_lower) - - # Remove NaNs (domain or numerical issues) - index_not_nan_low = ~np.isnan(fit_values_lower) - fit_values_lower = fit_values_lower[index_not_nan_low] - atom_ratios_lower = atom_ratios_lower[index_not_nan_low] - pressures_lower = pressures_lower[index_not_nan_low] - - # Calculate the RMSE for the current temperature (low) - RMSE = np.sqrt( - np.mean((np.array(atom_ratios_lower) - np.array(fit_values_lower)) ** 2) + fit_handles.append(ln_hi) + fit_labels.append( + f"{temperature} K High P Fit (RMSE: {RMSE_high:.2f})" + if np.isfinite(RMSE_high) + else f"{temperature} K High P Fit (RMSE: n/a)" ) - RMSE_values_low[temperature] = RMSE - # CHANGED: swapped axes — x=fit_values_lower, y=pressures_lower - (ln_lo,) = plt.plot( - fit_values_lower, - pressures_lower, - color=color_T, - linestyle="--", - label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}", - ) - -<<<<<<< HEAD - # Plot the data points - plt.scatter(pressures_upper, atom_ratios_upper, label=f"{temperature} K Data") - - # Plot the fit function - plt.plot( - pressures_upper, - fit_values_upper, - label=f"{temperature} K Fit (RMSE: {RMSE:.2f})", - ) -# Collect handles/labels -======= - -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) -# -------------------- Legend collections -------------------- ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -high_data_handles, high_data_labels = [], [] -high_fit_handles, high_fit_labels = [], [] -low_fit_handles, low_fit_labels = [], [] - -# NEW: distinct legend group for Plateau region -plateau_fit_handles, plateau_fit_labels = [], [] - -tmap_high_handles, tmap_high_labels = [], [] -tmap_low_handles, tmap_low_labels = [], [] - -for i, temperature in enumerate(temperature_list): - # Extract the data points for the current temperature - expData = list_expData[i] - pressures = expData["Partial Pressure (Pa)"] - atom_ratios = expData["Atom Ratio (-)"] - - # color by temperature - color_T = color_for_T(temperature, i) - - # Ensure we have arrays - pressures_arr = np.asarray(pressures, dtype=float) - atom_ratios_arr = np.asarray(atom_ratios, dtype=float) - - # -------------------- plot FULL experimental data -------------------- - # CHANGED: swapped axes — x=atom_ratios_arr, y=pressures_arr - sc_all = plt.scatter( - atom_ratios_arr, - pressures_arr, - color=color_T, - s=16, - ) - high_data_handles.append(sc_all) - high_data_labels.append(f"{temperature} K Data") - # -------------------------------------------------------------------------------------------- - - index_limit = plateau_positions[temperature]["end_index"] - if index_limit is not None: - # Select only the values that are above the transition region - pressures_upper = pressures[index_limit:] - atom_ratios_upper = atom_ratios[index_limit:] - - # Calculate the fit values using the function - fit_values_upper = atom_ratio_eq_upper_func(temperature, pressures_upper) - - # remove nan values from fit_values_upper and the corresponding index from atom_ratios_upper and pressures_upper - index_not_nan = ~np.isnan(fit_values_upper) - fit_values_upper = fit_values_upper[index_not_nan] - atom_ratios_upper = atom_ratios_upper[index_not_nan] - pressures_upper = pressures_upper[index_not_nan] - - # Calculate the RMSE for the current temperature (high) - RMSE = np.sqrt( - np.mean((np.array(atom_ratios_upper) - np.array(fit_values_upper)) ** 2) - ) - RMSE_values_high[temperature] = RMSE - - # CHANGED: swapped axes — x=fit_values_upper, y=pressures_upper - (ln_hi,) = plt.plot( - fit_values_upper, - pressures_upper, - color=color_T, - linestyle="-", - ) - high_fit_handles.append(ln_hi) - high_fit_labels.append(f"{temperature} K High P Fit RMSE {RMSE:.2f}") - -<<<<<<< HEAD -# plot the TMAP8 predictions -for point in prediction_points: - error = abs(point["prediction"] - point["reference"]) / point["reference"] * 100 - plt.scatter( - point["pressure"], - point["prediction"], - label=( - f'{point["temperature"]} K and {point["pressure"]:.2f} Pa prediction ' - f"(error: {error:.2f} %)" - ), - marker="x", - color="k", - s=90, - ) -======= - # Include RMSE in low fit legend ordering - low_fit_handles.append(ln_lo) - low_fit_labels.append(f"{temperature} K Low P Fit RMSE {RMSE:.2f}") - - -# -------------------- Combined fit: Low ↔ Plateau ↔ High (by AR thresholds) -------------------- -# Local helper: plateau-region fit (identical to the later section; included here to avoid reordering) -def atom_ratio_plateau_region_fit(T, P): - - T = float(T) - p0 = float(p0_lim_func(T)) # plateau pressure reference - denom = max(tolerance * p0, 1e-20) - arg = np.maximum(np.asarray(P, dtype=float) / denom, 1e-12) - return (1.325 - 2.177e-04 * T) + (1.056e01 - 4.35e-03 * T) * np.log(arg) - - -# Local helper: minimum AR for the high-pressure branch (same form as used later in script) -def ar_min_high_p(T): - """ - Temperature-dependent minimum atom ratio for the high-pressure branch: - Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 - """ - T = float(T) - return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 - - -# Helper: branch selection for a single (T, P) using same domain + AR-threshold rules -def select_branch(T, P): - T = float(T) - P = float(P) - p0_T = float(p0_lim_func(T)) - - # Evaluate the three branches at this point - AR_low = atom_ratio_eq_lower_func(T, np.array([P])) - AR_high = atom_ratio_eq_upper_func(T, np.array([P])) - AR_plateau = atom_ratio_plateau_region_fit(T, np.array([P])) - - AR_low = AR_low[0] if np.size(AR_low) else np.nan - AR_high = AR_high[0] if np.size(AR_high) else np.nan - AR_plateau = AR_plateau[0] if np.size(AR_plateau) else np.nan - - # Thresholds - AR_low_max = ar_max_low_p(T) - AR_high_min = ar_min_high_p(T) - - # Domains - is_low_dom = (P / p0_T) < tolerance - is_high_dom = (P / p0_T) > tolerance - - use_low = np.isfinite(AR_low) and is_low_dom and (AR_low <= AR_low_max) - use_high = np.isfinite(AR_high) and is_high_dom and (AR_high >= AR_high_min) - use_plat = ( - np.isfinite(AR_plateau) - and (AR_plateau > AR_low_max) - and (AR_plateau < AR_high_min) - ) - - if use_low: - return "low" - if use_high: - return "high" - return "plateau" - - -# Create a unified pressure span for this temperature (covering the experimental range) -Pmin = max(np.nanmin(np.asarray(pressures, dtype=float)), 1e-12) -Pmax = np.nanmax(np.asarray(pressures, dtype=float)) -if np.isfinite(Pmin) and np.isfinite(Pmax) and Pmax > Pmin: - P_line = np.logspace(np.log10(Pmin), np.log10(Pmax), 400) -else: - # Fallback to a reasonable span around p0 if experimental range is odd - p0_T = float(p0_lim_func(temperature)) - P_line = np.logspace(np.log10(max(p0_T / 10.0, 1e-12)), np.log10(p0_T * 10.0), 400) - -# Compute fits on their natural domains -p0_T = float(p0_lim_func(temperature)) -AR_low_line = np.full_like(P_line, np.nan, dtype=float) -AR_high_line = np.full_like(P_line, np.nan, dtype=float) -AR_plateau_line = np.full_like(P_line, np.nan, dtype=float) - -# Low-branch (domain) -mask_low_domain = (P_line / p0_T) < tolerance -AR_low_line[mask_low_domain] = atom_ratio_eq_lower_func( - temperature, P_line[mask_low_domain] -) - -# Plateau branch (defined for all P, will be clipped by AR thresholds) -AR_plateau_line[:] = atom_ratio_plateau_region_fit(temperature, P_line) - -# High-branch (domain) -mask_high_domain = (P_line / p0_T) > tolerance -AR_high_line[mask_high_domain] = atom_ratio_eq_upper_func( - temperature, P_line[mask_high_domain] -) - -# Thresholds for switching -AR_low_max = ar_max_low_p(temperature) # upper bound for low branch -AR_high_min = 1.0 # lower bound for high branch - -# Apply switching by AR thresholds (and domains) on line spans -mask_low_use = np.isfinite(AR_low_line) & (AR_low_line <= AR_low_max) -mask_plat_use = ( - np.isfinite(AR_plateau_line) - & (AR_plateau_line > AR_low_max) - & (AR_plateau_line < AR_high_min) -) -mask_high_use = np.isfinite(AR_high_line) & (AR_high_line >= AR_high_min) - -# --- Also compute switching masks on the experimental data, for RMSE --- -pred_low_data = atom_ratio_eq_lower_func(temperature, pressures_arr) -pred_high_data = atom_ratio_eq_upper_func(temperature, pressures_arr) -pred_plateau_data = atom_ratio_plateau_region_fit(temperature, pressures_arr) - -mask_low_use_data = ( - np.isfinite(pred_low_data) - & ((pressures_arr / p0_T) < tolerance) - & (pred_low_data <= AR_low_max) -) -mask_high_use_data = ( - np.isfinite(pred_high_data) - & ((pressures_arr / p0_T) > tolerance) - & (pred_high_data >= AR_high_min) -) -mask_plat_use_data = ( - np.isfinite(pred_plateau_data) - & (pred_plateau_data > AR_low_max) - & (pred_plateau_data < AR_high_min) -) - -# --- RMSEs computed with the same switch (on EXP points) --- -RMSE_low = np.nan -RMSE_high = np.nan -if np.any(mask_low_use_data): - RMSE_low = np.sqrt( - np.mean( - (atom_ratios_arr[mask_low_use_data] - pred_low_data[mask_low_use_data]) ** 2 - ) - ) - RMSE_values_low[temperature] = RMSE_low -if np.any(mask_high_use_data): - RMSE_high = np.sqrt( - np.mean( - (atom_ratios_arr[mask_high_use_data] - pred_high_data[mask_high_use_data]) - ** 2 - ) - ) - RMSE_values_high[temperature] = RMSE_high - -# Plot the three segments (capture handles for legend) -# CHANGED: swapped axes in both plot calls — x=AR_*_line, y=P_line -ln_lo = ln_plat = ln_hi = None -if np.any(mask_low_use): - (ln_lo,) = plt.plot( - AR_low_line[mask_low_use], - P_line[mask_low_use], - color=color_T, - linestyle="--", - linewidth=1.8, - label=( - f"{temperature} K Low P Fit RMSE {RMSE_low:.2f}" - if np.isfinite(RMSE_low) - else f"{temperature} K Low P Fit RMSE n/a" - ), - ) -if np.any(mask_high_use): - (ln_hi,) = plt.plot( - AR_high_line[mask_high_use], - P_line[mask_high_use], - color=color_T, - linestyle="-", - linewidth=1.8, - label=( - f"{temperature} K High P Fit RMSE {RMSE_high:.2f}" - if np.isfinite(RMSE_high) - else f"{temperature} K High P Fit RMSE n/a" - ), - ) - -# Collect handles for legends (respect your grouping scheme) -if ln_hi is not None: - high_fit_handles.append(ln_hi) - high_fit_labels.append( - f"{temperature} K High P Fit RMSE {RMSE_high:.2f}" - if np.isfinite(RMSE_high) - else f"{temperature} K High P Fit RMSE n/a" - ) - -if ln_plat is not None: - plateau_fit_handles.append(ln_plat) - plateau_fit_labels.append(f"{temperature} K Plateau Fit") - -if ln_lo is not None: - low_fit_handles.append(ln_lo) - low_fit_labels.append( - f"{temperature} K Low P Fit RMSE {RMSE_low:.2f}" - if np.isfinite(RMSE_low) - else f"{temperature} K Low P Fit RMSE n/a" - ) - -# -------------------- TMAP8 predictions: classify by the same switch -------------------- -# NEW: distinct legend group for Plateau TMAP (to mirror the plateau fits group) -tmap_plat_handles, tmap_plat_labels = [], [] - - -def add_tmap_point(T, P, xH): - branch = select_branch(T, P) - # Reference value from the proper branch - if branch == "low": - ref = atom_ratio_eq_lower_func(T, np.array([P]))[0] - err = ( - (abs(xH - ref) / ref * 100.0) - if (np.isfinite(ref) and ref != 0.0) - else np.nan - ) - # CHANGED: swapped axes — x=xH, y=P - h = plt.scatter(xH, P, marker="*", color="k", s=90) - tmap_low_handles.append(h) - tmap_low_labels.append( - f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" - ) - elif branch == "high": - ref = atom_ratio_eq_upper_func(T, np.array([P]))[0] - err = ( - (abs(xH - ref) / ref * 100.0) - if (np.isfinite(ref) and ref != 0.0) - else np.nan - ) - # CHANGED: swapped axes — x=xH, y=P - h = plt.scatter(xH, P, marker="x", color="k", s=90) - tmap_high_handles.append(h) - tmap_high_labels.append( - f"{T} K and {P:.2f} Pa prediction (high-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (high-fit error: n/a)" - ) - else: # plateau - ref = atom_ratio_plateau_region_fit(T, np.array([P]))[0] - err = ( - (abs(xH - ref) / ref * 100.0) - if (np.isfinite(ref) and ref != 0.0) - else np.nan - ) - # CHANGED: swapped axes — x=xH, y=P - h = plt.scatter(xH, P, marker="o", color="k", s=90) - tmap_plat_handles.append(h) - tmap_plat_labels.append( - f"{T} K and {P:.2f} Pa prediction (plateau-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (plateau-fit error: n/a)" - ) - - -# Existing specific TMAP8 points (auto-classified now) -add_tmap_point( - TMAP8_prediction_T1273_P3e3_temperature, - TMAP8_prediction_T1273_P3e3_pressure, - TMAP8_prediction_T1273_P3e3_atomic_fraction, -) - -add_tmap_point( - TMAP8_prediction_T1173_P1e3_temperature, - TMAP8_prediction_T1173_P1e3_pressure, - TMAP8_prediction_T1173_P1e3_atomic_fraction, -) - -add_tmap_point( - TMAP8_prediction_T1173_P1e4_temperature, - TMAP8_prediction_T1173_P1e4_pressure, - TMAP8_prediction_T1173_P1e4_atomic_fraction, -) - -add_tmap_point( - TMAP8_prediction_T1173_P5e4_temperature, - TMAP8_prediction_T1173_P5e4_pressure, - TMAP8_prediction_T1173_P5e4_atomic_fraction, -) + # --- Full low-to-high TMAP8 with comparison to experimental data --- + tmap_name = f"YHx_PCT_Low_to_High_{int(temperature)}K.csv" + tmap_path = os.path.join(gold_dir, tmap_name) + df_tmap = pd.read_csv(tmap_path) -# Existing low-predictions loop (also auto-classified; will fall into low/plateau/high groups as appropriate) -for item in low_predictions: - T = item["T"] - P = item["P"] - xH = item["xH"] - add_tmap_point(T, P, xH) - -<<<<<<< HEAD - label_txt = ( - f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" + ar_tmap = ( + df_tmap["atomic_fraction_H_enclosure_2_at_interface"].astype(float).to_numpy() ) - h = plt.scatter(P, xH, marker="*", color="k", s=90) - tmap_low_handles.append(h) - tmap_low_labels.append(label_txt) ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) - -======= ->>>>>>> 3c02387f (Formatting) - def ar_max_low_p(T): - """ - Temperature-dependent maximum atom ratio for the low-pressure branch: - Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 - """ - T = float(T) - return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 - - # Compute threshold for low-pressure regime using Ar_Max_Low_P(T) - Ar_Max_Low_P_T = ar_max_low_p(temperature) - - # Find the last index where Atom Ratio <= Ar_Max_Low_P(T) - mask = atom_ratios_arr <= Ar_Max_Low_P_T - low_p_index = np.where(mask)[0][-1] if np.any(mask) else None - - # plot the lower-pressure fit and data below the plateau with RMSE - if low_p_index is not None: - # Values at and below the threshold index (include low_p_index to capture edge) - pressures_lower = pressures_arr[: low_p_index + 1] - atom_ratios_lower = atom_ratios_arr[: low_p_index + 1] - - # Compute the lower-fit values - fit_values_lower = atom_ratio_eq_lower_func(temperature, pressures_lower) - - # Remove NaNs (domain or numerical issues) - index_not_nan_low = ~np.isnan(fit_values_lower) - fit_values_lower = fit_values_lower[index_not_nan_low] - atom_ratios_lower = atom_ratios_lower[index_not_nan_low] - pressures_lower = pressures_lower[index_not_nan_low] - - # Calculate the RMSE for the current temperature (low) - RMSE = np.sqrt( - np.mean((np.array(atom_ratios_lower) - np.array(fit_values_lower)) ** 2) - ) - RMSE_values_low[temperature] = RMSE - - # CHANGED: swapped axes — x=fit_values_lower, y=pressures_lower - (ln_lo,) = plt.plot( - fit_values_lower, - pressures_lower, - color=color_T, - linestyle="--", - label=f"{temperature} K Low P Fit RMSE {RMSE:.2f}", - ) - - # Include RMSE in low fit legend ordering - low_fit_handles.append(ln_lo) - low_fit_labels.append(f"{temperature} K Low P Fit RMSE {RMSE:.2f}") - - -# -------------------- Combined fit: Low ↔ Plateau ↔ High (by AR thresholds) -------------------- -# Local helper: plateau-region fit (identical to the later section; included here to avoid reordering) -def atom_ratio_plateau_region_fit(T, P): - - T = float(T) - p0 = float(p0_lim_func(T)) # plateau pressure reference - denom = max(tolerance * p0, 1e-20) - arg = np.maximum(np.asarray(P, dtype=float) / denom, 1e-12) - return (1.325 - 2.177e-04 * T) + (1.056e01 - 4.35e-03 * T) * np.log(arg) - - -# Local helper: minimum AR for the high-pressure branch (same form as used later in script) -def ar_min_high_p(T): - """ - Temperature-dependent minimum atom ratio for the high-pressure branch: - Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 - """ - T = float(T) - return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 - + p_tmap = df_tmap["pressure_H2_enclosure_1_at_interface"].astype(float).to_numpy() -# Helper: branch selection for a single (T, P) using same domain + AR-threshold rules -def select_branch(T, P): - T = float(T) - P = float(P) - p0_T = float(p0_lim_func(T)) + mask_sweep = np.isfinite(ar_tmap) & np.isfinite(p_tmap) & (p_tmap > EPS) + ar_tmap, p_tmap = ar_tmap[mask_sweep], p_tmap[mask_sweep] - # Evaluate the three branches at this point - AR_low = atom_ratio_eq_lower_func(T, np.array([P])) - AR_high = atom_ratio_eq_upper_func(T, np.array([P])) - AR_plateau = atom_ratio_plateau_region_fit(T, np.array([P])) - - AR_low = AR_low[0] if np.size(AR_low) else np.nan - AR_high = AR_high[0] if np.size(AR_high) else np.nan - AR_plateau = AR_plateau[0] if np.size(AR_plateau) else np.nan - - # Thresholds - AR_low_max = ar_max_low_p(T) - AR_high_min = ar_min_high_p(T) - - # Domains - is_low_dom = (P / p0_T) < tolerance - is_high_dom = (P / p0_T) > tolerance - - use_low = np.isfinite(AR_low) and is_low_dom and (AR_low <= AR_low_max) - use_high = np.isfinite(AR_high) and is_high_dom and (AR_high >= AR_high_min) - use_plat = ( - np.isfinite(AR_plateau) - and (AR_plateau > AR_low_max) - and (AR_plateau < AR_high_min) + mask_exp_mape = ( + np.isfinite(atom_ratios) & np.isfinite(pressures) & (pressures > EPS) ) + ar_exp_mape = atom_ratios[mask_exp_mape] + p_exp_mape = pressures[mask_exp_mape] + order_exp_mape = np.argsort(ar_exp_mape) + ar_exp_mape, p_exp_mape = ar_exp_mape[order_exp_mape], p_exp_mape[order_exp_mape] - if use_low: - return "low" - if use_high: - return "high" - return "plateau" - - -# Create a unified pressure span for this temperature (covering the experimental range) -Pmin = max(np.nanmin(np.asarray(pressures, dtype=float)), 1e-12) -Pmax = np.nanmax(np.asarray(pressures, dtype=float)) -if np.isfinite(Pmin) and np.isfinite(Pmax) and Pmax > Pmin: - P_line = np.logspace(np.log10(Pmin), np.log10(Pmax), 400) -else: - # Fallback to a reasonable span around p0 if experimental range is odd - p0_T = float(p0_lim_func(temperature)) - P_line = np.logspace(np.log10(max(p0_T / 10.0, 1e-12)), np.log10(p0_T * 10.0), 400) - -# Compute fits on their natural domains -p0_T = float(p0_lim_func(temperature)) -AR_low_line = np.full_like(P_line, np.nan, dtype=float) -AR_high_line = np.full_like(P_line, np.nan, dtype=float) -AR_plateau_line = np.full_like(P_line, np.nan, dtype=float) - -# Low-branch (domain) -mask_low_domain = (P_line / p0_T) < tolerance -AR_low_line[mask_low_domain] = atom_ratio_eq_lower_func( - temperature, P_line[mask_low_domain] -) - -# Plateau branch (defined for all P, will be clipped by AR thresholds) -AR_plateau_line[:] = atom_ratio_plateau_region_fit(temperature, P_line) - -# High-branch (domain) -mask_high_domain = (P_line / p0_T) > tolerance -AR_high_line[mask_high_domain] = atom_ratio_eq_upper_func( - temperature, P_line[mask_high_domain] -) - -# Thresholds for switching -AR_low_max = ar_max_low_p(temperature) # upper bound for low branch -AR_high_min = 1.0 # lower bound for high branch - -# Apply switching by AR thresholds (and domains) on line spans -mask_low_use = np.isfinite(AR_low_line) & (AR_low_line <= AR_low_max) -mask_plat_use = ( - np.isfinite(AR_plateau_line) - & (AR_plateau_line > AR_low_max) - & (AR_plateau_line < AR_high_min) -) -mask_high_use = np.isfinite(AR_high_line) & (AR_high_line >= AR_high_min) - -# --- Also compute switching masks on the experimental data, for RMSE --- -pred_low_data = atom_ratio_eq_lower_func(temperature, pressures_arr) -pred_high_data = atom_ratio_eq_upper_func(temperature, pressures_arr) -pred_plateau_data = atom_ratio_plateau_region_fit(temperature, pressures_arr) - -mask_low_use_data = ( - np.isfinite(pred_low_data) - & ((pressures_arr / p0_T) < tolerance) - & (pred_low_data <= AR_low_max) -) -mask_high_use_data = ( - np.isfinite(pred_high_data) - & ((pressures_arr / p0_T) > tolerance) - & (pred_high_data >= AR_high_min) -) -mask_plat_use_data = ( - np.isfinite(pred_plateau_data) - & (pred_plateau_data > AR_low_max) - & (pred_plateau_data < AR_high_min) -) + mape = compute_mape(ar_tmap, p_tmap, ar_exp_mape, p_exp_mape) -# --- RMSEs computed with the same switch (on EXP points) --- -RMSE_low = np.nan -RMSE_high = np.nan -if np.any(mask_low_use_data): - RMSE_low = np.sqrt( - np.mean( - (atom_ratios_arr[mask_low_use_data] - pred_low_data[mask_low_use_data]) ** 2 - ) - ) - RMSE_values_low[temperature] = RMSE_low -if np.any(mask_high_use_data): - RMSE_high = np.sqrt( - np.mean( - (atom_ratios_arr[mask_high_use_data] - pred_high_data[mask_high_use_data]) - ** 2 - ) - ) - RMSE_values_high[temperature] = RMSE_high - -# Plot the three segments (capture handles for legend) -# CHANGED: swapped axes in both plot calls — x=AR_*_line, y=P_line -ln_lo = ln_plat = ln_hi = None -if np.any(mask_low_use): - (ln_lo,) = plt.plot( - AR_low_line[mask_low_use], - P_line[mask_low_use], - color=color_T, - linestyle="--", - linewidth=1.8, - label=( - f"{temperature} K Low P Fit RMSE {RMSE_low:.2f}" - if np.isfinite(RMSE_low) - else f"{temperature} K Low P Fit RMSE n/a" - ), - ) -if np.any(mask_high_use): - (ln_hi,) = plt.plot( - AR_high_line[mask_high_use], - P_line[mask_high_use], + order_sweep = np.argsort(ar_tmap) + (ln_sweep,) = plt.plot( + ar_tmap[order_sweep], + p_tmap[order_sweep], color=color_T, - linestyle="-", - linewidth=1.8, - label=( - f"{temperature} K High P Fit RMSE {RMSE_high:.2f}" - if np.isfinite(RMSE_high) - else f"{temperature} K High P Fit RMSE n/a" - ), + linestyle=":", + linewidth=2.0, ) + tmap_handles.append(ln_sweep) + tmap_labels.append(f"{int(temperature)}.15 K TMAP8 (err={mape:.2f}%)") -# Collect handles for legends (respect your grouping scheme) -if ln_hi is not None: - high_fit_handles.append(ln_hi) - high_fit_labels.append( - f"{temperature} K High P Fit RMSE {RMSE_high:.2f}" - if np.isfinite(RMSE_high) - else f"{temperature} K High P Fit RMSE n/a" +# plot the TMAP8 predictions (high-pressure) +for point in high_prediction_points: + error = abs(point["prediction"] - point["reference"]) / point["reference"] * 100 + h = plt.scatter(point["prediction"], point["pressure"], marker="x", color="k", s=90) + tmap_handles.append(h) + tmap_labels.append( + f'{point["temperature"]} K and {point["pressure"]:.2f} Pa ' + f"(error: {error:.2f} %)" ) -if ln_plat is not None: - plateau_fit_handles.append(ln_plat) - plateau_fit_labels.append(f"{temperature} K Plateau Fit") - -if ln_lo is not None: - low_fit_handles.append(ln_lo) - low_fit_labels.append( - f"{temperature} K Low P Fit RMSE {RMSE_low:.2f}" - if np.isfinite(RMSE_low) - else f"{temperature} K Low P Fit RMSE n/a" +# plot the TMAP8 predictions (low-pressure) +for point in low_predictions: + error = abs(point["prediction"] - point["reference"]) / point["reference"] * 100 + h = plt.scatter(point["prediction"], point["pressure"], marker="*", color="k", s=90) + tmap_handles.append(h) + tmap_labels.append( + f'{point["temperature"]} K and {point["pressure"]:.2f} Pa ' + f"(error: {error:.2f} %)" ) -# -------------------- TMAP8 predictions: classify by the same switch -------------------- -# NEW: distinct legend group for Plateau TMAP (to mirror the plateau fits group) -tmap_plat_handles, tmap_plat_labels = [], [] - - -def add_tmap_point(T, P, xH): - branch = select_branch(T, P) - # Reference value from the proper branch - if branch == "low": - ref = atom_ratio_eq_lower_func(T, np.array([P]))[0] - err = ( - (abs(xH - ref) / ref * 100.0) - if (np.isfinite(ref) and ref != 0.0) - else np.nan - ) - # CHANGED: swapped axes — x=xH, y=P - h = plt.scatter(xH, P, marker="*", color="k", s=90) - tmap_low_handles.append(h) - tmap_low_labels.append( - f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" - ) - elif branch == "high": - ref = atom_ratio_eq_upper_func(T, np.array([P]))[0] - err = ( - (abs(xH - ref) / ref * 100.0) - if (np.isfinite(ref) and ref != 0.0) - else np.nan - ) - # CHANGED: swapped axes — x=xH, y=P - h = plt.scatter(xH, P, marker="x", color="k", s=90) - tmap_high_handles.append(h) - tmap_high_labels.append( - f"{T} K and {P:.2f} Pa prediction (high-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (high-fit error: n/a)" - ) - else: # plateau - ref = atom_ratio_plateau_region_fit(T, np.array([P]))[0] - err = ( - (abs(xH - ref) / ref * 100.0) - if (np.isfinite(ref) and ref != 0.0) - else np.nan - ) - # CHANGED: swapped axes — x=xH, y=P - h = plt.scatter(xH, P, marker="o", color="k", s=90) - tmap_plat_handles.append(h) - tmap_plat_labels.append( - f"{T} K and {P:.2f} Pa prediction (plateau-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (plateau-fit error: n/a)" - ) - - -# Existing specific TMAP8 points (auto-classified now) -add_tmap_point( - TMAP8_prediction_T1273_P3e3_temperature, - TMAP8_prediction_T1273_P3e3_pressure, - TMAP8_prediction_T1273_P3e3_atomic_fraction, -) - -add_tmap_point( - TMAP8_prediction_T1173_P1e3_temperature, - TMAP8_prediction_T1173_P1e3_pressure, - TMAP8_prediction_T1173_P1e3_atomic_fraction, -) - -add_tmap_point( - TMAP8_prediction_T1173_P1e4_temperature, - TMAP8_prediction_T1173_P1e4_pressure, - TMAP8_prediction_T1173_P1e4_atomic_fraction, -) - -add_tmap_point( - TMAP8_prediction_T1173_P5e4_temperature, - TMAP8_prediction_T1173_P5e4_pressure, - TMAP8_prediction_T1173_P5e4_atomic_fraction, -) - -# Existing low-predictions loop (also auto-classified; will fall into low/plateau/high groups as appropriate) -for item in low_predictions: - T = item["T"] - P = item["P"] - xH = item["xH"] - add_tmap_point(T, P, xH) - -<<<<<<< HEAD - label_txt = ( - f"{T} K and {P:.2f} Pa prediction (low-fit error: {err:.2f} %)" - if np.isfinite(err) - else f"{T} K and {P:.2f} Pa prediction (low-fit error: n/a)" - ) - h = plt.scatter(P, xH, marker="*", color="k", s=90) - tmap_low_handles.append(h) - tmap_low_labels.append(label_txt) - -plt.xlabel("Partial Pressure (Pa)") -plt.ylabel("Atom Ratio (-)") -plt.xscale("log") -<<<<<<< HEAD -<<<<<<< HEAD -plt.text( - 0.02, - 0.98, - f"TMAP8 prediction RMSPE = {prediction_rmspe:.3f} %", - transform=plt.gca().transAxes, - va="top", - bbox={"facecolor": "white", "alpha": 0.8, "edgecolor": "none"}, -) -plt.legend(bbox_to_anchor=(1.1, 1.05)) -======= ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -======= -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) -# CHANGED: swapped axis labels and moved log scale to y-axis plt.xlabel("Atom Ratio (-)") -plt.ylabel("Pressure (Pa)") -plt.yscale("log") -<<<<<<< HEAD ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) -======= ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) -plt.grid(True) -plt.tight_layout() - -# -------------------- Legend assembly (single column, ordered groups) -------------------- -combined_handles = [] -combined_labels = [] - -# 1) High Pressure: Data, then Fit -for h, l in zip(high_data_handles, high_data_labels): - combined_handles.append(h) - combined_labels.append(l) -for h, l in zip(high_fit_handles, high_fit_labels): - combined_handles.append(h) - combined_labels.append(l) - -# NEW: Plateau region fits (distinct group, shown in between) -for h, l in zip(plateau_fit_handles, plateau_fit_labels): - combined_handles.append(h) - combined_labels.append(l) - -# NEW: TMAP8 Plateau predictions (keep alongside plateau fits) -for h, l in zip(tmap_plat_handles, tmap_plat_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 2) TMAP8 High -for h, l in zip(tmap_high_handles, tmap_high_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 3) Low Pressure: Fit only (no Low Data legend) -for h, l in zip(low_fit_handles, low_fit_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 4) TMAP8 Low -for h, l in zip(tmap_low_handles, tmap_low_labels): - combined_handles.append(h) - combined_labels.append(l) - -# Reserve a bit of margin on the right side for the outside legend -plt.subplots_adjust(right=0.78) - -legend = plt.legend( - combined_handles, - combined_labels, - ncols=1, - loc="center left", # anchor the center-left of the legend... - bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y - fontsize=8, - frameon=True, - borderaxespad=0.0, # reduce extra padding between axes and legend -) - -<<<<<<< HEAD -<<<<<<< HEAD -plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) -plt.close(fig) - -# print the High RMSE values for each temperature -print("temperatures (K) and RMSE High values: ", RMSE_values_high) - -# print the average RMSE value -average_rmse = ( - np.mean(list(RMSE_values_high.values())) if len(RMSE_values_high) > 0 else np.nan -) -print( - f"Average RMSE (High): {average_rmse:.2f}" - if np.isfinite(average_rmse) - else "Average RMSE (High): n/a" -) - -# print the Low RMSE values for each temperature -print("temperatures (K) and RMSE Low values: ", RMSE_values_low) - -# print the average RMSE value -average_rmse = ( - np.mean(list(RMSE_values_low.values())) if len(RMSE_values_low) > 0 else np.nan -) -print( - f"Average RMSE (Low): {average_rmse:.2f}" - if np.isfinite(average_rmse) - else "Average RMSE (Low): n/a" -) - - -# ------------------------------------------------------------------------------ -# Raw plot (experimental data only) -# ------------------------------------------------------------------------------ - -fig = plt.figure(figsize=(10, 6)) - -for i, expData in enumerate(list_expData): - # Get temperature and (optional) color mapping if available - T = expData["Temperature (K)"].iloc[0] - try: - color_T = color_for_T(T, i) # uses the temp-color palette if defined earlier - except NameError: - color_T = None # fallback: let Matplotlib choose default colors - - # Scatter (Atom Ratio vs Partial Pressure) and connecting line - x = expData["Atom Ratio (-)"].values - y = expData["Partial Pressure (Pa)"].values - - plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) - plt.plot(x, y, color=color_T) - +plt.ylabel("Partial Pressure (Pa)") plt.yscale("log") -plt.xlabel("Atom Ratio (-)") -plt.ylabel("Pressure (Pa)") plt.grid(True) -plt.legend() -plt.tight_layout() -plt.savefig("YHx_PCT_Data.png", dpi=300) -plt.close(fig) - -# ------------------------------------------------------------------------------ -# Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line -# + Ar_Min_High_P(T) dashed line, with two legends: -# - temperature legend outside-top -# - fit legend inside -# ------------------------------------------------------------------------------ - -fig = plt.figure(figsize=(10, 6)) -ax = plt.gca() - - -# --- Provided low-pressure AR limit function --- -def ar_max_low_p(T): - """ - Temperature-dependent maximum atom ratio for the low-pressure branch: - Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 - """ - T = float(T) - return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 - - -# --- Provided high-pressure AR minimum function --- -def ar_min_high_p(T): - """ - Temperature-dependent minimum atom ratio for the high-pressure branch: - Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 - """ - T = float(T) - return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 - - -# Collect for dashed lines (x: atom ratio threshold, y: plateau pressure) -ar_max_x, ar_max_y, temp_order = [], [], [] -ar_min_x, ar_min_y = [], [] - -# Collect temperature plot handles for the outside legend -temp_handles, temp_labels = [], [] - -for i, expData in enumerate(list_expData): - # Temperature and color - T = float(expData["Temperature (K)"].iloc[0]) - try: - color_T = color_for_T(T, i) # if defined earlier - except NameError: - color_T = None - - # Experimental curves: Atom Ratio vs Partial Pressure (lines only) - x = expData["Atom Ratio (-)"].values.astype(float) - y = expData["Partial Pressure (Pa)"].values.astype(float) - - # Plot experimental as solid lines (no scatter) - (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") - temp_handles.append(ln_temp) - temp_labels.append(f"{int(T)} K") - - # Build dashed line points for this temperature - # Use the same plateau pressure fit (p0_lim_func) for the y-values - p0_T = float(p0_lim_func(T)) - ar_max_x.append(ar_max_low_p(T)) - ar_max_y.append(p0_T) - - ar_min_x.append(ar_min_high_p(T)) - ar_min_y.append(p0_T) - temp_order.append(T) - -# Sort dashed lines by temperature to ensure clean curves -order = np.argsort(np.array(temp_order)) -ar_max_x = np.array(ar_max_x)[order] -ar_max_y = np.array(ar_max_y)[order] -ar_min_x = np.array(ar_min_x)[order] -ar_min_y = np.array(ar_min_y)[order] - -# Plot the dashed lines -(ar_max_handle,) = ax.plot( - ar_max_x, - ar_max_y, - linestyle="--", - color="k", - linewidth=1.6, - label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", -) -(ar_min_handle,) = ax.plot( - ar_min_x, - ar_min_y, - linestyle="--", - color="purple", - linewidth=1.6, - label="Fitted Minimum Atomic Ratio in the High‑Pressure Regime", -) - -# Axes formatting -ax.set_yscale("log") -ax.set_xlabel("Atom Ratio (-)") -ax.set_ylabel("Pressure (Pa)") -ax.grid(True, which="both", linestyle=":", alpha=0.6) - -# -------------------- Legends -------------------- -# 1) Outside-top temperature legend (use fig.legend and leave margin at top) -ncols_temp = min(len(temp_handles), 5) # choose a sensible number of columns -legend_temp = fig.legend( - temp_handles, - temp_labels, - ncols=ncols_temp, - loc="upper center", - bbox_to_anchor=(0.5, 1.06), - fontsize=9, - frameon=True, -) - -# Make room at the top for the outside legend -plt.tight_layout(rect=[0, 0, 1, 0.94]) - -# 2) Inside axes legend for both dashed fits -legend_ar = ax.legend( - handles=[ar_max_handle, ar_min_handle], - labels=[ - "Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", - "Fitted Minimum Atomic Ratio in the High‑Pressure Regime", - ], - loc="best", - fontsize=9, - frameon=True, -) - -# --- Annotate the equations on the axes (top-left corner) --- -eqn_max = r"Ar$_{\rm Max,LowP}$(T) = 1.01×10$^{-6}$·T$^2$ − 2.55×10$^{-3}$·T + 2.156" -eqn_min = r"Ar$_{\rm Min,HighP}$(T) = −1.01×10$^{-6}$·T$^2$ + 2.55×10$^{-3}$·T − 0.5616" -ax.text(0.02, 0.97, eqn_max, transform=ax.transAxes, fontsize=9, va="top", color="k") -ax.text( - 0.02, 0.90, eqn_min, transform=ax.transAxes, fontsize=9, va="top", color="purple" -) - -# Save -plt.savefig("YHx_PCT_Plateau_EndPoints_comparison.png", dpi=300, bbox_inches="tight") -plt.close(fig) - - -# ------------------------------------------------------------------------------ -# PLOTTING THE PLATEAU REGION FIT VERSUS PCT DATA -# ------------------------------------------------------------------------------ -import numpy as np -import matplotlib.pyplot as plt - - -# --- Plateau-region log-linear fit (your function) --- -def atom_ratio_plateau_region_fit(T, P): - T = float(T) - p0 = float(p0_lim_func(T)) # plateau pressure reference - denom = max(tolerance * p0, 1e-20) - arg = np.maximum(np.asarray(P, dtype=float) / denom, 1e-12) - return (1.325 - 2.177e-04 * T) + (3.495 - 1.44e-03 * T) * np.log(arg) - - -# ---------------------- Compute AR bounds ---------------------------- - -# Use the minimum temperature across datasets for the lower bound -all_T = [float(expData["Temperature (K)"].iloc[0]) for expData in list_expData] -min_T = float(np.min(all_T)) -max_T = float(np.max(all_T)) -ar_lower = float(ar_max_low_p(min_T)) -ar_upper = float(ar_min_high_p(max_T)) - -# ---------------------- Plotting ---------------------------- - -fig, ax = plt.subplots(figsize=(10, 8)) - -full_color = (0.55, 0.55, 0.55, 0.30) -fit_linewidth = 2.2 - -for i, expData in enumerate(list_expData): - - T = float(expData["Temperature (K)"].iloc[0]) - - try: - color_T = color_for_T(T, i) - except NameError: - color_T = None - - # --- Experimental data (scatter) UNCHANGED --- - AR = expData["Atom Ratio (-)"].values.astype(float) - P = expData["Partial Pressure (Pa)"].values.astype(float) - ax.scatter(AR, P, s=10, alpha=full_color[3], color=full_color[:3]) - - # --- Fitted curve (plateau-region model), CLIPPED to [ar_lower, ar_upper] --- - p0_T = float(p0_lim_func(T)) - - # Pressure span around p0(T); adjust factors to widen/narrow window if needed - P_line = np.logspace( - np.log10(max(p0_T / 2.5, 1e-12)), np.log10(max(p0_T * 2.5, 1e-12)), 400 - ) - - AR_line = atom_ratio_plateau_region_fit(T, P_line) - - # Clip the fit curve to the requested AR range only - mask_fit = np.isfinite(AR_line) & (AR_line >= ar_lower) & (AR_line <= ar_upper) - if np.any(mask_fit): - ax.plot( - AR_line[mask_fit], - P_line[mask_fit], - "-", - linewidth=fit_linewidth, - color=color_T, - label=f"{int(T)} K", - ) - - -# ---------------------- Axes & styling ---------------------------- -ax.set_yscale("log") -ax.set_ylabel("Pressure (Pa)") -ax.set_xlabel("Atom Ratio (–)") -ax.set_title( - "Plateau-Region AR(P,T): Fit Curves Clipped to Specified AR Range\n(Experimental Data Unchanged)" -) -ax.grid(True, which="both", ls="--", alpha=0.4) - -ax.legend(bbox_to_anchor=(1.04, 1.0), fontsize=9) -plt.tight_layout() - -# --- Equation textbox (fit model) --- -eqn_text = ( - r"$\mathrm{AR}(P,T) = (1.325 - 2.177\times 10^{-4}\,T)" - r" + (5.265 - 2.17\times 10^{-3}\,T)\,\ln\!\left(\frac{P}{1.10\,p_0(T)}\right)$" - "\n" - rf"Fit shown only for $AR \in [{ar_lower:.3f},\,{ar_upper:.3f}]$ (lower bound at $T_{{\min}}={min_T:.0f}\,\mathrm{{K}}$)" -) -ax.text( - 0.02, - 0.98, - eqn_text, - transform=ax.transAxes, - fontsize=10, - va="top", - ha="left", - color="black", - bbox=dict( - boxstyle="round", facecolor="white", alpha=0.85, edgecolor="gray", pad=0.35 - ), -) - -# Save & show -plt.savefig("YHx_PCT_AR_plateau_fit.png", dpi=300, bbox_inches="tight") -plt.close(fig) - - -""" -• Plots exp scatter vs TMAP8 dashed -• Calculates MAPE on overlapping atomic‑ratio range -""" - -from pathlib import Path - -gold_dir = os.path.join(folderPath, "gold") - -EPS = 1e-12 +# Build 3-column legend: col 1 = experimental data, col 2 = fits, col 3 = TMAP8 results +nrows = max(len(high_data_handles), len(fit_handles), len(tmap_handles), 1) -def compute_mape(ar_t, p_t, ar_e, p_e): - # Sort the TMAP8 curve - ar_t = ar_t[np.argsort(ar_t)] - p_t = p_t[np.argsort(ar_t)] - # Sort the Experimental curve - ar_e = ar_e[np.argsort(ar_e)] - p_e = p_e[np.argsort(p_e)] +def pad_column(handles, labels, n): + blank_handle = Line2D([], [], color="none") + handles = list(handles) + [blank_handle] * (n - len(handles)) + labels = list(labels) + [""] * (n - len(labels)) + return handles, labels - # Determine the overlapping x-range between the two curves - lo = max(ar_e.min(), ar_t.min()) - hi = min(ar_e.max(), ar_t.max()) - # Keep only experimental points that fall within the overlapping range - mask = (ar_e >= lo) & (ar_e <= hi) - ar_e2 = ar_e[mask] - p_e2 = p_e[mask] +col1_handles, col1_labels = pad_column(high_data_handles, high_data_labels, nrows) +col2_handles, col2_labels = pad_column(fit_handles, fit_labels, nrows) +col3_handles, col3_labels = pad_column(tmap_handles, tmap_labels, nrows) - # Interpolate experimental curve values at the x-locations of TMAP8 curves - p_interp = np.interp(ar_e2, ar_t, p_t) - return np.mean(np.abs((p_interp - p_e2) / p_e2)) * 100 - - -fig, ax = plt.subplots(figsize=(12, 8)) - - -for i, Tk in enumerate(temperature_list): - - exp_subset = list_expData[i] # get the correct experimental data - - ar_exp = exp_subset["Atom Ratio (-)"].to_numpy() - p_exp = exp_subset["Partial Pressure (Pa)"].to_numpy() - - # Clean experimental arrays - mask_e = np.isfinite(ar_exp) & np.isfinite(p_exp) & (p_exp > EPS) - ar_exp, p_exp = ar_exp[mask_e], p_exp[mask_e] - ord_e = np.argsort(ar_exp) - ar_exp, p_exp = ar_exp[ord_e], p_exp[ord_e] - - # --------------------------- - # Load TMAP8 - # --------------------------- - tmap_name = f"YHx_PCT_Low_to_High_{int(Tk)}K.csv" - tmap_path = os.path.join(gold_dir, tmap_name) - df_tmap = pd.read_csv(tmap_path) - - ar_tmap = ( - df_tmap["atomic_fraction_H_enclosure_2_at_interface"].astype(float).to_numpy() - ) - p_tmap = df_tmap["pressure_H2_enclosure_1_at_interface"].astype(float).to_numpy() +combined_handles = col1_handles + col2_handles + col3_handles +combined_labels = col1_labels + col2_labels + col3_labels - mask = np.isfinite(ar_tmap) & np.isfinite(p_tmap) & (p_tmap > 1e-12) - ar_tmap = ar_tmap[mask] - p_tmap = p_tmap[mask] - - # --------------------------- - # MAPE - # --------------------------- - mape = compute_mape(ar_tmap, p_tmap, ar_exp, p_exp) - - # --- Plot --- - ax.scatter(ar_exp, p_exp, s=28, label=f"Exp {int(Tk)}.15 K") - order = np.argsort(ar_tmap) - ax.plot( - ar_tmap[order], - p_tmap[order], - ls="--", - lw=2.0, - label=f"TMAP8 {int(Tk)}.15 K (err={mape:.2f}%)", - ) - -# --- Finalize figure --- -ax.set_yscale("log") -ax.set_xlabel("Atom Ratio (–)") -ax.set_ylabel("Pressure (Pa)") -ax.grid(True, which="both", ls="--", alpha=0.6) -ax.legend(fontsize=9, loc="best", ncol=2) -fig.tight_layout() - -fig.savefig("PCT_all_temperatures_experimental_vs_TMAP8_YHx.png", dpi=300) - -# -------------------- Legend assembly (single column, ordered groups) -------------------- -combined_handles = [] -combined_labels = [] - -# 1) High Pressure: Data, then Fit -for h, l in zip(high_data_handles, high_data_labels): - combined_handles.append(h) - combined_labels.append(l) -for h, l in zip(high_fit_handles, high_fit_labels): - combined_handles.append(h); combined_labels.append(l) - -# 2) TMAP8 High -for h, l in zip(tmap_high_handles, tmap_high_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 3) Low Pressure: Fit only (no Low Data legend) -for h, l in zip(low_fit_handles, low_fit_labels): - combined_handles.append(h) - combined_labels.append(l) - -# 4) TMAP8 Low -for h, l in zip(tmap_low_handles, tmap_low_labels): - combined_handles.append(h) - combined_labels.append(l) - -# Reserve a bit of margin on the right side for the outside legend -plt.subplots_adjust(right=0.78) - -legend = plt.legend( +plt.subplots_adjust(bottom=0.32) +plt.legend( combined_handles, combined_labels, - ncols=1, - loc="center left", # anchor the center-left of the legend... - bbox_to_anchor=(1.02, 0.5), # ...just outside the axes at 102% x, 50% y + ncols=3, + loc="upper center", + bbox_to_anchor=(0.5, -0.15), fontsize=8, frameon=True, - borderaxespad=0.0, # reduce extra padding between axes and legend + borderaxespad=0.0, ) - -# Optional: tidy the internal layout of the legend entries -try: - legend._legend_box.align = "left" -except Exception: - pass -======= ->>>>>>> fdf51b49 (Improvement to low pressure fit and corrections to python file) - -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) plt.close(fig) -# print the High RMSE values for each temperature -print("temperatures (K) and RMSE High values: ", RMSE_values_high) +# print the RMSE values for each temperature +print("temperatures (K) and RMSE values (low): ", RMSE_values_low) +print("temperatures (K) and RMSE values (high): ", RMSE_values_high) # print the average RMSE value -average_rmse = ( - np.mean(list(RMSE_values_high.values())) if len(RMSE_values_high) > 0 else np.nan +average_rmse_low = ( + np.mean(list(RMSE_values_low.values())) if RMSE_values_low else np.nan ) -print( - f"Average RMSE (High): {average_rmse:.2f}" - if np.isfinite(average_rmse) - else "Average RMSE (High): n/a" -) - -# print the Low RMSE values for each temperature -print("temperatures (K) and RMSE Low values: ", RMSE_values_low) - -# print the average RMSE value -average_rmse = ( - np.mean(list(RMSE_values_low.values())) if len(RMSE_values_low) > 0 else np.nan +average_rmse_high = ( + np.mean(list(RMSE_values_high.values())) if RMSE_values_high else np.nan ) print( - f"Average RMSE (Low): {average_rmse:.2f}" - if np.isfinite(average_rmse) + f"Average RMSE (Low): {average_rmse_low:.2f}" + if np.isfinite(average_rmse_low) else "Average RMSE (Low): n/a" ) +print( + f"Average RMSE (High): {average_rmse_high:.2f}" + if np.isfinite(average_rmse_high) + else "Average RMSE (High): n/a" +) +print(f"TMAP8 high pressure prediction RMSPE: {high_prediction_rmspe:.6f} %") +print(f"TMAP8 low pressure prediction RMSPE: {low_prediction_rmspe:.6f} %") - -# ------------------------------------------------------------------------------ +# ============================================================================ # # Raw plot (experimental data only) -# ------------------------------------------------------------------------------ - fig = plt.figure(figsize=(10, 6)) - for i, expData in enumerate(list_expData): - # Get temperature and (optional) color mapping if available T = expData["Temperature (K)"].iloc[0] - try: - color_T = color_for_T(T, i) # uses the temp-color palette if defined earlier - except NameError: - color_T = None # fallback: let Matplotlib choose default colors - - # Scatter (Atom Ratio vs Partial Pressure) and connecting line + color_T = color_for_T(T, i) x = expData["Atom Ratio (-)"].values y = expData["Partial Pressure (Pa)"].values - plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) plt.plot(x, y, color=color_T) plt.yscale("log") plt.xlabel("Atom Ratio (-)") -plt.ylabel("Pressure (Pa)") +plt.ylabel("Partial Pressure (Pa)") plt.grid(True) plt.legend() plt.tight_layout() plt.savefig("YHx_PCT_Data.png", dpi=300) plt.close(fig) -# ------------------------------------------------------------------------------ -# Raw plot (experimental data as solid lines) + Ar_Max_Low_P(T) dashed line -# + Ar_Min_High_P(T) dashed line, with two legends: -# - temperature legend outside-top -# - fit legend inside -# ------------------------------------------------------------------------------ - +# ============================================================================ # +# Raw plot with Ar_Max_Low_P(T) and Ar_Min_High_P(T) dashed boundary lines fig = plt.figure(figsize=(10, 6)) ax = plt.gca() - -# --- Provided low-pressure AR limit function --- -def ar_max_low_p(T): - """ - Temperature-dependent maximum atom ratio for the low-pressure branch: - Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 - """ - T = float(T) - return 1.01e-6 * (T**2) - 2.55e-3 * T + 2.156 - - -# --- Provided high-pressure AR minimum function --- -def ar_min_high_p(T): - """ - Temperature-dependent minimum atom ratio for the high-pressure branch: - Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.5616 - """ - T = float(T) - return -1.01e-6 * (T**2) + 2.55e-3 * T - 0.5616 - - -# Collect for dashed lines (x: atom ratio threshold, y: plateau pressure) ar_max_x, ar_max_y, temp_order = [], [], [] ar_min_x, ar_min_y = [], [] - -# Collect temperature plot handles for the outside legend temp_handles, temp_labels = [], [] for i, expData in enumerate(list_expData): - # Temperature and color T = float(expData["Temperature (K)"].iloc[0]) - try: - color_T = color_for_T(T, i) # if defined earlier - except NameError: - color_T = None + color_T = color_for_T(T, i) - # Experimental curves: Atom Ratio vs Partial Pressure (lines only) x = expData["Atom Ratio (-)"].values.astype(float) y = expData["Partial Pressure (Pa)"].values.astype(float) - # Plot experimental as solid lines (no scatter) (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") temp_handles.append(ln_temp) temp_labels.append(f"{int(T)} K") - # Build dashed line points for this temperature - # Use the same plateau pressure fit (p0_lim_func) for the y-values p0_T = float(p0_lim_func(T)) ar_max_x.append(ar_max_low_p(T)) ar_max_y.append(p0_T) - ar_min_x.append(ar_min_high_p(T)) ar_min_y.append(p0_T) - temp_order.append(T) -# Sort dashed lines by temperature to ensure clean curves order = np.argsort(np.array(temp_order)) ar_max_x = np.array(ar_max_x)[order] ar_max_y = np.array(ar_max_y)[order] ar_min_x = np.array(ar_min_x)[order] ar_min_y = np.array(ar_min_y)[order] -# Plot the dashed lines (ar_max_handle,) = ax.plot( ar_max_x, ar_max_y, linestyle="--", color="k", linewidth=1.6, - label="Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", + label="Fitted Maximum Atomic Ratio in the Low-Pressure Regime", ) (ar_min_handle,) = ax.plot( ar_min_x, @@ -2420,19 +531,16 @@ def ar_min_high_p(T): linestyle="--", color="purple", linewidth=1.6, - label="Fitted Minimum Atomic Ratio in the High‑Pressure Regime", + label="Fitted Minimum Atomic Ratio in the High-Pressure Regime", ) -# Axes formatting ax.set_yscale("log") ax.set_xlabel("Atom Ratio (-)") -ax.set_ylabel("Pressure (Pa)") +ax.set_ylabel("Partial Pressure (Pa)") ax.grid(True, which="both", linestyle=":", alpha=0.6) -# -------------------- Legends -------------------- -# 1) Outside-top temperature legend (use fig.legend and leave margin at top) -ncols_temp = min(len(temp_handles), 5) # choose a sensible number of columns -legend_temp = fig.legend( +ncols_temp = min(len(temp_handles), 5) +fig.legend( temp_handles, temp_labels, ncols=ncols_temp, @@ -2441,92 +549,55 @@ def ar_min_high_p(T): fontsize=9, frameon=True, ) - -# Make room at the top for the outside legend plt.tight_layout(rect=[0, 0, 1, 0.94]) -# 2) Inside axes legend for both dashed fits -legend_ar = ax.legend( +ax.legend( handles=[ar_max_handle, ar_min_handle], labels=[ - "Fitted Maximum Atomic Ratio in the Low‑Pressure Regime", - "Fitted Minimum Atomic Ratio in the High‑Pressure Regime", + "Fitted Maximum Atomic Ratio in the Low-Pressure Regime", + "Fitted Minimum Atomic Ratio in the High-Pressure Regime", ], loc="best", fontsize=9, frameon=True, ) -# --- Annotate the equations on the axes (top-left corner) --- -eqn_max = r"Ar$_{\rm Max,LowP}$(T) = 1.01×10$^{-6}$·T$^2$ − 2.55×10$^{-3}$·T + 2.156" -eqn_min = r"Ar$_{\rm Min,HighP}$(T) = −1.01×10$^{-6}$·T$^2$ + 2.55×10$^{-3}$·T − 0.5616" +eqn_max = r"Ar$_{\rm Max,LowP}$(T) = 1.01×10$^{-6}$·T$^2$ − 2.55×10$^{-3}$·T + 2.16" +eqn_min = r"Ar$_{\rm Min,HighP}$(T) = −1.01×10$^{-6}$·T$^2$ + 2.55×10$^{-3}$·T − 0.56" ax.text(0.02, 0.97, eqn_max, transform=ax.transAxes, fontsize=9, va="top", color="k") ax.text( 0.02, 0.90, eqn_min, transform=ax.transAxes, fontsize=9, va="top", color="purple" ) -# Save plt.savefig("YHx_PCT_Plateau_EndPoints_comparison.png", dpi=300, bbox_inches="tight") plt.close(fig) - -# ------------------------------------------------------------------------------ -# PLOTTING THE PLATEAU REGION FIT VERSUS PCT DATA -# ------------------------------------------------------------------------------ -import numpy as np -import matplotlib.pyplot as plt - - -# --- Plateau-region log-linear fit (your function) --- -def atom_ratio_plateau_region_fit(T, P): - T = float(T) - p0 = float(p0_lim_func(T)) # plateau pressure reference - denom = max(tolerance * p0, 1e-20) - arg = np.maximum(np.asarray(P, dtype=float) / denom, 1e-12) - return (1.325 - 2.177e-04 * T) + (3.495 - 1.44e-03 * T) * np.log(arg) - - -# ---------------------- Compute AR bounds ---------------------------- - -# Use the minimum temperature across datasets for the lower bound +# ============================================================================ # +# Plateau-region fit vs PCT data all_T = [float(expData["Temperature (K)"].iloc[0]) for expData in list_expData] min_T = float(np.min(all_T)) max_T = float(np.max(all_T)) ar_lower = float(ar_max_low_p(min_T)) ar_upper = float(ar_min_high_p(max_T)) -# ---------------------- Plotting ---------------------------- - fig, ax = plt.subplots(figsize=(10, 8)) - full_color = (0.55, 0.55, 0.55, 0.30) fit_linewidth = 2.2 for i, expData in enumerate(list_expData): - T = float(expData["Temperature (K)"].iloc[0]) + color_T = color_for_T(T, i) - try: - color_T = color_for_T(T, i) - except NameError: - color_T = None - - # --- Experimental data (scatter) UNCHANGED --- AR = expData["Atom Ratio (-)"].values.astype(float) P = expData["Partial Pressure (Pa)"].values.astype(float) ax.scatter(AR, P, s=10, alpha=full_color[3], color=full_color[:3]) - # --- Fitted curve (plateau-region model), CLIPPED to [ar_lower, ar_upper] --- p0_T = float(p0_lim_func(T)) - - # Pressure span around p0(T); adjust factors to widen/narrow window if needed P_line = np.logspace( np.log10(max(p0_T / 2.5, 1e-12)), np.log10(max(p0_T * 2.5, 1e-12)), 400 ) - AR_line = atom_ratio_plateau_region_fit(T, P_line) - # Clip the fit curve to the requested AR range only mask_fit = np.isfinite(AR_line) & (AR_line >= ar_lower) & (AR_line <= ar_upper) if np.any(mask_fit): ax.plot( @@ -2538,23 +609,19 @@ def atom_ratio_plateau_region_fit(T, P): label=f"{int(T)} K", ) - -# ---------------------- Axes & styling ---------------------------- ax.set_yscale("log") -ax.set_ylabel("Pressure (Pa)") -ax.set_xlabel("Atom Ratio (–)") +ax.set_ylabel("Partial Pressure (Pa)") +ax.set_xlabel("Atom Ratio (\u2013)") ax.set_title( "Plateau-Region AR(P,T): Fit Curves Clipped to Specified AR Range\n(Experimental Data Unchanged)" ) ax.grid(True, which="both", ls="--", alpha=0.4) - ax.legend(bbox_to_anchor=(1.04, 1.0), fontsize=9) plt.tight_layout() -# --- Equation textbox (fit model) --- eqn_text = ( - r"$\mathrm{AR}(P,T) = (1.325 - 2.177\times 10^{-4}\,T)" - r" + (5.265 - 2.17\times 10^{-3}\,T)\,\ln\!\left(\frac{P}{1.10\,p_0(T)}\right)$" + r"$\mathrm{AR}(P,T) = (1.33 - 2.18\times 10^{-4}\,T)" + r" + (1.06e01 - 4.35\times 10^{-3}\,T)\,\ln\!\left(\frac{P}{1.15\,p_0(T)}\right)$" "\n" rf"Fit shown only for $AR \in [{ar_lower:.3f},\,{ar_upper:.3f}]$ (lower bound at $T_{{\min}}={min_T:.0f}\,\mathrm{{K}}$)" ) @@ -2572,108 +639,5 @@ def atom_ratio_plateau_region_fit(T, P): ), ) -# Save & show plt.savefig("YHx_PCT_AR_plateau_fit.png", dpi=300, bbox_inches="tight") plt.close(fig) - - -""" -• Plots exp scatter vs TMAP8 dashed -• Calculates MAPE on overlapping atomic‑ratio range -""" - -from pathlib import Path - -gold_dir = os.path.join(folderPath, "gold") - -EPS = 1e-12 - - -def compute_mape(ar_t, p_t, ar_e, p_e): - # Sort the TMAP8 curve - ar_t = ar_t[np.argsort(ar_t)] - p_t = p_t[np.argsort(ar_t)] - # Sort the Experimental curve - ar_e = ar_e[np.argsort(ar_e)] - p_e = p_e[np.argsort(p_e)] - - # Determine the overlapping x-range between the two curves - lo = max(ar_e.min(), ar_t.min()) - hi = min(ar_e.max(), ar_t.max()) - - # Keep only experimental points that fall within the overlapping range - mask = (ar_e >= lo) & (ar_e <= hi) - ar_e2 = ar_e[mask] - p_e2 = p_e[mask] - - # Interpolate experimental curve values at the x-locations of TMAP8 curves - p_interp = np.interp(ar_e2, ar_t, p_t) - return np.mean(np.abs((p_interp - p_e2) / p_e2)) * 100 - - -fig, ax = plt.subplots(figsize=(12, 8)) - - -for i, Tk in enumerate(temperature_list): - - exp_subset = list_expData[i] # get the correct experimental data - - ar_exp = exp_subset["Atom Ratio (-)"].to_numpy() - p_exp = exp_subset["Partial Pressure (Pa)"].to_numpy() - - # Clean experimental arrays - mask_e = np.isfinite(ar_exp) & np.isfinite(p_exp) & (p_exp > EPS) - ar_exp, p_exp = ar_exp[mask_e], p_exp[mask_e] - ord_e = np.argsort(ar_exp) - ar_exp, p_exp = ar_exp[ord_e], p_exp[ord_e] - - # --------------------------- - # Load TMAP8 - # --------------------------- - tmap_name = f"YHx_PCT_Low_to_High_{int(Tk)}K.csv" - tmap_path = os.path.join(gold_dir, tmap_name) - df_tmap = pd.read_csv(tmap_path) - - ar_tmap = ( - df_tmap["atomic_fraction_H_enclosure_2_at_interface"].astype(float).to_numpy() - ) - p_tmap = df_tmap["pressure_H2_enclosure_1_at_interface"].astype(float).to_numpy() - - mask = np.isfinite(ar_tmap) & np.isfinite(p_tmap) & (p_tmap > 1e-12) - ar_tmap = ar_tmap[mask] - p_tmap = p_tmap[mask] - - # --------------------------- - # MAPE - # --------------------------- - mape = compute_mape(ar_tmap, p_tmap, ar_exp, p_exp) - - # --- Plot --- - ax.scatter(ar_exp, p_exp, s=28, label=f"Exp {int(Tk)}.15 K") - order = np.argsort(ar_tmap) - ax.plot( - ar_tmap[order], - p_tmap[order], - ls="--", - lw=2.0, - label=f"TMAP8 {int(Tk)}.15 K (err={mape:.2f}%)", - ) - -# --- Finalize figure --- -ax.set_yscale("log") -ax.set_xlabel("Atom Ratio (–)") -ax.set_ylabel("Pressure (Pa)") -ax.grid(True, which="both", ls="--", alpha=0.6) -ax.legend(fontsize=9, loc="best", ncol=2) -fig.tight_layout() - -fig.savefig("PCT_all_temperatures_experimental_vs_TMAP8_YHx.png", dpi=300) -plt.close(fig) - -# print the RMSE values for each temperature -print("temperatures (K) and RMSE values: ", RMSE_values) - -# print the average RMSE value -average_rmse = np.mean(list(RMSE_values.values())) -print(f"Average RMSE: {average_rmse:.2f}") -print(f"TMAP8 prediction RMSPE: {prediction_rmspe:.6f} %") diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv index a0fb3ff56..a735d9357 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv @@ -1,64 +1,141 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.44201298797294,0.020504173386647,10742.020640212,0.041008346773294,21484.041280425,0.00027977845800194,10742.041144386,200,200,1173.15 -0.001,0.4420120066458,0.020538886210525,10742.019244186,0.041079194937442,21483.993583019,0.00028026212900478,10742.039783073,200.33859276571,200.34553045768,1173.15 -0.0022,0.44201368229297,0.020577147795561,10742.021597856,0.041150386123528,21484.07502785,0.00028074729754654,10742.042175003,200.71180054457,200.69273385254,1173.15 -0.00364,0.44202092978924,0.020623028224793,10742.031912293,0.041235686076258,21484.427292406,0.00028132694757694,10742.052535321,201.15932338168,201.10874649115,1173.15 -0.005368,0.44203749969896,0.020678045035113,10742.055755408,0.04133788600198,21485.232672868,0.00028201891191359,10742.076433453,201.69596350155,201.60718124292,1173.15 -0.0074416,0.44206861323192,0.020744007884548,10742.101104645,0.041460296619093,21486.744946137,0.00028284407819813,10742.121848653,202.33937251094,202.20418466659,1173.15 -0.00992992,0.44212166060805,0.020823085663826,10742.179614739,0.041606878801489,21489.323313854,0.00028382703985012,10742.200437825,203.11070601253,202.91907416558,1173.15 -0.012915904,0.44220706326961,0.020917876024371,10742.308326563,0.041782365524298,21493.47431022,0.00028499662220718,10742.329244439,204.03530178879,203.77493272422,1173.15 -0.0164990848,0.44233930897975,0.021031511171218,10742.511963524,0.041992496457272,21499.902112961,0.00028638710078552,10742.532995036,205.14371171787,204.7997530328,1173.15 -0.02079890176,0.44253846031359,0.021167689475914,10742.826456731,0.042243918082385,21509.581863542,0.00028803695280538,10742.847624421,206.4720101294,206.02595035553,1173.15 -0.025958682112,0.44283179207904,0.021330899902871,10743.303538406,0.042544809891549,21523.839254002,0.0002899924675521,10743.324869306,208.0639828842,207.49341653175,1173.15 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-0.22502559954685,0.47356213463753,0.027663258540616,10827.60651905,0.054295842022414,23017.487554057,0.00035788015278443,10827.634182309,269.8305171242,264.80385723705,1173.15 -0.27103071945622,0.48209910646679,0.029158208064686,10860.217993019,0.057137619882752,23432.427069818,0.00037326176772459,10860.247151227,284.41242194796,278.66336674641,1173.15 -0.32623686334746,0.49202294596462,0.030969655012595,10903.228213631,0.060617783383976,23914.77528861,0.00039198269926182,10903.259183286,302.08147803474,295.63631871867,1173.15 -0.39248423601695,0.50310591388272,0.033167461123923,10958.665188001,0.064890258665479,24453.46294427,0.00041496294808787,10958.698355462,323.51912460439,316.47341954168,1173.15 -0.47198108322034,0.51479030100673,0.035836984168796,11027.994548971,0.070145851822652,25021.382580432,0.00044345171803713,11028.030385955,349.55795089144,342.10524121071,1173.15 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-1.4192578827986,1.1316733100493,0.062817150255461,14243.674458305,0.11345253436886,55004.981234947,0.00048374132677195,14243.737275455,612.72550783607,553.31435327572,1173.15 -1.7041094593583,1.2985954877091,0.072888989179983,15997.677965686,0.13431009851039,63118.233680099,0.00053460282475381,15997.750854675,710.96735094379,655.03785974547,1173.15 -2.04593135123,1.4085681508167,0.085140129561234,17914.392872168,0.15999890392706,68463.454970447,0.00061148752534793,17914.478012298,830.46634415098,780.32360002992,1173.15 -2.456117621476,1.4875013293806,0.099686316473489,19964.684205632,0.19020474566344,72300.002114542,0.00070737905011158,19964.783891948,972.35147785481,927.63917899419,1173.15 -2.9483411457712,1.5503153902991,0.11694685834168,22155.783008016,0.22567222644187,75353.079545486,0.00082210560783285,22155.899954874,1140.7127333193,1100.6160657461,1173.15 -3.5390093749255,1.603531182647,0.13751627090615,24499.909853542,0.26766025288136,77939.633132555,0.00095874851733089,24500.047369813,1341.3490835549,1305.3940182522,1173.15 -4.2478112499105,1.6498652518936,0.1621068831561,26994.436908591,0.31767515337817,80191.700568286,0.0011218080098558,26994.599015474,1581.2086651752,1549.3194843204,1173.15 -5.0983734998927,1.6906784462092,0.19154939950885,29609.909131005,0.37742816060834,82175.425877999,0.0013166287034527,29610.100680405,1868.3942619564,1840.7382413872,1173.15 -6.1190481998712,1.7268499929112,0.22681524049333,32285.289150041,0.44887105473096,83933.543905448,0.0015493652840565,32285.515965282,2212.3812183624,2189.1692304127,1173.15 -7.3438578398454,1.7590023336237,0.26905114774036,34931.657738884,0.53427011993906,85496.308425778,0.0018272047038125,34931.926790032,2624.3549804897,2605.6652461152,1173.15 -8.8136294078145,1.7875881150097,0.3196252997292,37443.830733799,0.63631325136267,86885.720330045,0.0021587222339634,37444.150359099,3117.6609142152,3103.3353033244,1173.15 -10.577355289377,1.812969394353,0.38018243582573,39717.207846933,0.75823762392241,88119.377412525,0.0025542865725654,39717.588029368,3708.3419912291,3697.9672851196,1173.15 -12.693826347253,1.8354683168541,0.45270627257334,41666.519952894,0.90396796473772,89212.937540696,0.0030264891418613,41666.972659167,4415.747604516,4408.7023050947,1173.15 -15.233591616703,1.8553825525023,0.53959051438239,43242.663532176,1.0782669245817,90180.868964375,0.0035906169418722,43243.20312269,5263.2262145597,5258.7680773508,1173.15 -18.281309940044,1.8729864725637,0.64372105223132,44442.789899608,1.2869034671234,91036.507498961,0.0042651879820641,44443.43362066,6278.9271246655,6276.3001602466,1173.15 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67740360a..e97ba90ca 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1223K.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1223K.csv @@ -1,64 +1,141 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.32338349065548,0.019666002541426,7859.0272816548,0.039332005082852,15718.05456331,0.00031372323929491,7859.0469476573,200,200,1223.15 -0.001,0.3233822897067,0.019699598104135,7859.0255693408,0.039401166970222,15717.996191194,0.00031427547770706,7859.0452689389,200.34166132785,200.35168248974,1223.15 -0.0022,0.32338423179968,0.019735294426949,7859.0282960734,0.03946544155355,15718.090586624,0.00031478720574793,7859.0480313678,200.70468703924,200.67851344175,1223.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1323K.csv @@ -1,64 +1,141 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.21690580730817,0.018179700720663,5271.3533821069,0.036359401441326,10542.706764214,0.00035411201414084,5271.3715618076,200,200,1323.15 -0.001,0.21689963882561,0.018215249239761,5271.3445436766,0.036441308932186,10542.406945119,0.00035491477543676,5271.3627589258,200.39107925531,200.45054367021,1323.15 -0.0022,0.21689574800446,0.018247834989268,5271.3387760822,0.036499068866867,10542.217831757,0.00035548050821694,5271.3570239172,200.74956424918,200.76826031235,1323.15 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-1,305 +1,152 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,1.55,0.10252086693324,37668.875,0.20504173386647,75337.75,0.00074702638750261,37668.977520867,1000,1000,1173.15 -<<<<<<< HEAD -10,1.550000769607,0.10124047154326,37668.876349729,0.19614240347298,75337.787406748,0.00071460337348663,37668.977590201,987.51088019171,956.5974681072,1173.15 -21,1.5500012477526,0.10078767269189,37668.877188297,0.19614265838736,75337.810647016,0.00071460419199241,37668.97797597,983.09422956333,956.59871133889,1173.15 -33.1,1.5500016295923,0.10048945437469,37668.877857966,0.19614286696098,75337.829206334,0.00071460486386544,37668.978347421,980.18537475043,956.5997285641,1173.15 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index 202088cca..cf4d09a17 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P5e4_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P5e4_out.csv @@ -1,608 +1,202 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,1.85,5.1260433466618,44959.625,10.252086693324,89919.25,0.034188963301735,44964.751043347,50000,50000,1173.15 -<<<<<<< HEAD -<<<<<<< HEAD -0.00059049,1.8501711791382,4.8166076688343,44959.925212031,1.9293560191144,89927.570162011,0.0064337761256929,44964.7418197,46981.729797222,9409.5771759854,1173.15 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+786883754.35958,1.9731202717714,5.1260433446751,47951.755404725,10.252086688909,95903.510809451,0.033105108592595,47956.88144807,49999.999980621,49999.999978468,1173.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv index 504688b7c..b506dad03 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P1e3_out.csv @@ -1,17 +1,13 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.094468330552351,6075.625,0.1889366611047,12151.25,0.0017139800323914,6075.7194683306,1000,1000,1273.15 -<<<<<<< HEAD -<<<<<<< HEAD -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) 0.001,0.25687052238972,0.089511789462088,6085.4445030103,0.17284972455261,12485.191740752,0.0015469315020112,6085.5340147998,947.53224640171,914.85539938076,1273.15 -0.0022,0.26492740537436,0.09051650129307,6097.1267007338,0.17484075411088,12876.796538221,0.0015407733362232,6097.2172172351,958.16768184453,925.39347889707,1273.15 +0.0022,0.26492740537436,0.09051650129307,6097.1267007338,0.17484075411088,12876.796538221,0.0015407733362232,6097.2172172351,958.16768184453,925.39347889708,1273.15 0.00364,0.27420983892387,0.090870323988852,6110.8943258395,0.17557987113484,13327.969220895,0.0015208722486009,6110.9851961635,961.91309254158,929.30546199045,1273.15 0.005368,0.28475601291239,0.09106009444439,6127.0041958007,0.17600635799756,13840.566007607,0.0014960683349513,6127.0952558951,963.92191872098,931.56276271881,1273.15 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+1000000000,0.48053102309294,0.094468330280185,11678.105188152,0.18893666049966,23356.210377432,0.0012362748821438,11678.199656482,999.99999711896,999.99999679766,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 90c224132..b0aa68326 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -1,46 +1,42 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.028340499165705,6075.625,0.056680998331411,12151.25,0.00051419400971743,6075.6533404992,300,300,1273.15 -<<<<<<< HEAD -<<<<<<< HEAD -======= 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+776883754.35958,1.2531801083123,0.28340498962633,30455.409582656,0.56680997880147,60910.81916452,0.0022966259484062,30455.692987645,2999.9999785036,2999.9999761156,1273.15 +786883754.35958,1.2531801083123,0.28340498962633,30455.409582656,0.56680997880147,60910.81916452,0.0022966259484062,30455.692987645,2999.9999785036,2999.9999761156,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv index ef1ad3822..26781895a 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv @@ -1,15 +1,11 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.35,0.24492893807703,8505.875,0.48985787615406,17011.75,0.0037557406896147,8506.1199289381,3000,3000,1473.15 -<<<<<<< HEAD -<<<<<<< HEAD -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) 0.001,0.33890752199271,0.24595435693079,8489.8499411171,0.50365985872782,16472.600106456,0.0039242463371352,8490.095895474,3012.5597921806,3084.5264509093,1473.15 0.0022,0.32761813047392,0.24756547251966,8473.0969333291,0.50483778312594,15923.879231685,0.0040006210281894,8473.3444988016,3032.2934618914,3091.7403253133,1473.15 0.00364,0.31703042739769,0.24756776114444,8456.599751406,0.50309697898293,15409.263923665,0.004052852167559,8456.8473191672,3032.3214939989,3081.0792485331,1473.15 0.005368,0.30774250081193,0.24724670216437,8440.9703439565,0.50095050821549,14957.824251964,0.0040960062293931,8441.2175906587,3028.38901894,3067.9337779471,1473.15 0.0074416,0.30014162239805,0.24688260763152,8426.5635105357,0.49898724776895,14588.383556657,0.0041312916974754,8426.8103931433,3023.9294250384,3055.9103286441,1473.15 -0.00992992,0.29439876833198,0.24657177811276,8413.4725366014,0.49741482871296,14309.252134776,0.0041582467813288,8413.7191083795,3020.1222450311,3046.2804800745,1473.15 +0.00992992,0.29439876833198,0.24657177811276,8413.4725366014,0.49741482871296,14309.252134776,0.0041582467813289,8413.7191083795,3020.1222450311,3046.2804800745,1473.15 0.012915904,0.29045483987489,0.24634550196921,8401.5142306404,0.49628205662845,14117.557492119,0.0041768491510798,8401.7605761423,3017.3507128635,3039.3431286121,1473.15 0.0164990848,0.28804176100646,0.24620141957633,8390.255474126,0.49554123289141,14000.269793719,0.004188047460021,8390.5016755456,3015.5859267911,3034.8061571366,1473.15 0.02079890176,0.28675333659783,0.24611887707742,8379.0988875529,0.49508844425815,13937.645925338,0.0041936103549616,8379.34500643,3014.5749090703,3032.033177532,1473.15 @@ -21,10 +17,10 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 0.072035107872932,0.28499784638147,0.24583078278444,8287.0626752229,0.493601239435,13852.320323372,0.004193870139585,8287.3085060057,3011.046200353,3022.9252001233,1473.15 0.087442129447518,0.28477668045242,0.24577055779048,8265.3736609905,0.49333638219573,13841.57055339,0.0041932471384954,8265.6194315482,3010.3085374891,3021.3031547169,1473.15 0.10593055533702,0.28458005717207,0.24571140945174,8241.5230798526,0.49308023823589,13832.013678849,0.0041925175791117,8241.7687912621,3009.5840619837,3019.7344713968,1473.15 -0.12811666640443,0.28440856186879,0.24565433402744,8215.3407010468,0.49283592355534,13823.678149633,0.0041917034473756,8215.5863553809,3008.8849764683,3018.2382332484,1473.15 +0.12811666640443,0.28440856186879,0.24565433402744,8215.3407010468,0.49283592355534,13823.678149633,0.0041917034473756,8215.5863553808,3008.8849764683,3018.2382332484,1473.15 0.15473999968531,0.28425988326945,0.24559986701641,8186.6282671909,0.49260490068341,13816.451626312,0.004190834087176,8186.8738670579,3008.217839974,3016.8233971305,1473.15 0.18668799962237,0.2841312482491,0.24554830785572,8155.1610241128,0.49238783059936,13810.199321148,0.0041899354992545,8155.4065724207,3007.5863201411,3015.4940110293,1473.15 -0.22502559954685,0.28401999200446,0.24549980515071,8120.6874535615,0.49218487998868,13804.791711377,0.0041890287287133,8120.9329533666,3006.9922371545,3014.2510957641,1473.15 +0.22502559954685,0.28401999200446,0.24549980515071,8120.6874535615,0.49218487998868,13804.791711377,0.0041890287287134,8120.9329533666,3006.9922371545,3014.2510957641,1473.15 0.27103071945622,0.28392364940134,0.24545439860674,8082.928276645,0.4919958643305,13800.108979152,0.0041881303892923,8083.1737310436,3006.4360773435,3013.0935212876,1473.15 0.32623686334746,0.28384000090127,0.24541205204047,8041.575160686,0.49182036160068,13796.043243806,0.0041872532784557,8041.8205727381,3005.9173975182,3012.0187030289,1473.15 0.39248423601695,0.28376710210175,0.2453726838366,7996.2889317698,0.49165782023996,13792.499997656,0.0041864070693598,7996.5343044537,3005.4351980177,3011.0232631148,1473.15 @@ -32,9 +28,9 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 0.56737729986441,0.28364737629951,0.2453024059655,7892.3902934887,0.4913690147143,13786.680725037,0.00418483084123,7892.6355958947,3004.5744029849,3009.2545530069,1473.15 0.6818527598373,0.28359814522269,0.24527105561604,7832.9344909872,0.49124071442929,13784.287848549,0.0041841012704312,7833.1797620429,3004.190409778,3008.4688131551,1473.15 0.81922331180476,0.28355441312741,0.24524160814147,7767.9085994767,0.49112051526272,13782.162250058,0.0041834000460697,7768.1538410848,3003.8297238403,3007.7326863777,1473.15 -0.98406797416571,0.28351459944464,0.24521326254195,7697.0028214069,0.49100512961733,13780.227106007,0.0041827108389064,7697.2480346694,3003.4825341647,3007.0260386887,1473.15 -1.1818815689988,0.28347683098506,0.24518507483812,7620.1790553082,0.49089071252807,13778.391370029,0.0041820147207226,7620.424240383,3003.1372784665,3006.3253226555,1473.15 -1.4192578827986,0.28343936210818,0.24515623220628,7537.8715926515,0.49077395558616,13776.570195268,0.0041812963835343,7538.1167488837,3002.7840009151,3005.6102768376,1473.15 +0.98406797416571,0.28351459944464,0.24521326254195,7697.0028214068,0.49100512961733,13780.227106007,0.0041827108389064,7697.2480346694,3003.4825341647,3007.0260386887,1473.15 +1.1818815689988,0.28347683098506,0.24518507483812,7620.1790553081,0.49089071252807,13778.391370029,0.0041820147207226,7620.424240383,3003.1372784665,3006.3253226555,1473.15 +1.4192578827986,0.28343936210818,0.24515623220628,7537.8715926514,0.49077395558616,13776.570195268,0.0041812963835343,7538.1167488837,3002.7840009151,3005.6102768376,1473.15 1.7041094593583,0.28340109861802,0.24512634269593,7451.173289581,0.49065324368813,13774.710398329,0.0041805501327814,7451.4184159237,3002.417900724,3004.8710099773,1473.15 2.04593135123,0.28336190800914,0.24509559592491,7361.9434583116,0.49052929608979,13772.805538784,0.0041797830668776,7362.1885539075,3002.0413004178,3004.1119269593,1473.15 2.456117621476,0.28332257609685,0.24506473371451,7272.7892772463,0.49040504753648,13770.893811188,0.004179014392376,7273.0343419801,3001.6632861582,3003.3510008252,1473.15 @@ -67,345 +63,140 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 338.080086119,0.28314894329807,0.24492892358724,6881.2271935626,0.4898578471737,13762.454389003,0.0041756310967153,6881.4721224862,2999.9998225225,2999.9998225177,1473.15 405.6971033428,0.28314894473432,0.24492892600229,6881.227228755,0.48985785200404,13762.454458812,0.0041756311272996,6881.472157681,2999.9998521031,2999.9998520998,1473.15 486.83752401136,0.28314894593117,0.2449289280148,6881.2272580409,0.48985785602923,13762.454516985,0.004175631152786,6881.4721869689,2999.9998767533,2999.999876751,1473.15 -584.20602881363,0.28314894692852,0.24492892969188,6881.2272824173,0.48985785938351,13762.454565461,0.0041756311740244,6881.472211347,2999.9998972949,2999.9998972933,1473.15 -701.04823457636,0.28314894775963,0.24492893108944,6881.2273027112,0.48985786217869,13762.454605857,0.0041756311917228,6881.4722316423,2999.9999144128,2999.9999144117,1473.15 -841.25888149163,0.28314894845221,0.24492893225405,6881.2273196091,0.48985786450798,13762.45463952,0.0041756312064713,6881.4722485414,2999.9999286776,2999.9999286768,1473.15 -1009.51165779,0.28314894902935,0.24492893322456,6881.2273336812,0.48985786644904,13762.454667572,0.0041756312187616,6881.4722626144,2999.9999405648,2999.9999405643,1473.15 -1211.4149893479,0.2831489495103,0.24492893403332,6881.2273454014,0.48985786806657,13762.454690948,0.0041756312290034,6881.4722743354,2999.9999504708,2999.9999504704,1473.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv index 5067a8f7f..7c2a14aaa 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv @@ -1,45 +1,41 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.35,0.38226601100571,8505.875,0.76453202201142,17011.75,0.0058616675639173,8506.257266011,5000,5000,1573.15 -<<<<<<< HEAD -<<<<<<< HEAD -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) -1,0.25047343101153,0.37567129456744,7346.1499765883,0.75329190068246,12174.261114315,0.0068271900382129,7346.5256478828,4913.7417891155,4926.4901861182,1573.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv index e59708e02..e50fd577d 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P6e2_out.csv @@ -1,13 +1,9 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.2,0.045871921320685,4860.5,0.09174384264137,9721,0.00093051087853554,4860.5458719213,600,600,1573.15 -<<<<<<< HEAD -<<<<<<< HEAD -======= ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) 0.001,0.17814281768319,0.048132363890789,4828.7362387076,0.10260254425089,8658.6316534916,0.0011026393771146,4828.7843710715,629.56635569243,671.01534858509,1573.15 -0.0022,0.15878071994666,0.047579967636659,4799.5151468161,0.099406041070891,7717.5368930074,0.0011315491451508,4799.5627267837,622.34106965828,650.11038261917,1573.15 +0.0022,0.15878071994666,0.047579967636659,4799.5151468161,0.09940604107089,7717.5368930074,0.0011315491451508,4799.5627267837,622.34106965828,650.11038261917,1573.15 0.00364,0.14449206065829,0.046972798639999,4776.0648348925,0.096650006754991,7023.0366082962,0.0011532923800665,4776.1118076911,614.39936180067,632.0860603112,1573.15 -0.005368,0.13561315985481,0.046570400173566,4758.7151565571,0.094878923491069,6591.4776347431,0.0011686335684803,4758.7617269573,609.13603135999,620.50326709306,1573.15 +0.005368,0.13561315985481,0.046570400173566,4758.7151565571,0.094878923491069,6591.4776347432,0.0011686335684803,4758.7617269573,609.13603135999,620.50326709306,1573.15 0.0074416,0.13113883769105,0.046367673040438,4746.0613862798,0.09397308568557,6374.0032059734,0.0011770566050836,4746.1077539528,606.48438136637,614.57913455564,1573.15 0.00992992,0.12951077767386,0.046298157149218,4735.9812123764,0.093633383900028,6294.8713488378,0.0011801502145916,4736.0275105335,605.57512067855,612.3575023953,1573.15 0.012915904,0.12926623652046,0.046291254975518,4726.4716535218,0.093563132149684,6282.9854260771,0.0011803796832519,4726.5179447768,605.48484095839,611.89805957066,1573.15 @@ -61,351 +57,146 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 113.21901128707,0.12830493572244,0.045871913217378,3118.130699776,0.091743826434578,6236.2614007891,0.0011617553849682,3118.1765716892,599.99989400958,599.99989400841,1573.15 135.86381354448,0.12830493626935,0.045871914567939,3118.1307128068,0.091743829135649,6236.2614273718,0.0011617554166959,3118.1765847213,599.99991167477,599.99991167328,1573.15 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zBJYYB!=9yF1RwVr@0p+;k;D%%i63O;W#!A@qC|)85R9?GIMaV3e_mPR+JE?{k{J-; z`ojZ0D7T$c!{Ea-y)2&h-WoZ;@*5j*L~Rjkj*Ad{3@nT!L{PbIQ%@FEWJLNcTWT50dr3@e9W2c zF&^hXh^7UO-O)nu@rB!esS-Y-dbUZqbHO`LDT zyzYo33*tv!iU`*qp724tS2nsFK4^J)=C<%b+nw;641CZ$m_}qF`1qRlaAz%iyq=iS zi8_5rvCj5~zSu{1Fst;AMV@tuKyyGn&R^ffK6+e*;!r;C9>r8m=_s5ZjBzzoX@VE# zq&buUNq>phtncFYbVj$A%3iu9rO3k(~E*LKzwiA^7-4(N9Bv`zj-Hnpq$2!J>cO$k4(*`q;hmFQ_8V zioX(Vi}O%?AL!GKdw%7zaS6U-o|lh5&V|GTs7$ZMJtj=bV_9Fx`mXr+a5W74AFMh0B3yr5qO@E!#f8O z(P@w$Dg+(TdaB-V z4D|;+%qChD?|v*w&+a_mhCFN9uYGpohkYc&N7LpsCEosEN$vD{^k2mswW^u$4L-sO zQ{op$e29&YK-USRM{x0V?3q#ORJOC`Zae{6&gFHWw@d-z}s ztu#LmAL*keHmbwN`H7qh!9wsM-AJ3;PUX65Xy%8b4{Irjdsd}NT)YSGs#S>F|t^g*_u=kiVNcisA8C&2%Pp~wP8cbdLPwr;Be$-NJnSPCKHB{!O)$ZCtb1#F zBpp5;+J&`XU5k0;dg-P=BtFC@e#E<-Q0DpQlOoQ;{i4g&#*E|O{!7d&eP*e^$0lbH zu0MD_0t{?N-Gh&VTTgrN;z!X9rEaWe5$lHb{go{QAH*_-y)%4V34VIB1NZ!B=s&uL zx`TFosMtIcc~&SX`5#$ac%q4uy|5al0Ji;e&N8&@4gXLu`B;+hpfTwESxuYA82kK=!B2F3ned$u#dj}_}j@0%DDu+U;D20npm6=1iRQ3vD-K%g-{=9ll z7o7ii`qcYpe`EiTe@~T?qrGc=y9qu*=W!ej;3NMK_d4nknJ0hC$(@9cUPnV~ub=(D zsazk~Lw{PJe|NQ#&B43Z;iKXV`LPas945Ri%7>55yFS-XANFw&J_f56(U##m_GM%q z$9dbB?)5!N-th4s>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature.' [] [YHx_PCT_exodus] type = Exodiff input = YHx_PCT.i - cli_args = 'Executioner/nl_rel_tol=6e-6 Executioner/scheme="implicit-euler" InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete + cli_args = 'Executioner/nl_rel_tol=6e-6 Executioner/scheme="implicit-euler"' exodiff = YHx_PCT_out.e prereq = YHx_PCT_csv should_execute = false # this test relies on the output files from YHx_PCT_csv, so it shouldn't be run twice @@ -25,38 +21,30 @@ [YHx_PCT_T1173_P1e3_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1173_P1e3_out + cli_args = "output_file_base=YHx_PCT_T1173_P1e3_out dt_init=1e1 temperature=1173.15 initial_pressure_H2_enclosure_1=1e3 initial_atomic_fraction=1.55 -<<<<<<< HEAD Executioner/num_steps=150 Executioner/nl_rel_tol=8e-6 Executioner/TimeStepper/growth_factor=1.1 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete -======= - Executioner/num_steps=150' ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1173_P1e3_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=1173.15 K.' [] [YHx_PCT_T1173_P1e4_csv] #This needs to be fixed type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1173_P1e4_out + cli_args = "output_file_base=YHx_PCT_T1173_P1e4_out dt_init=1e1 temperature=1173.15 initial_pressure_H2_enclosure_1=1e4 initial_atomic_fraction=1.65 -<<<<<<< HEAD Executioner/num_steps=200 Executioner/nl_rel_tol=1e-6 Executioner/TimeStepper/growth_factor=1.2 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete -======= - Executioner/num_steps=100' ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1173_P1e4_out.csv max_parallel = 1 # see #200 requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=1173.15 K.' @@ -64,18 +52,14 @@ [YHx_PCT_T1173_P5e4_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1173_P5e4_out + cli_args = "output_file_base=YHx_PCT_T1173_P5e4_out temperature=1173.15 initial_pressure_H2_enclosure_1=5e4 initial_atomic_fraction=1.85 -<<<<<<< HEAD Executioner/num_steps=200 Executioner/nl_rel_tol=5e-7 Executioner/TimeStepper/growth_factor=1.2 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete -======= - Executioner/num_steps=200' ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1173_P5e4_out.csv recover = false # see #196 requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e4 Pa and T=1173.15 K.' @@ -83,17 +67,13 @@ [YHx_PCT_T1273_P3e3_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1273_P3e3_out + cli_args = "output_file_base=YHx_PCT_T1273_P3e3_out temperature=1273.15 initial_pressure_H2_enclosure_1=3e3 initial_atomic_fraction=1.41 -<<<<<<< HEAD Executioner/num_steps=200 Executioner/nl_rel_tol=9e-6 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete -======= - Executioner/num_steps=200' ->>>>>>> 2f64bdd9 (Including full ranges PCT modelling for YHx) + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1273_P3e3_out.csv recover = false requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1273.15 K.' @@ -101,138 +81,170 @@ [YHx_PCT_T1273_P1e3_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1273_P1e3_out + cli_args = "output_file_base=YHx_PCT_T1273_P1e3_out temperature=1273.15 initial_pressure_H2_enclosure_1=1e3 initial_atomic_fraction=0.25 - Executioner/num_steps=250' + Executioner/num_steps=250 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1273_P1e3_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=1273.15 K.' [] [YHx_PCT_T1273_P3e2_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1273_P3e2_out + cli_args = "output_file_base=YHx_PCT_T1273_P3e2_out dt_init=1e0 temperature=1273.15 initial_pressure_H2_enclosure_1=3e2 initial_atomic_fraction=0.25 - Executioner/num_steps=400' + Executioner/num_steps=400 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1273_P3e2_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e2 Pa and T=1273.15 K.' [] [YHx_PCT_T1473_P3e3_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1473_P3e3_out + cli_args = "output_file_base=YHx_PCT_T1473_P3e3_out temperature=1473.15 initial_pressure_H2_enclosure_1=3e3 initial_atomic_fraction=0.35 - Executioner/num_steps=200' + Executioner/num_steps=200 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1473_P3e3_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1473.15 K.' [] [YHx_PCT_T1573_P5e3_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1573_P5e3_out + cli_args = "output_file_base=YHx_PCT_T1573_P5e3_out dt_init=1e0 temperature=1573.15 initial_pressure_H2_enclosure_1=5e3 initial_atomic_fraction=0.35 - Executioner/num_steps=500' + Executioner/num_steps=500 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1573_P5e3_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e3 Pa and T=1573.15 K.' [] [YHx_PCT_T1573_P6e2_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1573_P6e2_out + cli_args = "output_file_base=YHx_PCT_T1573_P6e2_out temperature=1573.15 initial_pressure_H2_enclosure_1=6e2 initial_atomic_fraction=0.2 - Executioner/num_steps=200' + Executioner/num_steps=200 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1573_P6e2_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=6e2 Pa and T=1573.15 K.' [] [YHx_PCT_Low_to_High_1173K_csv] type = CSVDiff - input = YHx_PCT_Overall.i - cli_args = 'output_file_base=YHx_PCT_Low_to_High_1173K + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_Low_to_High_1173K temperature=1173.15 - initial_pressure_H2_enclosure_1=2e2' + initial_pressure_H2_enclosure_1=2e2 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" csvdiff = YHx_PCT_Low_to_High_1173K.csv requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1173.15 K with an initial pressure of starting at P=2e2 Pa.' [] [YHx_PCT_Low_to_High_1223K_csv] type = CSVDiff - input = YHx_PCT_Overall.i - cli_args = 'output_file_base=YHx_PCT_Low_to_High_1223K + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_Low_to_High_1223K temperature=1223.15 - initial_pressure_H2_enclosure_1=2e2' + initial_pressure_H2_enclosure_1=2e2 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" csvdiff = YHx_PCT_Low_to_High_1223K.csv requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1223.15 K with an initial pressure of starting at P=2e2 Pa.' [] [YHx_PCT_Low_to_High_1273K_csv] type = CSVDiff - input = YHx_PCT_Overall.i - cli_args = 'output_file_base=YHx_PCT_Low_to_High_1273K + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_Low_to_High_1273K temperature=1273.15 - initial_pressure_H2_enclosure_1=2e2' + initial_pressure_H2_enclosure_1=2e2 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" csvdiff = YHx_PCT_Low_to_High_1273K.csv requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1273.15 K with an initial pressure of starting at P=2e2 Pa.' [] [YHx_PCT_Low_to_High_1323K_csv] type = CSVDiff - input = YHx_PCT_Overall.i - cli_args = 'output_file_base=YHx_PCT_Low_to_High_1323K + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_Low_to_High_1323K temperature=1323.15 - initial_pressure_H2_enclosure_1=2e2' + initial_pressure_H2_enclosure_1=2e2 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" csvdiff = YHx_PCT_Low_to_High_1323K.csv requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1323.15 K with an initial pressure of starting at P=2e2 Pa.' [] [YHx_PCT_Low_to_High_1373K_csv] type = CSVDiff - input = YHx_PCT_Overall.i - cli_args = 'output_file_base=YHx_PCT_Low_to_High_1373K + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_Low_to_High_1373K temperature=1373.15 - initial_pressure_H2_enclosure_1=2e2' + initial_pressure_H2_enclosure_1=2e2 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" csvdiff = YHx_PCT_Low_to_High_1373K.csv requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1373.15 K with an initial pressure of starting at P=2e2 Pa.' [] [YHx_PCT_Low_to_High_1423K_csv] type = CSVDiff - input = YHx_PCT_Overall.i - cli_args = 'output_file_base=YHx_PCT_Low_to_High_1423K + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_Low_to_High_1423K temperature=1423.15 - initial_pressure_H2_enclosure_1=2e2' + initial_pressure_H2_enclosure_1=2e2 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" csvdiff = YHx_PCT_Low_to_High_1423K.csv requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1423.15 K with an initial pressure of starting at P=2e2 Pa.' [] [YHx_PCT_Low_to_High_1473K_csv] type = CSVDiff - input = YHx_PCT_Overall.i - cli_args = 'output_file_base=YHx_PCT_Low_to_High_1473K + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_Low_to_High_1473K temperature=1473.15 - initial_pressure_H2_enclosure_1=2e2' + initial_pressure_H2_enclosure_1=2e2 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" csvdiff = YHx_PCT_Low_to_High_1473K.csv requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1473.15 K with an initial pressure of starting at P=2e2 Pa.' [] [YHx_PCT_Low_to_High_1523K_csv] type = CSVDiff - input = YHx_PCT_Overall.i - cli_args = 'output_file_base=YHx_PCT_Low_to_High_1523K + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_Low_to_High_1523K temperature=1523.15 - initial_pressure_H2_enclosure_1=2e2' + initial_pressure_H2_enclosure_1=2e2 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" csvdiff = YHx_PCT_Low_to_High_1523K.csv requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1523.15 K with an initial pressure of starting at P=2e2 Pa.' [] [YHx_PCT_Low_to_High_1573K_csv] type = CSVDiff - input = YHx_PCT_Overall.i - cli_args = 'output_file_base=YHx_PCT_Low_to_High_1573K + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_Low_to_High_1573K temperature=1573.15 - initial_pressure_H2_enclosure_1=2e2' + initial_pressure_H2_enclosure_1=2e2 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" csvdiff = YHx_PCT_Low_to_High_1573K.csv requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1573.15 K with an initial pressure of starting at P=2e2 Pa.' [] diff --git a/test/tests/yttrium_hydrogen_system/yhx_pct_metrics.py b/test/tests/yttrium_hydrogen_system/yhx_pct_metrics.py index 290032c66..d62fcec44 100644 --- a/test/tests/yttrium_hydrogen_system/yhx_pct_metrics.py +++ b/test/tests/yttrium_hydrogen_system/yhx_pct_metrics.py @@ -6,13 +6,25 @@ import numpy as np import pandas as pd -PREDICTION_FILES = ( +HIGH_PREDICTION_FILES = ( "YHx_PCT_T1273_P3e3_out.csv", "YHx_PCT_T1173_P1e3_out.csv", "YHx_PCT_T1173_P1e4_out.csv", "YHx_PCT_T1173_P5e4_out.csv", ) +# Low-pressure steady-state prediction files. +LOW_PREDICTION_FILES = ( + "YHx_PCT_T1573_P5e3_out.csv", + "YHx_PCT_T1473_P3e3_out.csv", + "YHx_PCT_T1273_P3e2_out.csv", + "YHx_PCT_T1573_P6e2_out.csv", +) + +# Branch-switching tolerance: P / p0(T) threshold used to decide whether a +# point sits in the low-pressure, plateau, or high-pressure regime. +TOLERANCE = 1.148 + def p0_lim_func(temperature): return np.exp( @@ -22,21 +34,132 @@ def p0_lim_func(temperature): ) +def ar_max_low_p(temperature): + """ + Temperature-dependent maximum atom ratio for the low-pressure branch: + Ar_Max_Low_P(T) = 1.01e-6 * T^2 - 2.55e-3 * T + 2.156 + """ + temperature = np.asarray(temperature, dtype=float) + return 1.01e-6 * (temperature**2) - 2.55e-3 * temperature + 2.16 + + +def ar_min_high_p(temperature): + """ + Temperature-dependent minimum atom ratio for the high-pressure branch: + Ar_Min_High_P(T) = -1.01e-6 * T^2 + 2.55e-3 * T - 0.56 + """ + temperature = np.asarray(temperature, dtype=float) + return -1.01e-6 * (temperature**2) + 2.55e-3 * temperature - 0.56 + + def atom_ratio_eq_upper_func(temperature, pressure): - return 2 - ( - 1 - + np.exp( - 21.6 - - 0.0225 * temperature - + (-0.0445 + 7.18 * 10 ** (-4) * temperature) - * np.log(pressure - p0_lim_func(temperature)) + """High-pressure branch fit (corrected/updated model).""" + AR_min = ar_min_high_p(temperature) + with np.errstate(divide="ignore", invalid="ignore"): + return 2 - 1.0015 * ( + AR_min + + np.exp( + 24.89 + - 2.53e-02 * temperature + + (-3.98e-01 + 0.001 * temperature) + * (np.log(pressure - p0_lim_func(temperature))) + ) + ) ** (-1) + + +def atom_ratio_eq_lower_func(temperature, pressure): + """Low-pressure branch fit.""" + p0 = p0_lim_func(temperature) + arg = np.maximum(p0 - pressure, 1e-12) + with np.errstate(divide="ignore", invalid="ignore"): + return ( + 1.01e-6 * np.square(temperature) - 2.56e-3 * temperature + 2.16 + ) - 10 * ( + 0.001 + + np.exp( + -50.0 + + 5.73e-2 * temperature + + (0.83 - 2.69e-3 * temperature) * np.log(arg) + ) + ) ** ( + -1 ) - ) ** (-1) -def load_prediction_points(csv_folder): +def atom_ratio_plateau_region_fit(temperature, pressure, tolerance=TOLERANCE): + """ + Plateau-region log-linear fit: + AR(P, T) = (1.33 - 2.18e-04*T) + (3.50 - 1.44e-03*T)*ln(P / (tolerance*p0(T))) + """ + temperature = float(temperature) + p0 = float(p0_lim_func(temperature)) + denom = max(tolerance * p0, 1e-20) + arg = np.maximum(np.asarray(pressure, dtype=float) / denom, 1e-12) + return (1.33 - 2.18e-04 * temperature) + (3.50 - 1.44e-03 * temperature) * np.log( + arg + ) + + +def select_branch(temperature, pressure, tolerance=TOLERANCE): + """ + Classify a single (temperature, pressure) point into "low", "plateau", + or "high" using the same domain- and AR-threshold rules used for fitting. + """ + temperature = float(temperature) + pressure = float(pressure) + p0_T = float(p0_lim_func(temperature)) + + AR_low = atom_ratio_eq_lower_func(temperature, np.array([pressure])) + AR_high = atom_ratio_eq_upper_func(temperature, np.array([pressure])) + AR_plateau = atom_ratio_plateau_region_fit( + temperature, np.array([pressure]), tolerance + ) + + AR_low = AR_low[0] if np.size(AR_low) else np.nan + AR_high = AR_high[0] if np.size(AR_high) else np.nan + AR_plateau = AR_plateau[0] if np.size(AR_plateau) else np.nan + + AR_low_max = ar_max_low_p(temperature) + AR_high_min = ar_min_high_p(temperature) + + is_low_dom = (pressure / p0_T) < tolerance + is_high_dom = (pressure / p0_T) > tolerance + + use_low = np.isfinite(AR_low) and is_low_dom and (AR_low <= AR_low_max) + use_high = np.isfinite(AR_high) and is_high_dom and (AR_high >= AR_high_min) + + if use_low: + return "low" + if use_high: + return "high" + return "plateau" + + +def compute_mape(ar_tmap, p_tmap, ar_exp, p_exp): + """ + Mean absolute percentage error between a TMAP8 curve and an experimental + curve, computed on their overlapping atom-ratio range by interpolating + the experimental pressure onto the TMAP8 atom-ratio grid. + """ + ar_tmap = ar_tmap[np.argsort(ar_tmap)] + p_tmap = p_tmap[np.argsort(ar_tmap)] + ar_exp = ar_exp[np.argsort(ar_exp)] + p_exp = p_exp[np.argsort(p_exp)] + + lo = max(ar_exp.min(), ar_tmap.min()) + hi = min(ar_exp.max(), ar_tmap.max()) + + mask = (ar_exp >= lo) & (ar_exp <= hi) + ar_exp2 = ar_exp[mask] + p_exp2 = p_exp[mask] + + p_interp = np.interp(ar_exp2, ar_tmap, p_tmap) + return np.mean(np.abs((p_interp - p_exp2) / p_exp2)) * 100 + + +def load_high_prediction_points(csv_folder): points = [] - for filename in PREDICTION_FILES: + for filename in HIGH_PREDICTION_FILES: dataframe = pd.read_csv(os.path.join(csv_folder, filename)) temperature = dataframe["temperature"].iat[-1] pressure = dataframe["pressure_H2_enclosure_1_at_interface"].iat[-1] @@ -55,9 +178,127 @@ def load_prediction_points(csv_folder): return points -def compute_prediction_rmspe(csv_folder): - points = load_prediction_points(csv_folder) +""" +def load_low_prediction_points(csv_folder): + points = [] + for filename in LOW_PREDICTION_FILES: + dataframe = pd.read_csv(os.path.join(csv_folder, filename)) + T = dataframe["temperature"].iat[-1] + P = dataframe["pressure_H2_enclosure_1_at_interface"].iat[-1] + xH = dataframe["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] + prediction = dataframe["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] + reference = atom_ratio_eq_lower_func(temperature, pressure) + xH_model_low = atom_ratio_eq_lower_func(T, P) + points.append( + { + "file": filename, + "T": T, + "P": P, + "xH": xH, + "xH_model": xH_model_low, + "error_pct": abs(xH - xH_model_low) / xH_model_low * 100, + } + ) + + return points +""" + + +def load_low_prediction_points(csv_folder): + points = [] + for filename in LOW_PREDICTION_FILES: + dataframe = pd.read_csv(os.path.join(csv_folder, filename)) + temperature = dataframe["temperature"].iat[-1] + pressure = dataframe["pressure_H2_enclosure_1_at_interface"].iat[-1] + prediction = dataframe["atomic_fraction_H_enclosure_2_at_interface"].iat[-1] + reference = atom_ratio_eq_lower_func(temperature, pressure) + points.append( + { + "filename": filename, + "temperature": temperature, + "pressure": pressure, + "prediction": prediction, + "reference": reference, + } + ) + + return points + + +def high_compute_prediction_rmspe(csv_folder): + points = load_high_prediction_points(csv_folder) predictions = np.array([point["prediction"] for point in points]) references = np.array([point["reference"] for point in points]) rmse = np.sqrt(np.mean((predictions - references) ** 2)) return rmse * 100.0 / np.mean(references) + + +def low_compute_prediction_rmspe(csv_folder): + points = load_low_prediction_points(csv_folder) + predictions = np.array([point["prediction"] for point in points]) + references = np.array([point["reference"] for point in points]) + rmse = np.sqrt(np.mean((predictions - references) ** 2)) + return rmse * 100.0 / np.mean(references) + + +def compute_fit_rmse( + temperature, pressures, atom_ratios, tolerance=TOLERANCE, ar_high_min=1.0 +): + """ + RMSE between the analytical low/high branch fits and experimental data at + a given temperature, each restricted to that branch's valid domain (same + masks used when deciding which fit-line segments are plotted). + Returns (rmse_low, rmse_high); either is np.nan if no points qualify. + """ + temperature = float(temperature) + pressures = np.asarray(pressures, dtype=float) + atom_ratios = np.asarray(atom_ratios, dtype=float) + + p0_T = float(p0_lim_func(temperature)) + ar_low_max = ar_max_low_p(temperature) + + pred_low = atom_ratio_eq_lower_func(temperature, pressures) + pred_high = atom_ratio_eq_upper_func(temperature, pressures) + + mask_low = ( + np.isfinite(pred_low) + & ((pressures / p0_T) < tolerance) + & (pred_low <= ar_low_max) + ) + mask_high = ( + np.isfinite(pred_high) + & ((pressures / p0_T) > tolerance) + & (pred_high >= ar_high_min) + ) + + rmse_low = ( + float(np.sqrt(np.mean((atom_ratios[mask_low] - pred_low[mask_low]) ** 2))) + if np.any(mask_low) + else np.nan + ) + rmse_high = ( + float(np.sqrt(np.mean((atom_ratios[mask_high] - pred_high[mask_high]) ** 2))) + if np.any(mask_high) + else np.nan + ) + + return rmse_low, rmse_high + + +def compute_all_fit_rmse(list_expData, temperature_list): + """ + Compute per-temperature fit RMSE (low & high branch) across all + experimental datasets. Returns (RMSE_values_low, RMSE_values_high) dicts + keyed by temperature, containing only temperatures with valid points. + """ + RMSE_values_low = {} + RMSE_values_high = {} + for expData, temperature in zip(list_expData, temperature_list): + pressures = expData["Partial Pressure (Pa)"].to_numpy(dtype=float) + atom_ratios = expData["Atom Ratio (-)"].to_numpy(dtype=float) + rmse_low, rmse_high = compute_fit_rmse(temperature, pressures, atom_ratios) + if np.isfinite(rmse_low): + RMSE_values_low[temperature] = rmse_low + if np.isfinite(rmse_high): + RMSE_values_high[temperature] = rmse_high + return RMSE_values_low, RMSE_values_high From e3518e02db576012536b821a4113b28ffa8ffc44 Mon Sep 17 00:00:00 2001 From: Anthony-Bowers08 Date: Mon, 3 Aug 2026 09:28:33 -0600 Subject: [PATCH 24/34] Apply suggestions from code review Co-authored-by: Pierre-Clement Simon --- .../interfacekernels/ADMatInterfaceReactionYHxPCT.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index 9ca164561..7ec139e9d 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -4,16 +4,16 @@ ## Description -The composition of metal hydrides like yttrium hydride ($YH_{x}$) is described by pressure-composition-temperature (PCT) data. +The composition of metal hydrides like yttrium hydride (YH$_{x}$) is described by pressure-composition-temperature (PCT) data. In TMAP8, the PCT curve can be imposed by an interface kernel that then dictates the material composition. -Hence, the `ADMatInterfaceReactionYHxPCT` interface kernel imposes the surface concentration of H in $YH_{x}$ based on the input pressure (Pa) and temperature (K). `ADMatInterfaceReactionYHxPCT` is related to [ADMatInterfaceReaction.md], but includes the $YH_{x}$ PCT curves. +Hence, the `ADMatInterfaceReactionYHxPCT` interface kernel imposes the surface concentration of H in YH$_{x}$ based on the input pressure (Pa) and temperature (K). `ADMatInterfaceReactionYHxPCT` is related to [ADMatInterfaceReaction.md], but includes the YH$_{x}$ PCT curves. At the interface between a solid (main) and a gas (neighbor), it imposes: \begin{equation} \label{eq:test_interfacereactionYHxPCT} \frac{d C_s}{dt} = 0 = K_b f_{at}(T,P) \rho - K_f C_s, \end{equation} where $C_s$ is the surface H concentration in mol/m$^3$, $K_b$ and $K_f$ are the backward and forward surface reaction rate in 1/s, respectively, -$f_{at}(T,P)$ is the composition in atomic fraction of H in $YH_{x}$ given a gas temperature $T$ and gas pressure $P$, +$f_{at}(T,P)$ is the composition in atomic fraction of H in YH$_{x}$ given a gas temperature $T$ and gas pressure $P$, and $\rho$ is the yttrium molar density in mol/m$^3$. [YHx_PCT_fit_2D] shows the data used in this interface kernel along with TMAP8 simulation results and analytical fits. The experimental data originates from [!cite](Lundin_1962). @@ -23,7 +23,7 @@ and $\rho$ is the yttrium molar density in mol/m$^3$. image_name=YHx_PCT_fit_2D.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto id=YHx_PCT_fit_2D - caption=PCT data for $YH_{x}$ sampled from [!cite](Lundin_1962) with TMAP8 simulation results and analytical fits. + caption=PCT data for YH$_{x}$ sampled from [!cite](Lundin_1962) with TMAP8 simulation results and analytical fits. To incorporate the entire PCT curve in TMAP8, the curve was divided into three regions: the low-pressure (LP) region, the plateau region (PR), and the high-pressure (HP) region. The fitting procedures and the modeling approach for each region are described below. From 0805b48b862506efccbf0b289d348eaeb09df584 Mon Sep 17 00:00:00 2001 From: Bowers Date: Mon, 3 Aug 2026 11:32:14 -0600 Subject: [PATCH 25/34] Modifications to formatting and variable naming for YHx --- ...temperatures_experimental_vs_TMAP8_YHx.png | Bin 851624 -> 0 bytes .../ADMatInterfaceReactionYHxPCT.h | 3 + .../ADMatInterfaceReactionYHxPCT.C | 21 +- test/tests/yttrium_hydrogen_system/YHx_PCT.i | 22 +- .../comparison_YHx_PCT.py | 54 +- .../gold/YHx_PCT_Low_to_High_1173K.csv | 291 ++++----- .../gold/YHx_PCT_Low_to_High_1223K.csv | 291 ++++----- .../gold/YHx_PCT_Low_to_High_1273K.csv | 291 ++++----- .../gold/YHx_PCT_Low_to_High_1323K.csv | 291 ++++----- .../gold/YHx_PCT_Low_to_High_1373K.csv | 292 ++++----- .../gold/YHx_PCT_Low_to_High_1423K.csv | 291 ++++----- .../gold/YHx_PCT_Low_to_High_1473K.csv | 291 ++++----- .../gold/YHx_PCT_Low_to_High_1523K.csv | 291 ++++----- .../gold/YHx_PCT_Low_to_High_1573K.csv | 291 ++++----- .../gold/YHx_PCT_T1173_P1e3_out.csv | 300 ++++----- .../gold/YHx_PCT_T1173_P1e4_out.csv | 317 +++++----- .../gold/YHx_PCT_T1173_P5e4_out.csv | 351 +++++------ .../gold/YHx_PCT_T1273_P1e3_out.csv | 385 +++++------- .../gold/YHx_PCT_T1273_P3e2_out.csv | 584 ++++++++++++------ .../gold/YHx_PCT_T1273_P3e3_out.csv | 397 ++++++------ .../gold/YHx_PCT_T1473_P3e3_out.csv | 400 ++++++------ .../gold/YHx_PCT_T1573_P5e3_out.csv | 571 +++++++++++------ .../gold/YHx_PCT_T1573_P6e2_out.csv | 400 ++++++------ .../gold/YHx_PCT_out.csv | 424 ++++++------- .../gold/YHx_PCT_out.e | Bin 342768 -> 286084 bytes test/tests/yttrium_hydrogen_system/tests | 67 +- 26 files changed, 3660 insertions(+), 3256 deletions(-) delete mode 100644 doc/content/source/interfacekernels/figures/PCT_all_temperatures_experimental_vs_TMAP8_YHx.png diff --git a/doc/content/source/interfacekernels/figures/PCT_all_temperatures_experimental_vs_TMAP8_YHx.png b/doc/content/source/interfacekernels/figures/PCT_all_temperatures_experimental_vs_TMAP8_YHx.png deleted file mode 100644 index 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zG;R<(bfb1b#}tp~M8MVdJb+f=Z!(<#QcTXjUB*=!}VAh=_@=+#u@F8bv_QF`nCu&EfjYE)?}bdesGyDMYz@yY=%TF z_cRkwz%Lc)wgORIeRL4)L7h$S_SY7^JH|d`CIj+_c5ng?i84zG&)BhAm*qFSb#@LT z)L|v~sncWu`bN|HLpo z{4qMFkQ@%xDN^|bE5%jet0caN?BPMcV(a_KK4cfzlO^c-eGm2~khB+}Es diff --git a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h index 93cdfcf29..25149ed5d 100644 --- a/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h +++ b/include/interfacekernels/ADMatInterfaceReactionYHxPCT.h @@ -44,4 +44,7 @@ class ADMatInterfaceReactionYHxPCT : public ADInterfaceKernel /// Backward reaction rate coefficient const ADMaterialProperty & _kb; + + /// Flag to silence correlation out of bound warnings + const bool _silence_warnings; }; diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 38de42ecb..04d9c6949 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -29,6 +29,8 @@ ADMatInterfaceReactionYHxPCT::validParams() "forward_rate", "kf", "Forward reaction rate coefficient (1/s)."); params.addParam( "backward_rate", "kb", "Backward reaction rate coefficient (1/s)."); + params.addParam( + "silence_warnings", false, "Whether to silence correlation out of bound warnings"); return params; } @@ -37,7 +39,8 @@ ADMatInterfaceReactionYHxPCT::ADMatInterfaceReactionYHxPCT(const InputParameters _neighbor_temperature(this->template coupledGenericValue("neighbor_temperature")), _density(getADMaterialProperty("density")), _kf(getADMaterialProperty("forward_rate")), - _kb(getNeighborADMaterialProperty("backward_rate")) + _kb(getNeighborADMaterialProperty("backward_rate")), + _silence_warnings(getParam("silence_warnings")) { } @@ -74,14 +77,15 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) 2.55e-3 * _neighbor_temperature[_qp] - 5.6e-01; // return warning if the PCT curves is used out of bounds (pressure in Pa) - if (((neighbor_pressure < 1e2) || (neighbor_pressure > 2.e5))) + + // return warning if the PCT curves is used out of bounds (pressure in Pa) + if (!_silence_warnings && ((neighbor_pressure < 1.e2) || (neighbor_pressure > 1.e6))) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", neighbor_pressure, "Pa and temperature ", _neighbor_temperature[_qp], "K are outside the bounds of the atomic fraction correlation. See " "documentation for YHxPCT material.")); - // Calculate the atomic fraction based on the PCT curve if (neighbor_pressure / limit_pressure > 1.15) { @@ -95,11 +99,12 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) else if (neighbor_pressure / limit_pressure < 1.05) { // Low pressure region - atomic_fraction = Ar_Max_LP_fit - - 10 * pow(1.e-03 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + - (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * - log(max(limit_pressure - neighbor_pressure, 1.e-10))), - -1); + atomic_fraction = + Ar_Max_LP_fit - + 10 * pow(1.e-03 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + + (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * + log(max(limit_pressure - neighbor_pressure, 1.e-10))), + -1); } else { diff --git a/test/tests/yttrium_hydrogen_system/YHx_PCT.i b/test/tests/yttrium_hydrogen_system/YHx_PCT.i index ff19f72a7..77e1e3b0f 100644 --- a/test/tests/yttrium_hydrogen_system/YHx_PCT.i +++ b/test/tests/yttrium_hydrogen_system/YHx_PCT.i @@ -4,9 +4,9 @@ N_a = '${units 6.02214076e23 1/mol}' # Avogadro's number from PhysicalConstants. boltzmann_constant = '${units 1.380649e-23 J/K}' # Boltzmann constant from PhysicalConstants.h # Simulation conditions and material properties -temperature = '${units 1173.15 K}' +temperature = '${units 1573.15 K}' density_Y = '${units 48605 mol/m^3}' -initial_pressure_H2_enclosure_1 = '${units 1e4 Pa}' +initial_pressure_H2_enclosure_1 = '${units 6e2 Pa}' initial_concentration_H_enclosure_1 = '${units ${fparse 2*initial_pressure_H2_enclosure_1 / (R*temperature)} mol/m^3}' @@ -15,22 +15,23 @@ initial_atomic_fraction = '${fparse (2.156 - 2.556e-03 * temperature + 1.01e-06 initial_concentration_H_enclosure_2 = '${units ${fparse initial_atomic_fraction*density_Y} mol/m^3}' # diffusivity from Majer et al., Journal of Alloys and Compounds 330-332 (2002) 438-442. -diffusivity_Do = '${units 1 m^2/s}' +diffusivity_Do = '${units 1.e-8 m^2/s}' diffusivity_Ea = '${units 0.38 eV -> J}' -diffusivity_ratio_gas_YHx = '${fparse initial_concentration_H_enclosure_2 / initial_concentration_H_enclosure_1 * 100}' # this ratio is large and helps InterfaceDiffusion due to the ratio of concentrations +diffusivity_ratio_gas_YHx = '${fparse initial_concentration_H_enclosure_2 / initial_concentration_H_enclosure_1 * 10}' # this ratio is large and helps InterfaceDiffusion due to the ratio of concentrations # Surface reaction rate from P. W. Fisher, M. Tanase, Journal of Nuclear Materials 122-123 (1984) 1536-1540 reaction_rate_0 = '${units 4.95e5 1/s}' reaction_rate_Ea = '${units 1.52 eV -> J}' # Domain size and mesh parameters domain_length = '${units 1 m}' -num_nodes = 10 +num_nodes = 8 # time simulation_time = '${units 1e9 s}' dt_max = '${fparse simulation_time/100}' -dt_init = '${units 1e-3 s}' +dt_init = '${units 1e-4 s}' +tau_constant_BC = '${fparse dt_init*2e-2}' # the smaller, the faster the up-ramp for the pressure BC # convergence parameters @@ -118,7 +119,7 @@ output_file_base = 'YHx_PCT_out' [Functions] [function_BC_concentration_H_enclosure_1] type = ParsedFunction - expression = 'exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}' + expression = 'exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}' [] [] @@ -307,13 +308,14 @@ output_file_base = 'YHx_PCT_out' [] [Executioner] - type = Transient + type = Transient end_time = ${simulation_time} dtmax = ${dt_max} nl_max_its = 16 l_max_its = 30 - nl_rel_tol = 1e-4 - nl_abs_tol = 4e-9 + nl_rel_tol = 1e-7 + nl_abs_tol = 4e-12 + num_steps=200 scheme = 'bdf2' solve_type = 'Newton' petsc_options_iname = '-pc_type -pc_factor_mat_solver_type -snes_type' diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index 6fdea0c6c..36821cc75 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -160,7 +160,7 @@ def calculate_derivative(expData, x_col, y_col): # ============================================================================ # # Colors -TEMP_COLOR_MAP = { +TEMPURATE_COLOR_MAP = { 1173: "#1f77b4", 1273: "#ff7f0e", 1373: "#2ca02c", @@ -169,10 +169,10 @@ def calculate_derivative(expData, x_col, y_col): } -def color_for_T(T, idx): - Ti = int(T) - if Ti in TEMP_COLOR_MAP: - return TEMP_COLOR_MAP[Ti] +def color_for_Temperature(Temperature, idx): + Temperature_i = int(Temperature) + if Temperature_i in TEMPURATE_COLOR_MAP: + return TEMPURATE_COLOR_MAP[Temperature_i] palette = plt.cm.tab20 return palette(idx % 20) @@ -285,10 +285,10 @@ def color_for_T(T, idx): expData = list_expData[i] pressures = expData["Partial Pressure (Pa)"].to_numpy(dtype=float) atom_ratios = expData["Atom Ratio (-)"].to_numpy(dtype=float) - color_T = color_for_T(temperature, i) + color_Temperature = color_for_Temperature(temperature, i) # Plot the data points - sc = plt.scatter(atom_ratios, pressures, color=color_T, s=16) + sc = plt.scatter(atom_ratios, pressures, color=color_Temperature, s=16) high_data_handles.append(sc) high_data_labels.append(f"{temperature} K Data") @@ -322,7 +322,7 @@ def color_for_T(T, idx): (ln_lo,) = plt.plot( AR_low_line[mask_low_use], P_line[mask_low_use], - color=color_T, + color=color_Temperature, linestyle="--", linewidth=1.8, ) @@ -338,7 +338,7 @@ def color_for_T(T, idx): (ln_hi,) = plt.plot( AR_high_line[mask_high_use], P_line[mask_high_use], - color=color_T, + color=color_Temperature, linestyle="-", linewidth=1.8, ) @@ -376,7 +376,7 @@ def color_for_T(T, idx): (ln_sweep,) = plt.plot( ar_tmap[order_sweep], p_tmap[order_sweep], - color=color_T, + color=color_Temperature, linestyle=":", linewidth=2.0, ) @@ -469,11 +469,11 @@ def pad_column(handles, labels, n): fig = plt.figure(figsize=(10, 6)) for i, expData in enumerate(list_expData): T = expData["Temperature (K)"].iloc[0] - color_T = color_for_T(T, i) + color_T = color_for_Temperature(T, i) x = expData["Atom Ratio (-)"].values y = expData["Partial Pressure (Pa)"].values - plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) - plt.plot(x, y, color=color_T) + plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_Temperature) + plt.plot(x, y, color=color_Temperature) plt.yscale("log") plt.xlabel("Atom Ratio (-)") @@ -489,29 +489,31 @@ def pad_column(handles, labels, n): fig = plt.figure(figsize=(10, 6)) ax = plt.gca() -ar_max_x, ar_max_y, temp_order = [], [], [] +ar_max_x, ar_max_y, temperature_order = [], [], [] ar_min_x, ar_min_y = [], [] -temp_handles, temp_labels = [], [] +temperature_handles, temperature_labels = [], [] for i, expData in enumerate(list_expData): T = float(expData["Temperature (K)"].iloc[0]) - color_T = color_for_T(T, i) + color_T = color_for_Temperature(T, i) x = expData["Atom Ratio (-)"].values.astype(float) y = expData["Partial Pressure (Pa)"].values.astype(float) - (ln_temp,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") - temp_handles.append(ln_temp) - temp_labels.append(f"{int(T)} K") + (ln_temperature,) = ax.plot( + x, y, color=color_Temperature, linewidth=1.8, label=f"{int(T)} K" + ) + temperature_handles.append(ln_temperature) + temperature_labels.append(f"{int(T)} K") p0_T = float(p0_lim_func(T)) ar_max_x.append(ar_max_low_p(T)) ar_max_y.append(p0_T) ar_min_x.append(ar_min_high_p(T)) ar_min_y.append(p0_T) - temp_order.append(T) + temperature_order.append(T) -order = np.argsort(np.array(temp_order)) +order = np.argsort(np.array(temperature_order)) ar_max_x = np.array(ar_max_x)[order] ar_max_y = np.array(ar_max_y)[order] ar_min_x = np.array(ar_min_x)[order] @@ -539,11 +541,11 @@ def pad_column(handles, labels, n): ax.set_ylabel("Partial Pressure (Pa)") ax.grid(True, which="both", linestyle=":", alpha=0.6) -ncols_temp = min(len(temp_handles), 5) +ncols_temperature = min(len(temperature_handles), 5) fig.legend( - temp_handles, - temp_labels, - ncols=ncols_temp, + temperature_handles, + temperature_labels, + ncols=ncols_temperature, loc="upper center", bbox_to_anchor=(0.5, 1.06), fontsize=9, @@ -586,7 +588,7 @@ def pad_column(handles, labels, n): for i, expData in enumerate(list_expData): T = float(expData["Temperature (K)"].iloc[0]) - color_T = color_for_T(T, i) + color_T = color_for_Temperature(T, i) AR = expData["Atom Ratio (-)"].values.astype(float) P = expData["Partial Pressure (Pa)"].values.astype(float) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv index a735d9357..8cc37bef2 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv @@ -1,141 +1,154 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.44201298797294,0.020504173386647,10742.020640212,0.041008346773294,21484.041280425,0.00027977845800194,10742.041144386,200,200,1173.15 -0.001,0.44201187467561,0.02053826606227,10742.019056447,0.041076693838513,21483.987168608,0.00028024510713462,10742.039594713,200.33254377029,200.33333245837,1173.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1523K.csv @@ -1,141 +1,154 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.10941762609486,0.015792581826179,2659.1218581703,0.031585163652359,5318.2437163406,0.00043311080024908,2659.1376507521,200,200,1523.15 -0.001,0.10941794180518,0.015818745467955,2659.122315604,0.031637426054692,5318.2590614408,0.00043382682131464,2659.1381343494,200.33134090503,200.33093007153,1523.15 -0.0022,0.10942170604592,0.01584983655901,2659.127748699,0.03169874668194,5318.442022362,0.0004346602011197,2659.1435985355,200.72508388382,200.71921761009,1523.15 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@@ -1,152 +1,152 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,1.55,0.10252086693324,37668.875,0.20504173386647,75337.75,0.00074702638750261,37668.977520867,1000,1000,1173.15 -10,1.5332751532552,0.1004949931283,37363.418865483,0.20099833698586,74524.838823968,0.00073627819922609,37363.519360476,980.2394003725,980.28012734596,1173.15 -21,1.5362494639884,0.10154792990462,37316.151813325,0.20309349469877,74669.405197155,0.00074323245654498,37316.253361255,990.50986342855,990.49832865257,1173.15 -33.1,1.537576052649,0.10190245040235,37343.787007728,0.20380325516362,74733.884039006,0.0007455080535667,37343.888910178,993.96789600611,993.95987012255,1173.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv index 26781895a..6c563f8ef 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv @@ -1,202 +1,202 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.35,0.24492893807703,8505.875,0.48985787615406,17011.75,0.0037557406896147,8506.1199289381,3000,3000,1473.15 -0.001,0.33890752199271,0.24595435693079,8489.8499411171,0.50365985872782,16472.600106456,0.0039242463371352,8490.095895474,3012.5597921806,3084.5264509093,1473.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv @@ -1,186 +1,389 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.35,0.38226601100571,8505.875,0.76453202201142,17011.75,0.0058616675639173,8506.257266011,5000,5000,1573.15 -1,0.25047343101153,0.37567129456744,7346.1499765883,0.75329190068247,12174.261114315,0.0068271900382129,7346.5256478828,4913.7417891155,4926.4901861182,1573.15 -2.2,0.25086142385401,0.37903519421664,6700.7150970822,0.75852755395164,12193.119506424,0.0068693231351292,6701.0941322764,4957.7412496003,4960.7310885162,1573.15 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z{^%J!^YvVG8*u%67?|hP=ovk8^?b3*qLNo&(S`dgkgmqitQl_483+p4X#i^vu_@^Ju{JGkV@=vrYJKd*yyVrQ$%( zh9%RS8{DcXCg0cc-*t7jbxqN Date: Wed, 26 Aug 2026 10:37:10 -0600 Subject: [PATCH 26/34] Fixing test cases, plotting formatting, and documentation formatting. --- .../ADMatInterfaceReactionYHxPCT.md | 21 +- .../ADMatInterfaceReactionYHxPCT.C | 21 +- .../comparison_YHx_PCT.py | 59 +- .../gold/YHx_PCT_T1273_P3e2_out.csv | 744 +++++++++--------- .../gold/YHx_PCT_T1273_P3e3_out.csv | 65 +- .../gold/YHx_PCT_T1473_P3e3_out.csv | 238 +++--- .../gold/YHx_PCT_T1573_P5e3_out.csv | 670 ++++++++-------- 7 files changed, 902 insertions(+), 916 deletions(-) diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index 7ec139e9d..90f410321 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -29,7 +29,7 @@ and $\rho$ is the yttrium molar density in mol/m$^3$. To incorporate the entire PCT curve in TMAP8, the curve was divided into three regions: the low-pressure (LP) region, the plateau region (PR), and the high-pressure (HP) region. The fitting procedures and the modeling approach for each region are described below. \begin{equation}\label{eq:atomic_fraction_HP} -f_{at,LP}(T,P) = f_{max,LP}(T)-10\left[1 \times 10^{-3}+\exp(-50.0 + 5.73 \times 10^{-2} T + ( 8.30 \times 10^{-1} - 2.69 \times 10^{-3} T) (\log\left(P_{lim}(T) - P \right)))\right]^{-1}, +f_{at,LP}(T,P) = f_{at,max,LP}(T)-10\left[1 \times 10^{-3}+\exp(-50.0 + 5.73 \times 10^{-2} T + ( 8.30 \times 10^{-1} - 2.69 \times 10^{-3} T) (\log\left(P_{lim}(T) - P \right)))\right]^{-1}, \end{equation} \begin{equation}\label{eq:atomic_fraction_PR} @@ -39,17 +39,17 @@ f_{at,PR}(T,P) = 1.33 - 2.18 \times 10^{-4}, T \end{equation} and \begin{equation}\label{eq:atomic_fraction_LP} -f_{at,HP}(T,P) = 2.00-1.0015\left[f_{min,HP}(T)+\exp(24.89 - 2.53 \times 10^{-2} T + ( -3.98 \times 10^{-1} + 1.00 \times 10^{-3} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1} +f_{at,HP}(T,P) = 2.00-1.0015\left[f_{at,min,HP}(T)+\exp(24.89 - 2.53 \times 10^{-2} T + ( -3.98 \times 10^{-1} + 1.00 \times 10^{-3} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1} \end{equation} where $\gamma$ is a tolerance factor set to 1.15. While ${f_{max,LP}(T)}$ and ${f_{min,HP}(T)}$ represents maximum and miniumum atomic ratio per temperature in the low pressure and high high region, respectively. These formulas are expressed as: \begin{equation}\label{eq:atomic_fraction_LP_Max} -f_{\text{Max},LP}(T)=1.01\times10^{-6}T^{2}-2.56\times10^{-3}T+2.16 +f_{at,max,LP}(T)=1.01\times10^{-6}T^{2}-2.56\times10^{-3}T+2.16 \end{equation} and \begin{equation}\label{eq:atomic_fraction_HP_Min} -f_{\text{Min},HP}(T)=-1.01\times10^{-6}T^{2}+2.55\times10^{-3}T-5.61\times10^{-1}. +f_{at,min,HP}(T)=-1.01\times10^{-6}T^{2}+2.55\times10^{-3}T-5.61\times10^{-1}. \end{equation} The plateau ($P_{lim}$) representing phase transition is captured as [!citep](Matthews2021SWIFT): @@ -69,17 +69,17 @@ These fits are applied within the following conditional statement for entire PCT \begin{equation} \text{If} \left (\frac{P}{P_{\text{lim}}}\right) > 1.15: -\quad f_{HP}(T,P) +\quad f_{at,HP}(T,P) \end{equation} \begin{equation} \text{Else-if} \left (\frac{P}{P_{\text{lim}}}\right) <1.05: -\quad f_{LP}(T,P) +\quad f_{at,LP}(T,P) \end{equation} \begin{equation} \text{Else: } -\quad f_{PR}(T,P). +\quad f_{at,PR}(T,P). \end{equation} The validity of this present fit is between: @@ -88,7 +88,7 @@ The validity of this present fit is between: \end{equation} -The ${f_{max,LP}(T)}$ and ${f_{min,HP}(T)}$ are quadratic fits that were verified by plotting the fit against the PCT data shown in the figure below. Evidently,the ${f_{min,HP}(T)}$ suffer slight losses due to non-symmetry of plateau region. Nonetheless, the fits are suitable for modelling purposes. +The ${f_{at,max,LP}(T)}$ and ${f_{at,min,HP}(T)}$ are quadratic fits that were verified by plotting the fit against the PCT data shown in the figure below. Evidently,the ${f_{at,min,HP}(T)}$ suffer slight losses due to non-symmetry of plateau region. Nonetheless, the fits are suitable for modelling purposes. !media comparison_YHx_PCT.py image_name=YHx_PCT_Plateau_EndPoints_comparison.png @@ -112,7 +112,7 @@ The results of the high pressure test for ($T$, $P$) = (1173.15 K, $1 \times 10^ and the results for the the low pressure test for ($T$, $P$) =(1273.15 K, $3 \times 10^{2}$ Pa), (1473.15 K, $3 \times 10^{3}$ Pa), (1573.15 K, $6 \times 10^{2}$ Pa) and (1573.15 K, $6 \times 10^{2}$ Pa) -The [YHx_PCT_fit_2D] shows the indepedent low pressure and high pressure testing against the experimental data.As seen in the results, there are minor deviations, potentially due to rounding errors in the atomic‑fraction expression. Nonetheless, the errors remain below 1%, indicating that the fits are suitable for PCT modeling. +The [YHx_PCT_fit_2D] figure compares the analytical fits, the independent low‑pressure model, and the independent high‑pressure model against the experimental data. Overall, the analytical fits show reasonable agreement with the measurements, yielding average root‑mean‑square errors of 0.19 for the low‑pressure region and 0.04 for the high‑pressure region. The low‑pressure fit, however, exhibits noticeable deviations near the tail ends of the dataset. This behavior is likely influenced by clusters of data points at higher temperatures, which can lead to poorer fitting performance. In contrast, the independent low‑ and high‑pressure TMAP8 simulations align well with the analytical trends, demonstrating consistency between the analytical approach and the model-based predictions. ### Overall PCT testing @@ -134,8 +134,7 @@ The testing conditions include (1523.15 K, $2 \times 10^{2}$ Pa), and (1573.15 K, $2 \times 10^{2}$ Pa). -The [YHx_PCT_fit_2D] shows the PCT fit against the experimental data. Evidently, the fit exhibits moderate error, but the deviations remain within an acceptable range for modeling purposes. -s. +The [YHx_PCT_fit_2D] shows the PCT fit against the experimental data. Evidently, the fit exhibits moderate error with an averaged value of 15%, but the deviations remain within an acceptable range for modeling purposes. ## Example Input File Syntax diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 04d9c6949..44e199a17 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -63,20 +63,19 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) PhysicalConstants::ideal_gas_constant * _neighbor_temperature[_qp] * _neighbor_value[_qp] / 2; // Calculate the value of the pressures for the phase transition plateau (pressure in Pa) - auto limit_pressure = exp(-26.1 + 3.88e-2 * _neighbor_temperature[_qp] - + auto Plim = exp(-26.1 + 3.88e-2 * _neighbor_temperature[_qp] - 9.70e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); // define atomic fraction variable ADReal atomic_fraction = 0.0; // define atomic ratio maximum fit variable for the low and high pressure region, respectively - ADReal Ar_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - + ADReal At_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - 2.56e-3 * _neighbor_temperature[_qp] + 2.16; - ADReal Ar_Min_HP_fit = -1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) + + ADReal At_Min_HP_fit = -1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) + 2.55e-3 * _neighbor_temperature[_qp] - 5.6e-01; - // return warning if the PCT curves is used out of bounds (pressure in Pa) // return warning if the PCT curves is used out of bounds (pressure in Pa) if (!_silence_warnings && ((neighbor_pressure < 1.e2) || (neighbor_pressure > 1.e6))) @@ -87,23 +86,23 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) "K are outside the bounds of the atomic fraction correlation. See " "documentation for YHxPCT material.")); // Calculate the atomic fraction based on the PCT curve - if (neighbor_pressure / limit_pressure > 1.15) + if (neighbor_pressure / Plim > 1.15) { atomic_fraction = 2. - - 1.0015 * pow(Ar_Min_HP_fit + exp(24.89 - 2.53e-02 * _neighbor_temperature[_qp] + + 1.0015 * pow(At_Min_HP_fit + exp(24.89 - 2.53e-02 * _neighbor_temperature[_qp] + (-3.98e-01 + 0.001 * _neighbor_temperature[_qp]) * - log(max(neighbor_pressure - limit_pressure, 1.e-10))), + log(max(neighbor_pressure - Plim, 1.e-10))), -1); } - else if (neighbor_pressure / limit_pressure < 1.05) + else if (neighbor_pressure / Plim < 1.05) { // Low pressure region atomic_fraction = - Ar_Max_LP_fit - + At_Max_LP_fit - 10 * pow(1.e-03 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * - log(max(limit_pressure - neighbor_pressure, 1.e-10))), + log(max(Plim - neighbor_pressure, 1.e-10))), -1); } else @@ -111,7 +110,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) // Plateau Region atomic_fraction = 1.33 - 2.18e-04 * _neighbor_temperature[_qp] + (1.06e01 - 4.35e-03 * _neighbor_temperature[_qp]) * - log(neighbor_pressure / (tolerance * limit_pressure)); + log(neighbor_pressure / (tolerance * Plim)); } // Convert to concentration diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index 36821cc75..953981164 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -276,8 +276,9 @@ def color_for_Temperature(Temperature, idx): fig = plt.figure(figsize=(12, 8)) -high_data_handles, high_data_labels = [], [] +data_handles, data_labels = [], [] fit_handles, fit_labels = [], [] +sweep_handles, sweep_labels = [], [] tmap_handles, tmap_labels = [], [] for i, temperature in enumerate(temperature_list): @@ -289,8 +290,8 @@ def color_for_Temperature(Temperature, idx): # Plot the data points sc = plt.scatter(atom_ratios, pressures, color=color_Temperature, s=16) - high_data_handles.append(sc) - high_data_labels.append(f"{temperature} K Data") + data_handles.append(sc) + data_labels.append(f"{temperature} K Data") p0_T = float(p0_lim_func(temperature)) @@ -323,7 +324,11 @@ def color_for_Temperature(Temperature, idx): AR_low_line[mask_low_use], P_line[mask_low_use], color=color_Temperature, - linestyle="--", + linestyle="-", + markevery=0.08, + markeredgecolor="black", + markersize=4.5, + marker="^", linewidth=1.8, ) fit_handles.append(ln_lo) @@ -340,6 +345,10 @@ def color_for_Temperature(Temperature, idx): P_line[mask_high_use], color=color_Temperature, linestyle="-", + markevery=0.08, + markeredgecolor="black", + markersize=4.5, + marker="o", linewidth=1.8, ) fit_handles.append(ln_hi) @@ -380,8 +389,8 @@ def color_for_Temperature(Temperature, idx): linestyle=":", linewidth=2.0, ) - tmap_handles.append(ln_sweep) - tmap_labels.append(f"{int(temperature)}.15 K TMAP8 (err={mape:.2f}%)") + sweep_handles.append(ln_sweep) + sweep_labels.append(f"TMAP8 {int(temperature)}.15 K (err={mape:.2f}%)") # plot the TMAP8 predictions (high-pressure) for point in high_prediction_points: @@ -389,7 +398,7 @@ def color_for_Temperature(Temperature, idx): h = plt.scatter(point["prediction"], point["pressure"], marker="x", color="k", s=90) tmap_handles.append(h) tmap_labels.append( - f'{point["temperature"]} K and {point["pressure"]:.2f} Pa ' + f'TMAP8 {point["temperature"]} K, {point["pressure"]:.2f} Pa ' f"(error: {error:.2f} %)" ) @@ -399,7 +408,7 @@ def color_for_Temperature(Temperature, idx): h = plt.scatter(point["prediction"], point["pressure"], marker="*", color="k", s=90) tmap_handles.append(h) tmap_labels.append( - f'{point["temperature"]} K and {point["pressure"]:.2f} Pa ' + f'TMAP8 {point["temperature"]} K, {point["pressure"]:.2f} Pa ' f"(error: {error:.2f} %)" ) @@ -408,8 +417,10 @@ def color_for_Temperature(Temperature, idx): plt.yscale("log") plt.grid(True) -# Build 3-column legend: col 1 = experimental data, col 2 = fits, col 3 = TMAP8 results -nrows = max(len(high_data_handles), len(fit_handles), len(tmap_handles), 1) +# Build 4-column legend: col 1 = experimental data, col 2 = fits, col 3 = TMAP8 sweep, col 4 = TMAP8 results +nrows = max( + len(data_handles), len(fit_handles), len(sweep_handles), len(tmap_handles), 1 +) def pad_column(handles, labels, n): @@ -419,18 +430,20 @@ def pad_column(handles, labels, n): return handles, labels -col1_handles, col1_labels = pad_column(high_data_handles, high_data_labels, nrows) +col1_handles, col1_labels = pad_column(data_handles, data_labels, nrows) col2_handles, col2_labels = pad_column(fit_handles, fit_labels, nrows) col3_handles, col3_labels = pad_column(tmap_handles, tmap_labels, nrows) +col4_handles, col4_labels = pad_column(sweep_handles, sweep_labels, nrows) + -combined_handles = col1_handles + col2_handles + col3_handles -combined_labels = col1_labels + col2_labels + col3_labels +combined_handles = col1_handles + col2_handles + col3_handles + col4_handles +combined_labels = col1_labels + col2_labels + col3_labels + col4_labels plt.subplots_adjust(bottom=0.32) plt.legend( combined_handles, combined_labels, - ncols=3, + ncols=4, loc="upper center", bbox_to_anchor=(0.5, -0.15), fontsize=8, @@ -472,8 +485,8 @@ def pad_column(handles, labels, n): color_T = color_for_Temperature(T, i) x = expData["Atom Ratio (-)"].values y = expData["Partial Pressure (Pa)"].values - plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_Temperature) - plt.plot(x, y, color=color_Temperature) + plt.scatter(x, y, s=16, label=f"{int(T)} K", color=color_T) + plt.plot(x, y, color=color_T) plt.yscale("log") plt.xlabel("Atom Ratio (-)") @@ -500,9 +513,7 @@ def pad_column(handles, labels, n): x = expData["Atom Ratio (-)"].values.astype(float) y = expData["Partial Pressure (Pa)"].values.astype(float) - (ln_temperature,) = ax.plot( - x, y, color=color_Temperature, linewidth=1.8, label=f"{int(T)} K" - ) + (ln_temperature,) = ax.plot(x, y, color=color_T, linewidth=1.8, label=f"{int(T)} K") temperature_handles.append(ln_temperature) temperature_labels.append(f"{int(T)} K") @@ -592,7 +603,13 @@ def pad_column(handles, labels, n): AR = expData["Atom Ratio (-)"].values.astype(float) P = expData["Partial Pressure (Pa)"].values.astype(float) - ax.scatter(AR, P, s=10, alpha=full_color[3], color=full_color[:3]) + ax.scatter( + AR, + P, + s=10, + color=color_T, + label=f"Data {int(T)} K)", + ) p0_T = float(p0_lim_func(T)) P_line = np.logspace( @@ -608,7 +625,7 @@ def pad_column(handles, labels, n): "-", linewidth=fit_linewidth, color=color_T, - label=f"{int(T)} K", + label=f"AR(P,{int(T)} K)", ) ax.set_yscale("log") diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 0b077f0ef..83bfe4946 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -1,7 +1,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.028340499165705,6075.625,0.056680998331411,12151.25,0.00051419400971743,6075.6533404992,300,300,1273.15 0.1,0.25000048300455,0.027474238768376,6075.6258470879,0.034190043641246,12151.273476436,0.00031016212076567,6075.6533213267,290.83015024968,180.96034640042,1273.15 -0.22,0.25000050746635,0.027469275987307,6075.6258899888,0.03418981221868,12151.274665402,0.00031016000619342,6075.6533592647,290.77761644242,180.95912153192,1273.15 +0.22,0.25000050746635,0.027469275987307,6075.6258899888,0.034189812218681,12151.274665402,0.00031016000619342,6075.6533592647,290.77761644242,180.95912153192,1273.15 0.364,0.2500005363013,0.0274454151402,6075.6259405592,0.03418991053573,12151.276066925,0.00031016088021012,6075.6533859743,290.52503605947,180.95964190234,1273.15 0.5368,0.25000057029292,0.027412803136527,6075.6260001733,0.034189925669152,12151.277719088,0.00031016099641039,6075.6534129765,290.17981980042,180.95972200019,1273.15 0.74416,0.25000061025772,0.027372873023182,6075.6260702632,0.034189943456747,12151.279661576,0.00031016113298325,6075.6534431362,289.75713726636,180.959816146,1273.15 @@ -10,7 +10,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1.64990848,0.25000077536171,0.027206597431684,6075.6263598208,0.034190016971271,12151.287686456,0.00031016169746784,6075.6535664182,287.99701733489,180.96020524213,1273.15 2.079890176,0.25000084895308,0.027133512758851,6075.6264888846,0.034190049752951,12151.291263364,0.00031016194920318,6075.6536223973,287.22337528569,180.96037874832,1273.15 2.5958682112,0.25000093370938,0.02705031164082,6075.6266375293,0.034190087518276,12151.295382944,0.00031016223922274,6075.6536878409,286.34264501827,180.96057863185,1273.15 -3.21504185344,0.25000103082086,0.026956156899263,6075.6268078425,0.034190130801523,12151.300103048,0.00031016257163494,6075.6537639994,285.34596453279,180.96080772051,1273.15 +3.21504185344,0.25000103082086,0.026956156899263,6075.6268078425,0.034190130801524,12151.300103048,0.00031016257163494,6075.6537639994,285.34596453279,180.96080772051,1273.15 3.958050224128,0.25000114150237,0.026850142198375,6075.6270019546,0.034190180148686,12151.305482722,0.00031016295063922,6075.6538520968,284.22373975897,180.96106890414,1273.15 4.8496602689536,0.25000126699252,0.026731236400862,6075.627222038,0.034190236116987,12151.311582171,0.00031016338052215,6075.6539532744,282.96505553306,180.96136513199,1273.15 5.9195923227443,0.25000140856421,0.026598210825911,6075.6274703252,0.034190299279311,12151.318463263,0.00031016386569108,6075.654068536,281.55690558299,180.96169943621,1273.15 @@ -24,379 +24,379 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 23.308359508653,0.25000303544422,0.025083031355192,6075.6303235373,0.034191026078818,12151.397537766,0.00031016944978275,6075.6554065686,265.51788529058,180.96554622541,1273.15 27.448820300496,0.25000332875926,0.024824143397447,6075.6308379527,0.034191157212132,12151.411794344,0.00031017045742686,6075.655662096,262.77741177707,180.96624028507,1273.15 32.417373250708,0.25000365524589,0.024550170118355,6075.6314105448,0.034191303191733,12151.427663226,0.00031017157917278,6075.655960715,259.87725171823,180.96701292284,1273.15 -38.379636790962,0.25000401780516,0.024267363868558,6075.632046402,0.034191465315691,12151.44528542,0.0003101728249961,6075.6563137659,256.88358973498,180.96787100913,1273.15 +38.379636790962,0.25000401780516,0.024267363868558,6075.632046402,0.034191465315691,12151.44528542,0.0003101728249961,6075.6563137659,256.88358973497,180.96787100913,1273.15 45.534353039268,0.25000441959232,0.023984056233993,6075.6327510581,0.034191644995816,12151.464814285,0.00031017420574643,6075.6567351144,253.88462031412,180.96882201633,1273.15 54.120012537234,0.25000486423852,0.023710274677903,6075.633530882,0.034191843857238,12151.486426313,0.00031017573391322,6075.6572411567,250.98648975027,180.96987454589,1273.15 64.422803934793,0.25000535638302,0.023456906169532,6075.6343940105,0.03419206397678,12151.510346997,0.00031017742545797,6075.6578509167,248.30444268869,180.97103958999,1273.15 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+1351.0999858355,0.25005003265454,0.022723129485305,6075.7127543218,0.034212053123289,12153.681837174,0.00031033103237327,6075.7354774513,240.53700697837,181.07683772569,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv index ea8f9ab73..800d16555 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv @@ -53,30 +53,30 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 5459.7628900013,1.4085688670668,0.35646780155008,34264.01424281,0.85902902515252,68463.489783781,0.0032830562356821,34264.370710612,3773.4106177788,4546.6508200675,1273.15 6551.8154680015,1.4082940641136,0.35629660837153,34263.531935086,0.85834433635805,68450.132986242,0.003280759520233,34263.888231694,3771.598442444,4543.0269135664,1273.15 7862.2785616018,1.4079652327212,0.35609200217378,34262.954717188,0.85752602439676,68434.150136416,0.0032780144966605,34263.31080919,3769.4325716537,4538.6957691686,1273.15 -9434.8342739222,1.4075719714205,0.35584765794474,34262.264279679,0.85654879247611,68415.035670896,0.0032747362576224,34262.620127337,3766.8460516251,4533.5234965407,1273.15 -11321.901128707,1.4071019720745,0.35555613724839,34261.438940038,0.85538289097114,68392.191352681,0.0032708249343608,34261.794496175,3763.7601423617,4527.3526374911,1273.15 -13586.381354448,1.4065407119364,0.35520872846563,34260.453090054,0.85399347844919,68364.911303671,0.0032661635427102,34260.808298782,3760.0826265135,4519.9987840154,1273.15 +9434.8342739222,1.4075719714205,0.35584765794474,34262.264279679,0.85654879247612,68415.035670896,0.0032747362576224,34262.620127337,3766.8460516251,4533.5234965407,1273.15 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28173.257176583,1.4029954647714,0.35303221539139,34254.219355647,0.8452888655769,68192.594565212,0.0032369540990971,34254.572387862,3737.0430209493,4473.9271914436,1273.15 -33808.0086119,1.4016577152466,0.3522189093408,34251.864112801,0.84203618117039,68127.57324956,0.0032260366226176,34252.21633171,3728.4337225121,4456.7114515894,1273.15 -40569.71033428,1.4000750966077,0.35126230889827,34249.07552133,0.83821041134221,68050.650070616,0.0032131937366181,34249.426783639,3718.3075729661,4436.4624972265,1273.15 -48683.752401136,1.3982079117815,0.35014141457252,34245.782315399,0.83372756917555,67959.895552138,0.0031981425043832,34246.132456813,3706.4422809767,4412.735804162,1273.15 -58420.602881363,1.3960121357104,0.34883383756248,34241.904962107,0.82849811040593,67853.169856206,0.0031805809371413,34242.253795945,3692.6008485899,4385.0574343897,1273.15 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301439.55878943,1.3536797154735,0.32569391407087,34165.787308552,0.73595175965081,65795.602570589,0.0028691345397621,34166.113002466,3447.6518444494,3895.2300487779,1273.15 361727.57054731,1.3459954478938,0.32188073184238,34151.555998936,0.7207009188267,65422.108744877,0.0028176873774358,34151.877879667,3407.2871824913,3814.5107181042,1273.15 434073.18465678,1.3378501392368,0.31795700442707,34136.248878884,0.70500786069196,65026.206017606,0.0027647110701894,34136.566835889,3365.7523380374,3731.450828917,1273.15 520887.92158813,1.3293925196971,0.31400686934652,34120.044698371,0.68920909097237,64615.123419879,0.0027113395445887,34120.35870524,3323.9379537093,3647.8314316692,1273.15 -625065.60590576,1.3208182753481,0.31012643101527,34103.185634764,0.67368898574506,64198.372273296,0.0026588720493171,34103.495761195,3282.8613483691,3565.6869440057,1273.15 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2239724.3694123,1.2775818099555,0.29230492387406,33989.389406202,0.60240929305849,62096.863872885,0.0024174462645112,33989.681711126,3094.2107494117,3188.4192804945,1273.15 2687669.3432947,1.2754709167118,0.29150398208357,33974.395143388,0.59920573414481,61994.263906777,0.0024065794663641,33974.68664737,3085.7323335679,3171.4635510191,1273.15 -3225203.3119537,1.2741176384068,0.29099368335443,33958.61551299,0.59716464896939,61928.487814764,0.0023996552502253,33958.906506673,3080.3305367313,3160.6605381814,1273.15 -3870244.0743444,1.2732450127604,0.29066594415439,33941.315435362,0.59585373842111,61886.073845218,0.0023952078308435,33941.606101306,3076.8612343934,3153.7221783067,1273.15 +3225203.3119537,1.2741176384068,0.29099368335443,33958.61551299,0.59716464896939,61928.487814764,0.0023996552502254,33958.906506673,3080.3305367313,3160.6605381814,1273.15 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+760883754.35958,0.28330513876731,0.24506028649597,6921.5137745089,0.49038326955741,13770.046269785,0.0041789574108211,6921.7588347954,3001.6088146215,3003.2176275748,1473.15 +770883754.35958,0.28329808257957,0.24505435144246,6919.6934337085,0.49035952935568,13769.70330378,0.0041788071415319,6919.93848806,3001.5361194118,3003.0722372307,1473.15 +780883754.35958,0.28329134513017,0.24504868457351,6917.9553458825,0.49033686189163,13769.375830052,0.0041786636602891,6918.2003945671,3001.4667090473,3002.9334165738,1473.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv index 540bff7d0..00c35c489 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv @@ -20,13 +20,13 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 0.092027699721613,0.34998643982939,0.40572295998921,8505.851218326,1.4181643782936,17011.090907907,0.010873277946358,8506.256941286,5306.8144735362,9274.721904797,1573.15 0.10700332469211,0.34998642181713,0.40574311965272,8505.8511867363,1.4181642443615,17011.090032421,0.01087327719928,8506.2569298559,5307.0781598559,9274.721028888,1573.15 0.12317699966025,0.34998640236942,0.40576465546232,8505.851152629,1.4181640997575,17011.089087165,0.010873276392678,8506.2569172845,5307.3598460243,9274.7200831853,1573.15 -0.13935067462839,0.34998638292792,0.40578602535074,8505.8511185326,1.4181639552007,17011.088142212,0.01087327558634,8506.256904558,5307.6393619609,9274.7191377909,1573.15 +0.13935067462839,0.34998638292792,0.40578602535074,8505.8511185326,1.4181639552006,17011.088142212,0.01087327558634,8506.256904558,5307.6393619609,9274.7191377909,1573.15 0.15875908459015,0.34998635960673,0.40581151696107,8505.8510776321,1.418163781797,17011.087008685,0.010873274619096,8506.2568891491,5307.972789595,9274.7180037397,1573.15 0.18204917654427,0.34998633163407,0.40584195191356,8505.8510285738,1.418163573808,17011.085649074,0.010873273458937,8506.2568705257,5308.3708756348,9274.7166435028,1573.15 0.20999728688921,0.34998629808563,0.40587831582747,8505.8509697368,1.4181633243613,17011.084018452,0.010873272067527,8506.2568480526,5308.8465118784,9274.7150121338,1573.15 -0.24353501930314,0.34998625785486,0.40592178937857,8505.8508991803,1.418163025229,17011.082063035,0.010873270398974,8506.2568209697,5309.4151414433,9274.7130558243,1573.15 +0.24353501930314,0.34998625785486,0.40592178937857,8505.8508991803,1.418163025229,17011.082063035,0.010873270398974,8506.2568209697,5309.4151414433,9274.7130558242,1573.15 0.28378029819986,0.34998620961765,0.40597378500774,8505.8508145822,1.4181626665659,17011.079718466,0.010873268398359,8506.2567883672,5310.0952389104,9274.710710186,1573.15 -0.33207463287592,0.34998615179042,0.4060359902519,8505.8507131652,1.4181622365975,17011.076907773,0.010873266000006,8506.2567491555,5310.9088770888,9274.7078982147,1573.15 +0.33207463287592,0.34998615179042,0.40603599025191,8505.8507131652,1.4181622365975,17011.076907773,0.010873266000006,8506.2567491555,5310.9088770888,9274.7078982147,1573.15 0.39002783448719,0.3499860824806,0.4061104187522,8505.8505916101,1.4181617212515,17011.073538969,0.010873263125418,8506.2567020289,5311.8823941966,9274.7045278788,1573.15 0.45957167642072,0.34998599942807,0.40619947005578,8505.8504459531,1.4181611037234,17011.069502201,0.01087325968086,8506.2566454232,5313.0471760635,9274.7004892764,1573.15 0.54302428674095,0.34998589993647,0.40630599935369,8505.8502714654,1.4181603639644,17011.064666412,0.010873255554501,8506.2565774648,5314.4405682934,9274.6956512907,1573.15 @@ -38,352 +38,322 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1.216334794693,0.3499851039853,0.4071543334117,8505.8488755313,1.4181544457589,17011.025979206,0.010873222542856,8506.2560298647,5325.5366902817,9274.6569465321,1573.15 1.3525784207216,0.34998494437019,0.40732374572458,8505.8485955993,1.4181532589591,17011.018221113,0.010873215922901,8506.255919345,5327.7525858622,9274.6491849227,1573.15 1.516070771956,0.34998475346394,0.40752608077026,8505.8482607891,1.4181518394978,17011.008942115,0.01087320800516,8506.2557868698,5330.3991073925,9274.6399017193,1573.15 -1.7122615934372,0.34998452527914,0.40776751934153,8505.8478605999,1.4181501428565,17010.997851192,0.010873198541308,8506.2556281193,5333.5570990045,9274.6288057721,1573.15 -1.9476905792147,0.34998425274495,0.40805531094893,8505.847382631,1.4181481164608,17010.984604668,0.010873187238083,8506.255437942,5337.3213835487,9274.6155532487,1573.15 +1.7122615934372,0.34998452527914,0.40776751934153,8505.8478605999,1.4181501428565,17010.997851192,0.010873198541308,8506.2556281193,5333.5570990046,9274.6288057721,1573.15 +1.9476905792147,0.34998425274495,0.40805531094893,8505.847382631,1.4181481164608,17010.984604668,0.010873187238083,8506.255437942,5337.3213835488,9274.6155532487,1573.15 2.2302053621476,0.34998392753706,0.40839792070509,8505.8468122833,1.4181456984165,17010.968797939,0.010873173750236,8506.255210204,5341.8026838252,9274.5997393643,1573.15 2.5692231016672,0.34998353989167,0.40880518083376,8505.846132433,1.4181428161264,17010.949956435,0.010873157672814,8506.2549376138,5347.1296043066,9274.5808893356,1573.15 -2.9760443890907,0.3499830784066,0.40928843993622,8505.8453230829,1.4181393848115,17010.927525953,0.010873138532914,8506.2546115228,5353.4505835271,9274.5584487128,1573.15 -3.4642299339988,0.34998252983517,0.40986070023901,8505.8443610011,1.4181353059781,17010.900862639,0.010873115781127,8506.2542217014,5360.9356892691,9274.5317733529,1573.15 -3.9914703224996,0.34998194362684,0.41046963181261,8505.8433329118,1.4181309473021,17010.872369982,0.010873091468346,8506.2538025436,5368.9004514513,9274.5032678364,1573.15 -4.5187107110005,0.3499813637617,0.41106938517054,8505.8423159469,1.4181266357919,17010.844185637,0.010873067418628,8506.2533853321,5376.7451635191,9274.4750707819,1573.15 -5.1513991772014,0.34998067607634,0.41177739522671,8505.8411098872,1.4181215226011,17010.810760691,0.010873038897077,8506.2528872825,5386.0058620352,9274.4416307778,1573.15 -5.9106253366426,0.34997986224757,0.41261082536516,8505.8396825974,1.4181154714915,17010.771204543,0.010873005143732,8506.2522934228,5396.9070422925,9274.4020568329,1573.15 -6.7305895888391,0.34997899682555,0.41349194506601,8505.8381648232,1.4181090367716,17010.729140706,0.010872969250531,8506.2516567683,5408.4319971078,9274.3599740968,1573.15 -7.4685574158159,0.34997822956711,0.41426880061172,8505.8368192076,1.4181033319363,17010.69184811,0.010872937428611,8506.2510880082,5418.5931875268,9274.3226647681,1573.15 -8.2065252427927,0.34997747295599,0.41503102667171,8505.8354922649,1.4180977062708,17010.655073026,0.010872906048257,8506.2505232916,5428.5630257814,9274.285873206,1573.15 -9.0920866351649,0.34997657857082,0.41592731844623,8505.8339236941,1.418091056212,17010.611601435,0.010872868953703,8506.2498510125,5440.2864297556,9274.2423821644,1573.15 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+967830214.38174,0.25203514117044,0.38230899609915,6132.7475500637,0.76470396224464,12250.168036589,0.0069091133457768,6133.1298590598,5000.5622405891,5001.124480259,1573.15 +977830214.38174,0.2520335732349,0.38230663410441,6132.2883404388,0.7646945142734,12250.091827082,0.006909049474169,6132.6706470729,5000.5313459415,5001.0626910143,1573.15 +987830214.38174,0.25203209135837,0.3823044017584,6131.8543365273,0.76468558489665,12250.019800473,0.006908989108196,6132.2366409291,5000.5021470858,5001.0042933508,1573.15 +997830214.38174,0.25203069087943,0.38230229203796,6131.4441729301,0.7646771460218,12249.951730195,0.0069089320579819,6131.8264752222,5000.4745521601,5000.9491035444,1573.15 +1000000000,0.25203039754966,0.38230185015853,6131.358264453,0.76467537850552,12249.937472901,0.0069089201088284,6131.7405663031,5000.4687724227,5000.9375440791,1573.15 From ee008c5db2546d6116b245b7a09159083b555188 Mon Sep 17 00:00:00 2001 From: Bowers Date: Wed, 26 Aug 2026 10:38:35 -0600 Subject: [PATCH 27/34] Appling formatting to source file --- .../ADMatInterfaceReactionYHxPCT.C | 21 ++++++++----------- 1 file changed, 9 insertions(+), 12 deletions(-) diff --git a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C index 44e199a17..bf1bfcfc6 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -64,7 +64,7 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) // Calculate the value of the pressures for the phase transition plateau (pressure in Pa) auto Plim = exp(-26.1 + 3.88e-2 * _neighbor_temperature[_qp] - - 9.70e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); + 9.70e-6 * Utility::pow<2>(_neighbor_temperature[_qp])); // define atomic fraction variable ADReal atomic_fraction = 0.0; @@ -76,7 +76,6 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) ADReal At_Min_HP_fit = -1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) + 2.55e-3 * _neighbor_temperature[_qp] - 5.6e-01; - // return warning if the PCT curves is used out of bounds (pressure in Pa) if (!_silence_warnings && ((neighbor_pressure < 1.e2) || (neighbor_pressure > 1.e6))) mooseDoOnce(mooseWarning("In YHxPCT: pressure ", @@ -89,21 +88,19 @@ ADMatInterfaceReactionYHxPCT::computeQpResidual(Moose::DGResidualType type) if (neighbor_pressure / Plim > 1.15) { atomic_fraction = - 2. - - 1.0015 * pow(At_Min_HP_fit + exp(24.89 - 2.53e-02 * _neighbor_temperature[_qp] + - (-3.98e-01 + 0.001 * _neighbor_temperature[_qp]) * - log(max(neighbor_pressure - Plim, 1.e-10))), - -1); + 2. - 1.0015 * pow(At_Min_HP_fit + exp(24.89 - 2.53e-02 * _neighbor_temperature[_qp] + + (-3.98e-01 + 0.001 * _neighbor_temperature[_qp]) * + log(max(neighbor_pressure - Plim, 1.e-10))), + -1); } else if (neighbor_pressure / Plim < 1.05) { // Low pressure region atomic_fraction = - At_Max_LP_fit - - 10 * pow(1.e-03 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + - (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * - log(max(Plim - neighbor_pressure, 1.e-10))), - -1); + At_Max_LP_fit - 10 * pow(1.e-03 + exp(-50.0 + 5.73e-2 * _neighbor_temperature[_qp] + + (0.830 - 2.69e-3 * _neighbor_temperature[_qp]) * + log(max(Plim - neighbor_pressure, 1.e-10))), + -1); } else { From b6b7a6fec1f62788acf938b9c7a2819bba7edbaa Mon Sep 17 00:00:00 2001 From: Anthony-Bowers08 Date: Wed, 26 Aug 2026 12:12:56 -0600 Subject: [PATCH 28/34] Update test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py Co-authored-by: Pierre-Clement Simon --- test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index 953981164..471f338c5 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -160,7 +160,7 @@ def calculate_derivative(expData, x_col, y_col): # ============================================================================ # # Colors -TEMPURATE_COLOR_MAP = { +TEMPERATURE_COLOR_MAP = { 1173: "#1f77b4", 1273: "#ff7f0e", 1373: "#2ca02c", From 9aebb1adf5bd48640acd83ae2e60bbd14f6ceb1c Mon Sep 17 00:00:00 2001 From: Anthony-Bowers08 Date: Wed, 26 Aug 2026 12:13:07 -0600 Subject: [PATCH 29/34] Update test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py Co-authored-by: Pierre-Clement Simon --- test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index 471f338c5..f4ac1e549 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -172,7 +172,7 @@ def calculate_derivative(expData, x_col, y_col): def color_for_Temperature(Temperature, idx): Temperature_i = int(Temperature) if Temperature_i in TEMPURATE_COLOR_MAP: - return TEMPURATE_COLOR_MAP[Temperature_i] + return TEMPERATURE_COLOR_MAP[Temperature_i] palette = plt.cm.tab20 return palette(idx % 20) From ec4b29b816eade7698ad880c94a158fd5db1c838 Mon Sep 17 00:00:00 2001 From: Bowers Date: Thu, 27 Aug 2026 12:57:58 -0600 Subject: [PATCH 30/34] Fixed documentation and updated test files --- .../ADMatInterfaceReactionYHxPCT.md | 2 +- .../comparison_YHx_PCT.py | 2 +- .../gold/YHx_PCT_T1273_P3e2_out.csv | 580 +++++++++--------- .../gold/YHx_PCT_T1273_P3e3_out.csv | 82 +-- .../gold/YHx_PCT_T1473_P3e3_out.csv | 148 ++--- .../gold/YHx_PCT_T1573_P5e3_out.csv | 506 +++++++-------- 6 files changed, 673 insertions(+), 647 deletions(-) diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index 90f410321..1bb09575a 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -117,7 +117,7 @@ The [YHx_PCT_fit_2D] figure compares the analytical fits, the independent low‑ ### Overall PCT testing -For overall PCT capabilities [/YHx_PCT_Overall.i] tests the entire PCT modelling curves in TMAP8. The model follows the same structure as [/YHx_PCT.i], but has an arbitrarily high diffusion value to acheive steady-state quickly. The model also includes a linear pressure increase to cover the entire PCT curve. +[!file](/YHx_PCT.i) also tests the entire PCT modelling curves in TMAP8. The simulation follows the same structure as before, but has an arbitrarily high diffusion value to acheive steady-state quickly. The model also includes a linear pressure increase to cover the entire PCT curve. The [YHx_PCT_fit_2D] shows the PCT fit against the experimental data. Evidently, the fit exhibits moderate error, but the deviations remain within an acceptable range for modeling purposes \begin{equation} P = P_{\text{initial}} + t \frac{P_{\text{max}} - P_{\text{initial}}}{t_{\text{end}}}. diff --git a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py index f4ac1e549..bb9e4e160 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -171,7 +171,7 @@ def calculate_derivative(expData, x_col, y_col): def color_for_Temperature(Temperature, idx): Temperature_i = int(Temperature) - if Temperature_i in TEMPURATE_COLOR_MAP: + if Temperature_i in TEMPERATURE_COLOR_MAP: return TEMPERATURE_COLOR_MAP[Temperature_i] palette = plt.cm.tab20 return palette(idx % 20) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 83bfe4946..3df1385bf 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -107,296 +107,296 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1044.1114630083,0.25003947342381,0.022721941791168,6075.6942327632,0.034207328472207,12153.168605764,0.00031029472766638,6075.716954705,240.52443457309,181.05183119146,1273.15 1054.957513827,0.25003984653558,0.022721983824562,6075.6948872132,0.034207495416543,12153.186740862,0.00031029601050515,6075.717609197,240.52487952002,181.05271479094,1273.15 1063.7428149901,0.25004014875348,0.022722017866747,6075.6954173137,0.034207630640373,12153.201430163,0.00031029704959511,6075.7181393315,240.52523987555,181.0534305008,1273.15 -1072.5281161532,0.25004045096902,0.022722051904711,6075.6959474106,0.034207765863235,12153.216119349,0.0003102980886766,6075.7186694625,240.52560018639,181.05414620553,1273.15 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+84714.694089333,0.25281275564953,0.023033117928135,6080.583428812,0.03545189270327,12287.963988345,0.00031981546543661,6080.6064619299,243.81840764478,187.639034669,1273.15 +85035.335455522,0.25282298871898,0.023034269466664,6080.6015656506,0.035456498741414,12288.461366686,0.00031985054380959,6080.6245999201,243.83059732276,187.66341341115,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv index 800d16555..293388ddb 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv @@ -18,7 +18,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 8.7442129447518,1.4099831913609,0.30461806482005,34266.495521178,0.8625648052055,68532.233016097,0.0032949155842417,34266.800139242,3224.552218071,4565.3649226261,1273.15 10.593055533702,1.4099813848436,0.30631940594861,34266.492352921,0.862560283107,68532.145210323,0.0032949004210238,34266.798672327,3242.5618634052,4565.3409881579,1273.15 12.811666640443,1.4099793521604,0.30822417166286,34266.488788015,0.86255519395672,68532.046411756,0.0032948833559568,34266.797012187,3262.7248715065,4565.31405241,1273.15 -15.473999968531,1.4099770744716,0.31035523087599,34266.484793418,0.86254949041266,68531.93570469,0.0032948642302034,34266.795148649,3285.283322584,4565.2838648115,1273.15 +15.473999968531,1.4099770744716,0.31035523087599,34266.484793418,0.86254949041266,68531.93570469,0.0032948642302034,34266.795148649,3285.2833225839,4565.2838648115,1273.15 18.668799962237,1.4099745314161,0.31273780479983,34266.48033342,0.86254312134649,68531.812099482,0.003294842872238,34266.793071225,3310.5041972401,4565.2501547516,1273.15 22.502559954685,1.4099717006935,0.31539658815513,34266.475368909,0.86253603080141,68531.67451221,0.003294819094355,34266.790765497,3338.6489028759,4565.2126260632,1273.15 27.103071945622,1.4099685576804,0.31835073230967,34266.469856699,0.86252815703159,68531.521746058,0.003294792689446,34266.788207432,3369.9201674073,4565.1709519393,1273.15 @@ -51,29 +51,29 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 3791.3492291676,1.4089900747221,0.35673055710004,34264.753381744,0.86007995833326,68483.962581869,0.0032865813551491,34265.110112301,3776.1920319143,4552.2131771802,1273.15 4549.7190750011,1.4087984109685,0.35661094151007,34264.417067076,0.85960152764956,68474.646765125,0.0032849765853675,34264.773678018,3774.9258341392,4549.6809492849,1273.15 5459.7628900013,1.4085688670668,0.35646780155008,34264.01424281,0.85902902515252,68463.489783781,0.0032830562356821,34264.370710612,3773.4106177788,4546.6508200675,1273.15 -6551.8154680015,1.4082940641136,0.35629660837153,34263.531935086,0.85834433635805,68450.132986242,0.003280759520233,34263.888231694,3771.598442444,4543.0269135664,1273.15 +6551.8154680015,1.4082940641136,0.35629660837153,34263.531935086,0.85834433635804,68450.132986242,0.003280759520233,34263.888231694,3771.598442444,4543.0269135664,1273.15 7862.2785616018,1.4079652327212,0.35609200217378,34262.954717188,0.85752602439676,68434.150136416,0.0032780144966605,34263.31080919,3769.4325716537,4538.6957691686,1273.15 -9434.8342739222,1.4075719714205,0.35584765794474,34262.264279679,0.85654879247612,68415.035670896,0.0032747362576224,34262.620127337,3766.8460516251,4533.5234965407,1273.15 -11321.901128707,1.4071019720745,0.35555613724839,34261.438940038,0.85538289097115,68392.191352681,0.0032708249343609,34261.794496175,3763.7601423617,4527.3526374911,1273.15 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+891056941.15585,1.2538011521287,0.28362203468583,30681.243947748,0.56767815529798,60941.004999217,0.0022995739303928,30681.527569783,3002.2975215875,3004.5950424804,1273.15 +900056941.15585,1.2537848450589,0.28361632951365,30675.308003114,0.56765533461273,60940.212394089,0.002299496441221,30675.591619444,3002.237129156,3004.4742576357,1273.15 +909056941.15585,1.2537689659975,0.28361077440198,30669.528172644,0.56763311416943,60939.44059231,0.0022994209901697,30669.811783419,3002.1783251988,3004.3566497392,1273.15 +919056941.15585,1.2537518103109,0.28360477302986,30663.284011084,0.5676091086846,60938.606740162,0.0022993394778403,30663.567615857,3002.1147973256,3004.2295940122,1273.15 +929056941.15585,1.2537351536956,0.28359894659235,30657.22184333,0.56758580293811,60937.797145374,0.0022992603414766,30657.505442276,3002.053121233,3004.1062418457,1273.15 +939056941.15585,1.2537189818541,0.28359329005764,30651.336435593,0.5675631768027,60937.01111302,0.0022991835127387,30651.620028883,3001.9932436562,3003.9864867104,1273.15 +949056941.15585,1.2537032807678,0.28358779849342,30645.622657445,0.56754121054915,60936.247961718,0.0022991089246386,30645.906245244,3001.9351123842,3003.870224184,1273.15 +959056941.15585,1.2536880367781,0.28358246709534,30640.075511514,0.56751988496008,60935.507027598,0.0022990365119257,30640.359093981,3001.8786765601,3003.7573525531,1273.15 +969056941.15585,1.2536732366068,0.28357729119387,30634.690140613,0.56749918135736,60934.787665276,0.0022989662111802,30634.973717904,3001.8238867545,3003.6477729585,1273.15 +979056941.15585,1.2536588673554,0.28357226625394,30629.461827358,0.56747908160067,60934.089247811,0.0022988979608086,30629.745399624,3001.770694961,3003.5413893876,1273.15 +989056941.15585,1.2536449164972,0.28356738787218,30624.38599134,0.5674595680766,60933.411166348,0.0022988317010059,30624.669558728,3001.7190545675,3003.4381086164,1273.15 +999056941.15585,1.2536313718681,0.28356265177352,30619.458185546,0.56744062368486,60932.75282965,0.0022987673737094,30619.741748198,3001.6689203201,3003.3378401368,1273.15 +1000000000,1.2536301153887,0.28356221243675,30619.001065052,0.56743886633803,60932.69175847,0.002298761406487,30619.284627264,3001.6642696952,3003.3285388884,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv index 0de97bb0b..f32db3f8a 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv @@ -56,7 +56,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 94.348342739222,0.34996608204217,0.28113195507081,8505.8155143745,0.73431748054654,17010.10141766,0.0056302854704557,8506.0966463296,3443.430865434,4497.1256947736,1473.15 113.21901128707,0.34996241200073,0.28432318688073,8505.80907767,0.73430280361108,17009.923035296,0.0056302024585468,8506.0934008569,3482.5185106299,4497.035809914,1473.15 135.86381354448,0.34995836200114,0.28762483001695,8505.8019745242,0.73428660728884,17009.726185066,0.0056301108524664,8506.0895993542,3522.9585235023,4496.9366199875,1473.15 -163.03757625338,0.34995389817153,0.29094136504749,8505.7941455086,0.73426875617954,17009.509220627,0.0056300098862498,8506.0850868736,3563.5809390068,4496.8272957723,1473.15 +163.03757625338,0.34995389817153,0.29094136504749,8505.7941455086,0.73426875617954,17009.509220627,0.0056300098862498,8506.0850868737,3563.5809390068,4496.8272957723,1473.15 195.64609150405,0.34994898250102,0.29415658449851,8505.7855239276,0.73424909834213,17009.270294462,0.0056298987003404,8506.0796805121,3602.9623956397,4496.706906747,1473.15 234.77630980486,0.34994356782997,0.29714318973201,8505.7760270303,0.73422744526222,17009.007114376,0.0056297762282722,8506.07317022,3639.5436823217,4496.5742984071,1473.15 281.73257176583,0.34993758789955,0.29977781471223,8505.7655385555,0.73420353206653,17008.716459858,0.0056296409716212,8506.0653163702,3671.8137562571,4496.427848609,1473.15 @@ -69,7 +69,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1009.51165779,0.34986369969524,0.30599849652679,8505.6359295826,0.73390809221794,17005.125123687,0.0056279698273987,8505.9419280791,3748.007470198,4494.6185084128,1473.15 1211.4149893479,0.34984417422905,0.30596173564949,8505.6016760823,0.73383003080492,17004.176088403,0.0056275282488522,8505.9076378179,3747.5572064081,4494.140442732,1473.15 1453.6989872175,0.34982075262387,0.30591953809216,8505.560585828,0.73373639883946,17003.037681283,0.0056269985758591,8505.8665053661,3747.0403517114,4493.5670194799,1473.15 -1744.439784661,0.34979265384325,0.3058822454772,8505.5112875251,0.73362407758303,17001.671940051,0.0056263631568567,8505.8171697706,3746.5835749592,4492.8791387992,1473.15 +1744.439784661,0.34979265384325,0.3058822454772,8505.5112875252,0.73362407758303,17001.671940051,0.0056263631568567,8505.8171697706,3746.5835749592,4492.8791387992,1473.15 2093.3287415933,0.3497589511165,0.30584650952643,8505.4521536485,0.7334893675522,17000.033819018,0.0056256010503903,8505.758000158,3746.1458649313,4492.0541442199,1473.15 2511.9954899119,0.34971853602979,0.30580657537518,8505.3812371888,0.73332784582529,16998.069443728,0.0056246872157571,8505.6870437642,3745.6567334523,4491.064948773,1473.15 3014.3955878943,0.34967008075784,0.30575868801592,8505.2962050179,0.73313421630403,16995.714275235,0.0056235916628194,8505.6019637059,3745.0701874978,4489.8791179595,1473.15 @@ -77,10 +77,10 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 4340.7318465678,0.34954238360585,0.30563128373885,8505.0720748299,0.73262406499421,16989.507555163,0.0056207049030473,8505.3777061136,3743.5096825031,4486.7548363995,1473.15 5208.8792158813,0.3494589757503,0.30554796864756,8504.9256487076,0.73229095344942,16985.453516343,0.0056188196871211,8505.2311966762,3742.4892017226,4484.7147862482,1473.15 6250.6560590576,0.34935906934584,0.30544821571883,8504.7502261132,0.73189205823355,16980.597565555,0.0056165619041508,8505.0556743289,3741.2673829023,4482.271862074,1473.15 -7500.7882708691,0.34923944461106,0.30532881896706,8504.5401338484,0.7314145881606,16974.783205321,0.0056138589929051,8504.8454626674,3739.8049576857,4479.3477277718,1473.15 -9000.9469250429,0.34909627253105,0.30518597511717,8504.2886188488,0.73084335211575,16967.824326372,0.0056106247261223,8504.5938048239,3738.055341846,4475.8493495319,1473.15 +7500.7882708691,0.34923944461106,0.30532881896706,8504.5401338484,0.7314145881606,16974.783205321,0.005613858992905,8504.8454626674,3739.8049576857,4479.3477277717,1473.15 +9000.9469250429,0.34909627253105,0.30518597511717,8504.2886188488,0.73084335211574,16967.824326372,0.0056106247261223,8504.593804824,3738.055341846,4475.8493495319,1473.15 10801.137310052,0.34892500797192,0.30501518184067,8503.9876558067,0.73016034692462,16959.500012475,0.0056067568405862,8504.2926709885,3735.9633888349,4471.6664718583,1473.15 -12961.365772062,0.34872026777665,0.30481111776666,8503.6277263457,0.72934429137958,16949.548615284,0.0056021343466619,8503.9325374634,3733.463920104,4466.6687638408,1473.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv index 00c35c489..b58447ca7 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv @@ -110,7 +110,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 461.61634216392,0.34980991426852,0.53561292271197,8505.5416067481,1.4168520495494,17002.510883021,0.010865956747959,8506.0772196708,7005.7617901056,9266.1393424817,1573.15 508.92017034723,0.34979917707918,0.5379177230629,8505.5227722114,1.4167722444096,17001.989001934,0.010865511471881,8506.0606899344,7035.9083409965,9265.6174209824,1573.15 565.68476416719,0.34978667264611,0.53998559044498,8505.5008372782,1.4166793067291,17001.381223964,0.010864992913806,8506.0408228686,7062.9558330902,9265.0096133446,1573.15 -633.80227675115,0.34977206772447,0.54173316708371,8505.4752171949,1.4165707610567,17000.671351748,0.010864387257396,8506.0169503619,7085.8139552932,9264.2997302443,1573.15 +633.80227675115,0.34977206772447,0.54173316708371,8505.4752171949,1.4165707610567,17000.671351748,0.010864387257396,8506.0169503619,7085.8139552932,9264.2997302444,1573.15 715.54329185189,0.34975493920393,0.54310381749875,8505.4451694952,1.4164434646739,16999.838820007,0.010863676961204,8505.9882733127,7103.7419213638,9263.4672184647,1573.15 813.63250997279,0.34973475226789,0.54408032258323,8505.4097556544,1.4162934455972,16998.857633981,0.010862839853765,8505.953835977,7116.5145071596,9262.4861014392,1573.15 931.33957171787,0.34971083975538,0.54468997094648,8505.3678048349,1.41611574968,16997.69536631,0.01086184827895,8505.9124948059,7124.4886448765,9261.3239793037,1573.15 @@ -118,242 +118,268 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 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+993588929.47853,0.25203127306986,0.38230316906515,6131.6146811354,0.7646806541277,12249.98002756,0.0069089557742255,6131.9969843045,5000.4860235853,5000.9720463761,1573.15 +1000000000,0.25203039560658,0.38230184723142,6131.3576953751,0.76467536679708,12249.937378458,0.0069089200296744,6131.7399972223,5000.4687341364,5000.9374675065,1573.15 From 33a21f6b2fdbc90d303f9cc87c6b06a501976f61 Mon Sep 17 00:00:00 2001 From: Bowers Date: Thu, 27 Aug 2026 14:33:16 -0600 Subject: [PATCH 31/34] Reuploading test files --- .../gold/YHx_PCT_T1273_P3e2_out.csv | 580 +++++++++--------- .../gold/YHx_PCT_T1273_P3e3_out.csv | 82 +-- .../gold/YHx_PCT_T1473_P3e3_out.csv | 148 ++--- .../gold/YHx_PCT_T1573_P5e3_out.csv | 506 ++++++++------- 4 files changed, 645 insertions(+), 671 deletions(-) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 3df1385bf..83bfe4946 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -107,296 +107,296 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1044.1114630083,0.25003947342381,0.022721941791168,6075.6942327632,0.034207328472207,12153.168605764,0.00031029472766638,6075.716954705,240.52443457309,181.05183119146,1273.15 1054.957513827,0.25003984653558,0.022721983824562,6075.6948872132,0.034207495416543,12153.186740862,0.00031029601050515,6075.717609197,240.52487952002,181.05271479094,1273.15 1063.7428149901,0.25004014875348,0.022722017866747,6075.6954173137,0.034207630640373,12153.201430163,0.00031029704959511,6075.7181393315,240.52523987555,181.0534305008,1273.15 -1072.5281161532,0.25004045096902,0.022722051904711,6075.6959474106,0.034207765863236,12153.216119349,0.0003102980886766,6075.7186694625,240.52560018639,181.05414620553,1273.15 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+1350.6480050063,0.25005001711025,0.022723127739101,6075.7127270557,0.034212046168031,12153.681081644,0.00031033097892926,6075.7354501834,240.53698849382,181.07680091304,1273.15 +1351.0999858355,0.25005003265454,0.022723129485305,6075.7127543218,0.034212053123289,12153.681837174,0.00031033103237327,6075.7354774513,240.53700697837,181.07683772569,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv index 293388ddb..800d16555 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv @@ -18,7 +18,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 8.7442129447518,1.4099831913609,0.30461806482005,34266.495521178,0.8625648052055,68532.233016097,0.0032949155842417,34266.800139242,3224.552218071,4565.3649226261,1273.15 10.593055533702,1.4099813848436,0.30631940594861,34266.492352921,0.862560283107,68532.145210323,0.0032949004210238,34266.798672327,3242.5618634052,4565.3409881579,1273.15 12.811666640443,1.4099793521604,0.30822417166286,34266.488788015,0.86255519395672,68532.046411756,0.0032948833559568,34266.797012187,3262.7248715065,4565.31405241,1273.15 -15.473999968531,1.4099770744716,0.31035523087599,34266.484793418,0.86254949041266,68531.93570469,0.0032948642302034,34266.795148649,3285.2833225839,4565.2838648115,1273.15 +15.473999968531,1.4099770744716,0.31035523087599,34266.484793418,0.86254949041266,68531.93570469,0.0032948642302034,34266.795148649,3285.283322584,4565.2838648115,1273.15 18.668799962237,1.4099745314161,0.31273780479983,34266.48033342,0.86254312134649,68531.812099482,0.003294842872238,34266.793071225,3310.5041972401,4565.2501547516,1273.15 22.502559954685,1.4099717006935,0.31539658815513,34266.475368909,0.86253603080141,68531.67451221,0.003294819094355,34266.790765497,3338.6489028759,4565.2126260632,1273.15 27.103071945622,1.4099685576804,0.31835073230967,34266.469856699,0.86252815703159,68531.521746058,0.003294792689446,34266.788207432,3369.9201674073,4565.1709519393,1273.15 @@ -51,29 +51,29 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 3791.3492291676,1.4089900747221,0.35673055710004,34264.753381744,0.86007995833326,68483.962581869,0.0032865813551491,34265.110112301,3776.1920319143,4552.2131771802,1273.15 4549.7190750011,1.4087984109685,0.35661094151007,34264.417067076,0.85960152764956,68474.646765125,0.0032849765853675,34264.773678018,3774.9258341392,4549.6809492849,1273.15 5459.7628900013,1.4085688670668,0.35646780155008,34264.01424281,0.85902902515252,68463.489783781,0.0032830562356821,34264.370710612,3773.4106177788,4546.6508200675,1273.15 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520887.92158813,1.3293925196971,0.31400686934652,34120.044698371,0.68920909097237,64615.123419879,0.0027113395445887,34120.35870524,3323.9379537093,3647.8314316692,1273.15 625065.60590576,1.3208182753481,0.31012643101527,34103.185634764,0.67368898574506,64198.372273296,0.002658872049317,34103.495761195,3282.8613483691,3565.6869440057,1273.15 @@ -85,8 +85,8 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1866436.8911769,1.2806896103996,0.29349520814062,34004.248523336,0.60717008841008,62247.918513471,0.0024335930221895,34004.542018544,3106.8105726498,3213.6171183506,1273.15 2239724.3694123,1.2775818099555,0.29230492387406,33989.389406202,0.60240929305849,62096.863872885,0.0024174462645112,33989.681711126,3094.2107494117,3188.4192804945,1273.15 2687669.3432947,1.2754709167118,0.29150398208357,33974.395143388,0.59920573414481,61994.263906777,0.0024065794663641,33974.68664737,3085.7323335679,3171.4635510191,1273.15 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5573151.687056,1.2720023663956,0.29020100735757,33899.37435196,0.59399400470077,61825.67501866,0.0023888981175316,33899.664552968,3071.9396189261,3143.8790186495,1273.15 6687782.1244672,1.2713553672169,0.28995975025534,33873.607231437,0.59302897593703,61794.227623576,0.0023856238050879,33873.897191188,3069.3857778576,3138.7713346347,1273.15 @@ -123,7 +123,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 249628941.15585,1.2573058100461,0.28485588147815,31963.338832005,0.5726135417092,61111.348897292,0.0023163313199174,31963.623687886,3015.3584784722,3030.7169522377,1273.15 259628941.15585,1.2571853596632,0.28481322000762,31919.313682183,0.57244289585499,61105.494406427,0.002315751952415,31919.598495403,3014.9068829981,3029.813761437,1273.15 269628941.15585,1.257068618985,0.28477188989948,31876.583220394,0.57227757544899,61099.820225766,0.0023151906630773,31876.867992284,3014.4693807378,3028.9387570571,1273.15 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-939056941.15585,1.2537189818541,0.28359329005764,30651.336435593,0.5675631768027,60937.01111302,0.0022991835127387,30651.620028883,3001.9932436562,3003.9864867104,1273.15 -949056941.15585,1.2537032807678,0.28358779849342,30645.622657445,0.56754121054915,60936.247961718,0.0022991089246386,30645.906245244,3001.9351123842,3003.870224184,1273.15 -959056941.15585,1.2536880367781,0.28358246709534,30640.075511514,0.56751988496008,60935.507027598,0.0022990365119257,30640.359093981,3001.8786765601,3003.7573525531,1273.15 -969056941.15585,1.2536732366068,0.28357729119387,30634.690140613,0.56749918135736,60934.787665276,0.0022989662111802,30634.973717904,3001.8238867545,3003.6477729585,1273.15 -979056941.15585,1.2536588673554,0.28357226625394,30629.461827358,0.56747908160067,60934.089247811,0.0022988979608086,30629.745399624,3001.770694961,3003.5413893876,1273.15 -989056941.15585,1.2536449164972,0.28356738787218,30624.38599134,0.5674595680766,60933.411166348,0.0022988317010059,30624.669558728,3001.7190545675,3003.4381086164,1273.15 -999056941.15585,1.2536313718681,0.28356265177352,30619.458185546,0.56744062368486,60932.75282965,0.0022987673737094,30619.741748198,3001.6689203201,3003.3378401368,1273.15 -1000000000,1.2536301153887,0.28356221243675,30619.001065052,0.56743886633803,60932.69175847,0.002298761406487,30619.284627264,3001.6642696952,3003.3285388884,1273.15 +827728941.15585,1.2539290086139,0.28366677787503,30727.796398929,0.56785712802756,60947.219463681,0.0023001816428335,30728.080065707,3002.7711532155,3005.5423055924,1273.15 +835828941.15585,1.2539112918004,0.28366057668767,30721.344519163,0.56783232328188,60946.358337959,0.0023000974170182,30721.628179739,3002.7055101865,3005.4110195543,1273.15 +845548941.15585,1.2538905827685,0.28365332866807,30713.80346147,0.5678033312079,60945.351775461,0.0022999989728451,30714.087114798,3002.6287858541,3005.2575709128,1273.15 +855548941.15585,1.2538698877507,0.28364608608667,30706.268034449,0.56777436088669,60944.345894122,0.0022999006024647,30706.551680536,3002.552119088,3005.1042374039,1273.15 +865548941.15585,1.2538497946019,0.28363905464985,30698.952263438,0.56774623514372,60943.369266625,0.0022998050998313,30699.235902492,3002.4776874052,3004.955374061,1273.15 +875548941.15585,1.2538302860515,0.28363222826935,30691.849816194,0.56771892962587,60942.421053531,0.0022997123822581,30692.133448422,3002.4054263579,3004.8108519884,1273.15 +884548941.15585,1.2538132146933,0.28362625509336,30685.635058405,0.56769503692552,60941.59130017,0.0022996312530668,30685.91868466,3002.3421969565,3004.6843932048,1273.15 +893548941.15585,1.2537965914175,0.28362043904746,30679.583767914,0.56767177274546,60940.783325848,0.0022995522580108,30679.867388353,3002.2806308648,3004.5612610402,1273.15 +903548941.15585,1.253778631659,0.28361415578796,30673.046346193,0.5676466397113,60939.910391786,0.002299466917087,30673.329960349,3002.2141190565,3004.4282374437,1273.15 +913548941.15585,1.2537611943253,0.28360805568389,30666.699469027,0.56762223929873,60939.06285018,0.0022993840637795,30666.983077083,3002.1495460505,3004.2990914515,1273.15 +923548941.15585,1.2537442644477,0.28360213346524,30660.537654984,0.56759855042772,60938.239973482,0.0022993036265138,30660.821257118,3002.086856061,3004.1737114915,1273.15 +933548941.15585,1.2537278273525,0.28359638396732,30654.555532028,0.56757555243956,60937.44104847,0.002299225535146,30654.839128412,3002.0259944169,3004.0519882217,1273.15 +942548941.15585,1.2537134438844,0.28359135307918,30649.321079901,0.56755542889004,60936.741940001,0.0022991572041111,30649.604671254,3001.9727396582,3003.9454787206,1273.15 +951548941.15585,1.253699438073,0.2835864545309,30644.224309818,0.56753583469989,60936.061187539,0.0022990906705237,30644.507896273,3001.9208857909,3003.8417710017,1273.15 +961548941.15585,1.2536843063535,0.28358116246921,30638.718088446,0.56751466645638,60935.325710313,0.0022990187920807,30639.001669609,3001.8648663645,3003.729732166,1273.15 +970548941.15585,1.2536710649887,0.28357653176062,30633.899972034,0.5674961436248,60934.682113777,0.0022989558963125,30634.183548566,3001.8158477297,3003.6316949113,1273.15 +978648941.15585,1.253659445536,0.28357246843924,30629.672196296,0.56747989034177,60934.117350278,0.0022989007069559,30629.955768764,3001.7728352053,3003.5456698755,1273.15 +986748941.15585,1.2536481010887,0.28356850144921,30625.544642383,0.56746402238406,60933.565953415,0.0022988468259821,30625.828210885,3001.7308424019,3003.4616842816,1273.15 +996468941.15585,1.2536348408976,0.28356386475406,30620.720266454,0.56744547560627,60932.921441828,0.0022987838488249,30621.003830318,3001.6817603961,3003.3635202848,1273.15 +1000000000,1.2536301179247,0.28356221332347,30619.001988096,0.56743886988494,60932.691881732,0.0022987614185308,30619.28555031,3001.6642790817,3003.3285576613,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv index f32db3f8a..0de97bb0b 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv @@ -56,7 +56,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 94.348342739222,0.34996608204217,0.28113195507081,8505.8155143745,0.73431748054654,17010.10141766,0.0056302854704557,8506.0966463296,3443.430865434,4497.1256947736,1473.15 113.21901128707,0.34996241200073,0.28432318688073,8505.80907767,0.73430280361108,17009.923035296,0.0056302024585468,8506.0934008569,3482.5185106299,4497.035809914,1473.15 135.86381354448,0.34995836200114,0.28762483001695,8505.8019745242,0.73428660728884,17009.726185066,0.0056301108524664,8506.0895993542,3522.9585235023,4496.9366199875,1473.15 -163.03757625338,0.34995389817153,0.29094136504749,8505.7941455086,0.73426875617954,17009.509220627,0.0056300098862498,8506.0850868737,3563.5809390068,4496.8272957723,1473.15 +163.03757625338,0.34995389817153,0.29094136504749,8505.7941455086,0.73426875617954,17009.509220627,0.0056300098862498,8506.0850868736,3563.5809390068,4496.8272957723,1473.15 195.64609150405,0.34994898250102,0.29415658449851,8505.7855239276,0.73424909834213,17009.270294462,0.0056298987003404,8506.0796805121,3602.9623956397,4496.706906747,1473.15 234.77630980486,0.34994356782997,0.29714318973201,8505.7760270303,0.73422744526222,17009.007114376,0.0056297762282722,8506.07317022,3639.5436823217,4496.5742984071,1473.15 281.73257176583,0.34993758789955,0.29977781471223,8505.7655385555,0.73420353206653,17008.716459858,0.0056296409716212,8506.0653163702,3671.8137562571,4496.427848609,1473.15 @@ -69,7 +69,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1009.51165779,0.34986369969524,0.30599849652679,8505.6359295826,0.73390809221794,17005.125123687,0.0056279698273987,8505.9419280791,3748.007470198,4494.6185084128,1473.15 1211.4149893479,0.34984417422905,0.30596173564949,8505.6016760823,0.73383003080492,17004.176088403,0.0056275282488522,8505.9076378179,3747.5572064081,4494.140442732,1473.15 1453.6989872175,0.34982075262387,0.30591953809216,8505.560585828,0.73373639883946,17003.037681283,0.0056269985758591,8505.8665053661,3747.0403517114,4493.5670194799,1473.15 -1744.439784661,0.34979265384325,0.3058822454772,8505.5112875252,0.73362407758303,17001.671940051,0.0056263631568567,8505.8171697706,3746.5835749592,4492.8791387992,1473.15 +1744.439784661,0.34979265384325,0.3058822454772,8505.5112875251,0.73362407758303,17001.671940051,0.0056263631568567,8505.8171697706,3746.5835749592,4492.8791387992,1473.15 2093.3287415933,0.3497589511165,0.30584650952643,8505.4521536485,0.7334893675522,17000.033819018,0.0056256010503903,8505.758000158,3746.1458649313,4492.0541442199,1473.15 2511.9954899119,0.34971853602979,0.30580657537518,8505.3812371888,0.73332784582529,16998.069443728,0.0056246872157571,8505.6870437642,3745.6567334523,4491.064948773,1473.15 3014.3955878943,0.34967008075784,0.30575868801592,8505.2962050179,0.73313421630403,16995.714275235,0.0056235916628194,8505.6019637059,3745.0701874978,4489.8791179595,1473.15 @@ -77,10 +77,10 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 4340.7318465678,0.34954238360585,0.30563128373885,8505.0720748299,0.73262406499421,16989.507555163,0.0056207049030473,8505.3777061136,3743.5096825031,4486.7548363995,1473.15 5208.8792158813,0.3494589757503,0.30554796864756,8504.9256487076,0.73229095344942,16985.453516343,0.0056188196871211,8505.2311966762,3742.4892017226,4484.7147862482,1473.15 6250.6560590576,0.34935906934584,0.30544821571883,8504.7502261132,0.73189205823355,16980.597565555,0.0056165619041508,8505.0556743289,3741.2673829023,4482.271862074,1473.15 -7500.7882708691,0.34923944461106,0.30532881896706,8504.5401338484,0.7314145881606,16974.783205321,0.005613858992905,8504.8454626674,3739.8049576857,4479.3477277717,1473.15 -9000.9469250429,0.34909627253105,0.30518597511717,8504.2886188488,0.73084335211574,16967.824326372,0.0056106247261223,8504.593804824,3738.055341846,4475.8493495319,1473.15 +7500.7882708691,0.34923944461106,0.30532881896706,8504.5401338484,0.7314145881606,16974.783205321,0.0056138589929051,8504.8454626674,3739.8049576857,4479.3477277718,1473.15 +9000.9469250429,0.34909627253105,0.30518597511717,8504.2886188488,0.73084335211575,16967.824326372,0.0056106247261223,8504.5938048239,3738.055341846,4475.8493495319,1473.15 10801.137310052,0.34892500797192,0.30501518184067,8503.9876558067,0.73016034692462,16959.500012475,0.0056067568405862,8504.2926709885,3735.9633888349,4471.6664718583,1473.15 -12961.365772062,0.34872026777665,0.30481111776666,8503.6277263457,0.72934429137957,16949.548615284,0.0056021343466619,8503.9325374634,3733.4639201039,4466.6687638408,1473.15 +12961.365772062,0.34872026777665,0.30481111776666,8503.6277263457,0.72934429137958,16949.548615284,0.0056021343466619,8503.9325374634,3733.463920104,4466.6687638408,1473.15 15553.639926474,0.34847569346909,0.30456751189793,8503.1975682019,0.72837010730338,16937.661081065,0.0055966145160131,8503.5021357138,3730.4801256535,4460.7026410716,1473.15 18664.368911769,0.34818379916998,0.30427700209939,8502.6838942149,0.72720835323442,16923.473558657,0.0055900295706116,8502.988171217,3726.9218307355,4453.5877974066,1473.15 22397.243694123,0.34783580687703,0.30393098489609,8502.0710831402,0.72582462349498,16906.559393258,0.0055821831339203,8502.3750141251,3722.6836561121,4445.1135247239,1473.15 @@ -90,63 +90,63 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 46442.929892133,0.34565249916561,0.3017680686249,8498.2155746024,0.71717506430465,16800.439721944,0.0055330533361859,8498.517342671,3696.1912829997,4392.1416754709,1473.15 55731.51687056,0.34483543122436,0.30096215207503,8496.7677353263,0.7139521766983,16760.72613466,0.0055147103526338,8497.0686974783,3686.3200539461,4372.4039856435,1473.15 66877.821244672,0.34387370142419,0.30001598140703,8495.0598900084,0.71016840390324,16713.981257723,0.005493149145444,8495.3599059898,3674.7309292544,4349.2313085513,1473.15 -80253.386493606,0.34274598512079,0.29890983827626,8493.0520249441,0.7057448893311,16659.168606796,0.0054679065051769,8493.3509347824,3661.1823897541,4322.1407086806,1473.15 +80253.386493606,0.34274598512079,0.29890983827626,8493.0520249441,0.7057448893311,16659.168606796,0.0054679065051769,8493.3509347824,3661.182389754,4322.1407086806,1473.15 96304.064792327,0.34142960730624,0.29762315137107,8490.7007127255,0.70059936454458,16595.18606312,0.0054384942795178,8490.9983358768,3645.4224687505,4290.628355586,1473.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv index b58447ca7..00c35c489 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv @@ -110,7 +110,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 461.61634216392,0.34980991426852,0.53561292271197,8505.5416067481,1.4168520495494,17002.510883021,0.010865956747959,8506.0772196708,7005.7617901056,9266.1393424817,1573.15 508.92017034723,0.34979917707918,0.5379177230629,8505.5227722114,1.4167722444096,17001.989001934,0.010865511471881,8506.0606899344,7035.9083409965,9265.6174209824,1573.15 565.68476416719,0.34978667264611,0.53998559044498,8505.5008372782,1.4166793067291,17001.381223964,0.010864992913806,8506.0408228686,7062.9558330902,9265.0096133446,1573.15 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+997830214.38174,0.25203069087943,0.38230229203796,6131.4441729301,0.7646771460218,12249.951730195,0.0069089320579819,6131.8264752222,5000.4745521601,5000.9491035444,1573.15 +1000000000,0.25203039754966,0.38230185015853,6131.358264453,0.76467537850552,12249.937472901,0.0069089201088284,6131.7405663031,5000.4687724227,5000.9375440791,1573.15 From b1bda8fe5b15f47e615732b379a3fd0ef11acaa2 Mon Sep 17 00:00:00 2001 From: Bowers Date: Fri, 28 Aug 2026 16:47:20 -0600 Subject: [PATCH 32/34] Fixing gold files --- .../gold/YHx_PCT_T1273_P3e2_out.csv | 626 +++++++++--------- .../gold/YHx_PCT_T1273_P3e3_out.csv | 63 +- .../gold/YHx_PCT_T1473_P3e3_out.csv | 156 ++--- .../gold/YHx_PCT_T1573_P5e3_out.csv | 478 ++++++------- 4 files changed, 661 insertions(+), 662 deletions(-) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 83bfe4946..1aba0d7e3 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -1,7 +1,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.028340499165705,6075.625,0.056680998331411,12151.25,0.00051419400971743,6075.6533404992,300,300,1273.15 0.1,0.25000048300455,0.027474238768376,6075.6258470879,0.034190043641246,12151.273476436,0.00031016212076567,6075.6533213267,290.83015024968,180.96034640042,1273.15 -0.22,0.25000050746635,0.027469275987307,6075.6258899888,0.034189812218681,12151.274665402,0.00031016000619342,6075.6533592647,290.77761644242,180.95912153192,1273.15 +0.22,0.25000050746635,0.027469275987307,6075.6258899888,0.03418981221868,12151.274665402,0.00031016000619342,6075.6533592647,290.77761644242,180.95912153192,1273.15 0.364,0.2500005363013,0.0274454151402,6075.6259405592,0.03418991053573,12151.276066925,0.00031016088021012,6075.6533859743,290.52503605947,180.95964190234,1273.15 0.5368,0.25000057029292,0.027412803136527,6075.6260001733,0.034189925669152,12151.277719088,0.00031016099641039,6075.6534129765,290.17981980042,180.95972200019,1273.15 0.74416,0.25000061025772,0.027372873023182,6075.6260702632,0.034189943456747,12151.279661576,0.00031016113298325,6075.6534431362,289.75713726636,180.959816146,1273.15 @@ -10,7 +10,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1.64990848,0.25000077536171,0.027206597431684,6075.6263598208,0.034190016971271,12151.287686456,0.00031016169746784,6075.6535664182,287.99701733489,180.96020524213,1273.15 2.079890176,0.25000084895308,0.027133512758851,6075.6264888846,0.034190049752951,12151.291263364,0.00031016194920318,6075.6536223973,287.22337528569,180.96037874832,1273.15 2.5958682112,0.25000093370938,0.02705031164082,6075.6266375293,0.034190087518276,12151.295382944,0.00031016223922274,6075.6536878409,286.34264501827,180.96057863185,1273.15 -3.21504185344,0.25000103082086,0.026956156899263,6075.6268078425,0.034190130801524,12151.300103048,0.00031016257163494,6075.6537639994,285.34596453279,180.96080772051,1273.15 +3.21504185344,0.25000103082086,0.026956156899263,6075.6268078425,0.034190130801523,12151.300103048,0.00031016257163494,6075.6537639994,285.34596453279,180.96080772051,1273.15 3.958050224128,0.25000114150237,0.026850142198375,6075.6270019546,0.034190180148686,12151.305482722,0.00031016295063922,6075.6538520968,284.22373975897,180.96106890414,1273.15 4.8496602689536,0.25000126699252,0.026731236400862,6075.627222038,0.034190236116987,12151.311582171,0.00031016338052215,6075.6539532744,282.96505553306,180.96136513199,1273.15 5.9195923227443,0.25000140856421,0.026598210825911,6075.6274703252,0.034190299279311,12151.318463263,0.00031016386569108,6075.654068536,281.55690558299,180.96169943621,1273.15 @@ -50,17 +50,17 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 340.51581081007,0.25001526154091,0.022719293618993,6075.6517661735,0.034196495443273,12151.991787196,0.00031021148084499,6075.6744854671,240.49640219272,180.99449436297,1273.15 349.13318688289,0.25001555818234,0.022719302099708,6075.6522864479,0.034196628165002,12152.006205453,0.00031021250078982,6075.67500575,240.49649196582,180.99519682975,1273.15 357.75056295571,0.25001585481841,0.022719316415452,6075.6528067134,0.03419676088442,12152.020623449,0.0003102135207159,6075.6755260298,240.49664350596,180.9958992843,1273.15 -368.0914142431,0.25001621077564,0.022719339400393,6075.6534310222,0.034196920145124,12152.03792475,0.00031021474460595,6075.6761503616,240.49688681439,180.99674221603,1273.15 +368.0914142431,0.25001621077564,0.022719339400393,6075.6534310221,0.034196920145124,12152.03792475,0.00031021474460595,6075.6761503615,240.49688681439,180.99674221603,1273.15 380.50043578796,0.25001663791679,0.022719373129291,6075.6541801805,0.034197111254765,12152.058685946,0.00031021621324751,6075.6768995536,240.49724385359,180.99775371712,1273.15 395.39126164179,0.25001715047677,0.022719419799748,6075.6550791554,0.034197340582357,12152.083598923,0.00031021797558413,6075.6777985752,240.49773788643,180.9989674974,1273.15 413.26025266639,0.25001776553685,0.022719481638041,6075.6561579067,0.034197615770479,12152.113493918,0.00031022009034586,6075.6788773883,240.49839247927,181.00042400732,1273.15 427.32886667988,0.2500182497776,0.022719533332096,6075.6570072161,0.034197832428115,12152.13703044,0.00031022175531037,6075.6797267494,240.4989396897,181.00157072832,1273.15 439.99061929202,0.25001868558844,0.022719581296646,6075.6577715855,0.034198027417563,12152.158213026,0.00031022325375756,6075.6804911668,240.49944742122,181.00260276438,1273.15 449.22103694627,0.2500190032912,0.022719616843212,6075.6583288057,0.034198169563491,12152.173654969,0.00031022434611362,6075.6810484226,240.49982370147,181.00335511137,1273.15 -458.45145460052,0.25001932099123,0.022719652708026,6075.6588860218,0.034198311708294,12152.189096779,0.00031022543845991,6075.6816056745,240.50020335054,181.0041074524,1273.15 +458.45145460052,0.25001932099123,0.022719652708026,6075.6588860218,0.034198311708294,12152.189096779,0.0003102254384599,6075.6816056745,240.50020335054,181.0041074524,1273.15 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510.0502277212,0.25002109691127,0.022719855691955,6075.6620008303,0.034199106289174,12152.275415373,0.000310231544589,6075.684720686,240.50235204871,181.00831299343,1273.15 522.60810903599,0.25002152911459,0.022719905306664,6075.6627588801,0.03419929966573,12152.296422615,0.00031023303062774,6075.6854787854,240.50287724809,181.00933649281,1273.15 @@ -70,7 +70,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 558.15680876734,0.25002275256476,0.022720045713304,6075.6649047192,0.034199847063188,12152.35588841,0.00031023723719579,6075.6876247649,240.50436353074,181.01223374661,1273.15 567.05517277243,0.25002305880642,0.022720080822502,6075.6654418454,0.034199984082406,12152.370773286,0.00031023829014045,6075.6881619262,240.50473518119,181.01295895905,1273.15 577.73320957854,0.25002342629328,0.022720122927654,6075.666086392,0.034200148504176,12152.388634985,0.00031023955366273,6075.688806515,240.50518088771,181.01382920715,1273.15 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653.50756568984,0.25002603398464,0.022720420867663,6075.6706601271,0.03420131524685,12152.515381823,0.00031024851961795,6075.6933805479,240.50833474899,181.02000451832,1273.15 665.27472015308,0.25002643892279,0.022720467008813,6075.6713703682,0.034201496426321,12152.535063842,0.00031024991190359,6075.6940908352,240.50882317882,181.02096346123,1273.15 677.04187461632,0.25002684385675,0.022720513119412,6075.6720806029,0.034201677604073,12152.554745657,0.00031025130417418,6075.694801116,240.50931128523,181.02192239504,1273.15 -688.47954875458,0.25002723744854,0.022720557910939,6075.672770945,0.034201853707201,12152.573876186,0.00031025265744678,6075.6954915029,240.50978542854,181.02285446998,1273.15 +688.47954875458,0.25002723744854,0.022720557910939,6075.672770945,0.0342018537072,12152.573876186,0.00031025265744678,6075.6954915029,240.50978542854,181.02285446998,1273.15 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+290266.79882093,0.2588033778443,0.023711644906975,6091.3440535146,0.038165933648009,12579.138180122,0.00034029098744618,6091.3677651595,251.0009943897,202.00385369814,1273.15 +290266.88022881,0.25880338000394,0.023711645153192,6091.344057452,0.038165934632852,12579.138285091,0.00034029099480731,6091.3677690972,251.00099699604,202.0038589107,1273.15 +290266.97791826,0.2588033825955,0.023711645448652,6091.344062177,0.038165935814664,12579.138411054,0.00034029100364068,6091.3677738224,251.00100012365,202.00386516576,1273.15 +290267.09514561,0.25880338570538,0.023711645803204,6091.3440678469,0.038165937232838,12579.13856221,0.00034029101424072,6091.3677794927,251.00100387678,202.00387267184,1273.15 +290267.22175114,0.25880338906405,0.02371164618612,6091.3440739704,0.038165938764465,12579.138725458,0.00034029102568875,6091.3677856165,251.00100793017,202.00388077841,1273.15 +290267.34835667,0.25880339242272,0.023711646569037,6091.3440800939,0.038165940296093,12579.138888706,0.00034029103713679,6091.3677917404,251.00101198355,202.00388888498,1273.15 +290267.50028331,0.25880339645312,0.023711647028536,6091.344087442,0.038165942134045,12579.139084604,0.00034029105087443,6091.3677990891,251.00101684761,202.00389861285,1273.15 +290267.68259527,0.2588034012896,0.023711647579936,6091.3440962599,0.038165944339589,12579.139319681,0.0003402910673596,6091.3678079074,251.00102268448,202.00391028631,1273.15 +290267.87949219,0.258803406513,0.023711648175447,6091.3441057831,0.038165946721575,12579.139573564,0.00034029108516358,6091.3678174313,251.0010289883,202.00392289363,1273.15 +290268.07638911,0.2588034117364,0.023711648770958,6091.3441153064,0.03816594910356,12579.139827448,0.00034029110296756,6091.3678269551,251.00103529211,202.00393550096,1273.15 +290268.28903779,0.25880341737767,0.02371164941411,6091.3441255915,0.038165951676105,12579.140101641,0.00034029112219585,6091.3678372409,251.00104210024,202.00394911686,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv index 800d16555..948770a0f 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv @@ -18,7 +18,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 8.7442129447518,1.4099831913609,0.30461806482005,34266.495521178,0.8625648052055,68532.233016097,0.0032949155842417,34266.800139242,3224.552218071,4565.3649226261,1273.15 10.593055533702,1.4099813848436,0.30631940594861,34266.492352921,0.862560283107,68532.145210323,0.0032949004210238,34266.798672327,3242.5618634052,4565.3409881579,1273.15 12.811666640443,1.4099793521604,0.30822417166286,34266.488788015,0.86255519395672,68532.046411756,0.0032948833559568,34266.797012187,3262.7248715065,4565.31405241,1273.15 -15.473999968531,1.4099770744716,0.31035523087599,34266.484793418,0.86254949041266,68531.93570469,0.0032948642302034,34266.795148649,3285.283322584,4565.2838648115,1273.15 +15.473999968531,1.4099770744716,0.31035523087599,34266.484793418,0.86254949041266,68531.93570469,0.0032948642302034,34266.795148649,3285.2833225839,4565.2838648115,1273.15 18.668799962237,1.4099745314161,0.31273780479983,34266.48033342,0.86254312134649,68531.812099482,0.003294842872238,34266.793071225,3310.5041972401,4565.2501547516,1273.15 22.502559954685,1.4099717006935,0.31539658815513,34266.475368909,0.86253603080141,68531.67451221,0.003294819094355,34266.790765497,3338.6489028759,4565.2126260632,1273.15 27.103071945622,1.4099685576804,0.31835073230967,34266.469856699,0.86252815703159,68531.521746058,0.003294792689446,34266.788207432,3369.9201674073,4565.1709519393,1273.15 @@ -51,32 +51,32 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 3791.3492291676,1.4089900747221,0.35673055710004,34264.753381744,0.86007995833326,68483.962581869,0.0032865813551491,34265.110112301,3776.1920319143,4552.2131771802,1273.15 4549.7190750011,1.4087984109685,0.35661094151007,34264.417067076,0.85960152764956,68474.646765125,0.0032849765853675,34264.773678018,3774.9258341392,4549.6809492849,1273.15 5459.7628900013,1.4085688670668,0.35646780155008,34264.01424281,0.85902902515252,68463.489783781,0.0032830562356821,34264.370710612,3773.4106177788,4546.6508200675,1273.15 -6551.8154680015,1.4082940641136,0.35629660837153,34263.531935086,0.85834433635805,68450.132986242,0.003280759520233,34263.888231694,3771.598442444,4543.0269135664,1273.15 +6551.8154680015,1.4082940641136,0.35629660837153,34263.531935086,0.85834433635804,68450.132986242,0.003280759520233,34263.888231694,3771.598442444,4543.0269135664,1273.15 7862.2785616018,1.4079652327212,0.35609200217378,34262.954717188,0.85752602439676,68434.150136416,0.0032780144966605,34263.31080919,3769.4325716537,4538.6957691686,1273.15 -9434.8342739222,1.4075719714205,0.35584765794474,34262.264279679,0.85654879247612,68415.035670896,0.0032747362576224,34262.620127337,3766.8460516251,4533.5234965407,1273.15 -11321.901128707,1.4071019720745,0.35555613724839,34261.438940038,0.85538289097115,68392.191352681,0.0032708249343609,34261.794496175,3763.7601423617,4527.3526374911,1273.15 -13586.381354448,1.4065407119365,0.35520872846563,34260.453090054,0.85399347844919,68364.911303671,0.0032661635427102,34260.808298782,3760.0826265135,4519.9987840154,1273.15 +9434.8342739222,1.4075719714205,0.35584765794474,34262.264279679,0.85654879247611,68415.035670896,0.0032747362576224,34262.620127337,3766.8460516251,4533.5234965407,1273.15 +11321.901128707,1.4071019720745,0.35555613724839,34261.438940038,0.85538289097115,68392.191352681,0.0032708249343608,34261.794496175,3763.7601423617,4527.3526374911,1273.15 +13586.381354448,1.4065407119364,0.35520872846563,34260.453090054,0.85399347844919,68364.911303671,0.0032661635427102,34260.808298782,3760.0826265135,4519.9987840154,1273.15 16303.757625338,1.4058711143056,0.35479528011836,34259.276582821,0.85233995501959,68332.365510824,0.0032606157321535,34259.631378102,3755.7060450195,4511.2470498632,1273.15 19564.609150405,1.405073183329,0.35430403512508,34257.874066887,0.85037529939376,68293.582075706,0.0032540235418297,34258.228370922,3750.5059426104,4500.8485617437,1273.15 23477.630980486,1.4041236238404,0.35372147830593,34256.20428356,0.84804545891791,68247.428736763,0.0032462053270359,34256.558005038,3744.3392535651,4488.5172309039,1273.15 28173.257176583,1.4029954647714,0.35303221539139,34254.219355647,0.8452888655769,68192.594565212,0.0032369540990971,34254.572387862,3737.0430209493,4473.9271914436,1273.15 -33808.0086119,1.4016577152466,0.35221890934081,34251.864112801,0.8420361811704,68127.57324956,0.0032260366226176,34252.21633171,3728.4337225121,4456.7114515894,1273.15 -40569.71033428,1.4000750966077,0.35126230889827,34249.07552133,0.83821041134222,68050.650070616,0.0032131937366181,34249.426783639,3718.3075729661,4436.4624972266,1273.15 -48683.752401136,1.3982079117815,0.35014141457252,34245.782315399,0.83372756917555,67959.895552138,0.0031981425043832,34246.132456813,3706.4422809767,4412.7358041621,1273.15 -58420.602881363,1.3960121357105,0.34883383756249,34241.904962107,0.82849811040594,67853.169856206,0.0031805809371413,34242.253795945,3692.6008485899,4385.0574343897,1273.15 -70104.823457636,1.3934398363199,0.34731641557524,34237.356133722,0.82242939600625,67728.143244327,0.0031601961528429,34237.703450138,3676.5380900085,4352.9370700083,1273.15 -84125.888149163,1.3904400627151,0.34556615281487,34232.041902833,0.81542945123906,67582.339248268,0.0031366768811727,34232.387468986,3658.0105818994,4315.8879090553,1273.15 +33808.0086119,1.4016577152466,0.3522189093408,34251.864112801,0.84203618117039,68127.57324956,0.0032260366226176,34252.21633171,3728.4337225121,4456.7114515894,1273.15 +40569.71033428,1.4000750966077,0.35126230889827,34249.07552133,0.83821041134221,68050.650070616,0.0032131937366181,34249.426783639,3718.3075729661,4436.4624972265,1273.15 +48683.752401136,1.3982079117815,0.35014141457252,34245.782315399,0.83372756917555,67959.895552138,0.0031981425043832,34246.132456813,3706.4422809767,4412.735804162,1273.15 +58420.602881363,1.3960121357104,0.34883383756248,34241.904962107,0.82849811040593,67853.169856206,0.0031805809371413,34242.253795945,3692.6008485899,4385.0574343897,1273.15 +70104.823457636,1.3934398363199,0.34731641557524,34237.356133722,0.82242939600624,67728.143244327,0.0031601961528429,34237.703450138,3676.5380900085,4352.9370700082,1273.15 +84125.888149163,1.3904400627151,0.34556615281487,34232.041902833,0.81542945123905,67582.339248268,0.0031366768811727,34232.387468986,3658.0105818994,4315.8879090552,1273.15 100951.165779,1.3869603620039,0.34356154517996,34225.863913699,0.80741226533114,67413.208395199,0.0031097311498827,34226.207475244,3636.7906913479,4273.4547155128,1273.15 121141.49893479,1.382949101605,0.34128433041003,34218.722804273,0.79830479077709,67218.241083512,0.0030791097120494,34219.064088604,3612.6851021349,4225.2508650753,1273.15 145369.89872175,1.3783587701281,0.33872166107704,34210.523141742,0.78805563395494,66995.128022078,0.0030446352243015,34210.861863403,3585.5578170647,4171.0043426576,1273.15 -174443.9784661,1.3731503934879,0.33586863233794,34201.180068197,0.77664516488135,66741.974875479,0.003006236311701,34201.51593683,3555.3569156365,4110.6112510952,1273.15 +174443.9784661,1.3731503934879,0.33586863233793,34201.180068197,0.77664516488135,66741.974875479,0.003006236311701,34201.51593683,3555.3569156365,4110.6112510952,1273.15 209332.87415933,1.3672991179689,0.33273100734103,34190.627706913,0.76409641790002,66457.573628877,0.0029639844656002,34190.96043792,3522.1434039913,4044.1935060797,1273.15 251199.54899119,1.3608008624234,0.32932787984748,34178.829129062,0.75048574180513,66141.725918089,0.0029181303265481,34179.158456942,3486.1194002468,3972.1552049088,1273.15 301439.55878943,1.3536797154735,0.32569391407087,34165.787308552,0.73595175965081,65795.602570589,0.0028691345397621,34166.113002466,3447.6518444494,3895.2300487779,1273.15 -361727.57054731,1.3459954478938,0.32188073184238,34151.555998936,0.7207009188267,65422.108744877,0.0028176873774358,34151.877879667,3407.2871824913,3814.5107181042,1273.15 +361727.57054731,1.3459954478938,0.32188073184238,34151.555998936,0.7207009188267,65422.108744877,0.0028176873774357,34151.877879667,3407.2871824913,3814.5107181042,1273.15 434073.18465678,1.3378501392368,0.31795700442707,34136.248878884,0.70500786069196,65026.206017606,0.0027647110701894,34136.566835889,3365.7523380374,3731.450828917,1273.15 520887.92158813,1.3293925196971,0.31400686934652,34120.044698371,0.68920909097237,64615.123419879,0.0027113395445887,34120.35870524,3323.9379537093,3647.8314316692,1273.15 -625065.60590576,1.3208182753481,0.31012643101527,34103.185634764,0.67368898574506,64198.372273296,0.002658872049317,34103.495761195,3282.8613483691,3565.6869440057,1273.15 +625065.60590576,1.3208182753481,0.31012643101527,34103.185634764,0.67368898574506,64198.372273296,0.0026588720493171,34103.495761195,3282.8613483691,3565.6869440057,1273.15 750078.82708691,1.3123643745085,0.30641829503557,34085.965820959,0.6588579318758,63787.470422987,0.0026086997028308,34086.272239254,3243.6086595789,3487.1894529283,1273.15 900094.69250429,1.3042956207375,0.30298429472673,34068.707305585,0.64512323573274,63395.288645946,0.0025622068775021,34069.010289879,3207.257849855,3414.4947410457,1273.15 1080113.7310052,1.2968823642713,0.29991677379616,34051.721912731,0.63285425549594,63034.967315406,0.0025206522754049,34052.021829505,3174.7864288758,3349.5577395921,1273.15 @@ -90,7 +90,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 4644292.9892133,1.2726003918067,0.29042449965937,33921.776342598,0.59488797328568,61854.742043764,0.0023919312287471,33922.066767098,3074.3054096677,3148.6105968392,1273.15 5573151.687056,1.2720023663956,0.29020100735757,33899.37435196,0.59399400470077,61825.67501866,0.0023888981175316,33899.664552968,3071.9396189261,3143.8790186495,1273.15 6687782.1244672,1.2713553672169,0.28995975025534,33873.607231437,0.59302897593703,61794.227623576,0.0023856238050879,33873.897191188,3069.3857778576,3138.7713346347,1273.15 -8025338.6493606,1.2706325314424,0.2896908728153,33844.07051367,0.59195346834756,61759.094190758,0.0023819745153615,33844.360204543,3066.539560099,3133.0789106066,1273.15 +8025338.6493606,1.2706325314424,0.2896908728153,33844.07051367,0.59195346834757,61759.094190758,0.0023819745153615,33844.360204543,3066.539560099,3133.0789106066,1273.15 9630406.4792327,1.2698439216371,0.28939831929567,33810.409340934,0.59078325848934,61720.763811169,0.0023780037431085,33810.698739253,3063.4427178249,3126.8852483952,1273.15 11556487.875079,1.2690099124038,0.2890898186958,33772.276808373,0.58954926100636,61680.226792388,0.0023738163586696,33772.565898191,3060.1770668065,3120.3539723805,1273.15 13867785.550095,1.2681488277139,0.28877226519435,33729.312332639,0.58827905176055,61638.373771034,0.0023695059178866,33729.601104904,3056.8155857727,3113.6310355063,1273.15 @@ -123,7 +123,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 249628941.15585,1.2573058100461,0.28485588147815,31963.338832005,0.5726135417092,61111.348897292,0.0023163313199174,31963.623687886,3015.3584784722,3030.7169522377,1273.15 259628941.15585,1.2571853596632,0.28481322000762,31919.313682183,0.57244289585499,61105.494406427,0.002315751952415,31919.598495403,3014.9068829981,3029.813761437,1273.15 269628941.15585,1.257068618985,0.28477188989948,31876.583220394,0.57227757544899,61099.820225766,0.0023151906630773,31876.867992284,3014.4693807378,3028.9387570571,1273.15 -279628941.15585,1.2569554185021,0.2847318295337,31835.106978644,0.57211733401128,61094.318116292,0.0023146466153046,31835.391710474,3014.045319409,3028.0906345341,1273.15 +279628941.15585,1.2569554185021,0.2847318295337,31835.106978645,0.57211733401128,61094.318116292,0.0023146466153046,31835.391710474,3014.045319409,3028.0906345341,1273.15 289628941.15585,1.2568456103925,0.28469298510774,31794.846378578,0.57196195633185,61088.980893128,0.0023141190786421,31795.131071563,3013.6341294819,3027.2682548089,1273.15 299628941.15585,1.2567390634314,0.28465530881451,31755.764488918,0.57181125118238,61083.802178082,0.0023136074040385,31756.049144227,3013.2353048915,3026.4706057524,1273.15 309628941.15585,1.2566356592287,0.28461875749572,31717.825839625,0.57166504592989,61078.776216809,0.0023131110055602,31718.110458382,3012.8483887835,3025.6967736563,1273.15 @@ -135,7 +135,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 369628941.15585,1.2560756483794,0.28442103834256,31512.369153271,0.57087416943846,61051.556889479,0.0023104257757776,31512.653574309,3010.7554212037,3021.5108391383,1273.15 379628941.15585,1.2559915691501,0.28439138707391,31481.538905489,0.57075556438197,61047.470218539,0.0023100230762417,31481.823296876,3010.4415459773,3020.8830887811,1273.15 389628941.15585,1.2559099260019,0.284362603398,31451.608347681,0.57064042969587,61043.501953322,0.002309632158467,31451.892710285,3010.1368547041,3020.2737063276,1273.15 -399628941.15585,1.2558306475418,0.28433466140459,31422.5511553,0.57052866173926,61039.648623771,0.0023092526706666,31422.835489962,3009.8410731099,3019.6821432294,1273.15 +399628941.15585,1.2558306475418,0.28433466140459,31422.551155301,0.57052866173926,61039.648623771,0.0023092526706666,31422.835489962,3009.8410731099,3019.6821432294,1273.15 409628941.15585,1.255753664811,0.28430753609132,31394.34179031,0.57042016050268,61035.90687814,0.0023088842733759,31394.626097846,3009.5539365308,3019.1078701585,1273.15 419628941.15585,1.2556789111057,0.28428120329737,31366.955473512,0.57031482934293,61032.273474295,0.0023085266385532,31367.239754715,3009.275189211,3018.5503756038,1273.15 429628941.15585,1.2556063218333,0.28425563964969,31340.368158927,0.57021257476776,61028.745272707,0.0023081794488484,31340.652414567,3009.0045837336,3018.0091647315,1273.15 @@ -174,7 +174,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 759628941.15585,1.2540959818732,0.28372524056857,30788.621557357,0.56809097876615,60955.335198947,0.0023009756927619,30788.905282597,3003.3900134537,3006.7800258804,1273.15 769628941.15585,1.2540693118595,0.28371590021114,30778.903877088,0.5680536173421,60954.038902932,0.0023008488307962,30779.187592989,3003.2911405576,3006.5822801182,1273.15 779628941.15585,1.2540434173902,0.28370683231218,30769.469618489,0.56801734575176,60952.780302252,0.0023007256692856,30769.753325321,3003.1951517864,3006.3903026051,1273.15 -789628941.15585,1.2540182759751,0.28369802892187,30760.310514343,0.56798213219588,60951.55830377,0.0023006061002646,30760.594212372,3003.1019629869,3006.2039250346,1273.15 +789628941.15585,1.2540182759751,0.28369802892187,30760.310514343,0.56798213219588,60951.55830377,0.0023006061002646,30760.594212372,3003.101962987,3006.2039250346,1273.15 799628941.15585,1.2539938657726,0.28368948232248,30751.418538644,0.56794794580354,60950.371845878,0.0023004900189188,30751.702228126,3003.0114924627,3006.0229840137,1273.15 809628941.15585,1.2539701655714,0.28368118502159,30742.785899555,0.56791475660503,60949.219897598,0.0023003773234938,30743.06958074,3002.9236609023,3005.8473209194,1273.15 819628941.15585,1.2539471547722,0.28367312974549,30734.405032572,0.56788253550554,60948.101457701,0.0023002679152048,30734.688705701,3002.8383913092,3005.6767817593,1273.15 @@ -184,17 +184,16 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 855548941.15585,1.2538698877507,0.28364608608667,30706.268034449,0.56777436088669,60944.345894122,0.0022999006024647,30706.551680536,3002.552119088,3005.1042374039,1273.15 865548941.15585,1.2538497946019,0.28363905464985,30698.952263438,0.56774623514372,60943.369266625,0.0022998050998313,30699.235902492,3002.4776874052,3004.955374061,1273.15 875548941.15585,1.2538302860515,0.28363222826935,30691.849816194,0.56771892962587,60942.421053531,0.0022997123822581,30692.133448422,3002.4054263579,3004.8108519884,1273.15 -884548941.15585,1.2538132146933,0.28362625509336,30685.635058405,0.56769503692552,60941.59130017,0.0022996312530668,30685.91868466,3002.3421969565,3004.6843932048,1273.15 -893548941.15585,1.2537965914175,0.28362043904746,30679.583767914,0.56767177274546,60940.783325848,0.0022995522580108,30679.867388353,3002.2806308648,3004.5612610402,1273.15 -903548941.15585,1.253778631659,0.28361415578796,30673.046346193,0.5676466397113,60939.910391786,0.002299466917087,30673.329960349,3002.2141190565,3004.4282374437,1273.15 -913548941.15585,1.2537611943253,0.28360805568389,30666.699469027,0.56762223929873,60939.06285018,0.0022993840637795,30666.983077083,3002.1495460505,3004.2990914515,1273.15 -923548941.15585,1.2537442644477,0.28360213346524,30660.537654984,0.56759855042772,60938.239973482,0.0022993036265138,30660.821257118,3002.086856061,3004.1737114915,1273.15 -933548941.15585,1.2537278273525,0.28359638396732,30654.555532028,0.56757555243956,60937.44104847,0.002299225535146,30654.839128412,3002.0259944169,3004.0519882217,1273.15 -942548941.15585,1.2537134438844,0.28359135307918,30649.321079901,0.56755542889004,60936.741940001,0.0022991572041111,30649.604671254,3001.9727396582,3003.9454787206,1273.15 -951548941.15585,1.253699438073,0.2835864545309,30644.224309818,0.56753583469989,60936.061187539,0.0022990906705237,30644.507896273,3001.9208857909,3003.8417710017,1273.15 -961548941.15585,1.2536843063535,0.28358116246921,30638.718088446,0.56751466645638,60935.325710313,0.0022990187920807,30639.001669609,3001.8648663645,3003.729732166,1273.15 -970548941.15585,1.2536710649887,0.28357653176062,30633.899972034,0.5674961436248,60934.682113777,0.0022989558963125,30634.183548566,3001.8158477297,3003.6316949113,1273.15 -978648941.15585,1.253659445536,0.28357246843924,30629.672196296,0.56747989034177,60934.117350278,0.0022989007069559,30629.955768764,3001.7728352053,3003.5456698755,1273.15 -986748941.15585,1.2536481010887,0.28356850144921,30625.544642383,0.56746402238406,60933.565953415,0.0022988468259821,30625.828210885,3001.7308424019,3003.4616842816,1273.15 -996468941.15585,1.2536348408976,0.28356386475406,30620.720266454,0.56744547560627,60932.921441828,0.0022987838488249,30621.003830318,3001.6817603961,3003.3635202848,1273.15 -1000000000,1.2536301179247,0.28356221332347,30619.001988096,0.56743886988494,60932.691881732,0.0022987614185308,30619.28555031,3001.6642790817,3003.3285576613,1273.15 +885548941.15585,1.2538113451921,0.28362560098701,30684.954495729,0.56769242050053,60941.500433063,0.0022996223688256,30685.23812133,3002.3352728757,3004.6705450454,1273.15 +895548941.15585,1.2537929555598,0.28361916700253,30678.260269178,0.56766668456652,60940.606604982,0.002299534980758,30678.543888345,3002.2671655593,3004.5343304333,1273.15 +905548941.15585,1.2537751011511,0.28361292067951,30671.761274063,0.56764169927825,60939.73879145,0.002299450141505,30672.044886984,3002.2010447442,3004.4020888232,1273.15 +915548941.15585,1.2537577664208,0.28360685654424,30665.451817036,0.56761744274084,60938.896236881,0.0022993677767258,30665.735423892,3002.1368524881,3004.2737043304,1273.15 +925548941.15585,1.2537409362714,0.28360096928212,30659.326370201,0.56759389369593,60938.078207473,0.0022992878142405,30659.609971171,3002.0745325329,3004.1490644391,1273.15 +934548941.15585,1.2537262088504,0.28359581785297,30653.966511783,0.56757328798247,60937.362381176,0.0022992178460123,30654.250107601,3002.0200017805,3004.0400029507,1273.15 +943548941.15585,1.253711868105,0.28359080193638,30648.747635546,0.56755322431916,60936.665349243,0.0022991497183218,30649.031226348,3001.9669055041,3003.9338104141,1273.15 +953548941.15585,1.2536963745104,0.28358538307896,30643.10949934,0.56753154889279,60935.912283079,0.0022990761177301,30643.393084723,3001.9095438741,3003.8190871717,1273.15 +963548941.15585,1.2536813317226,0.28358012217611,30637.635694849,0.56751050528457,60935.181128376,0.0022990046624888,30637.919274972,3001.8538542814,3003.7077080031,1273.15 +973548941.15585,1.2536667268173,0.2835750146829,30632.321494551,0.56749007531485,60934.471256956,0.0022989352908705,30632.605069565,3001.7997886154,3003.5995766876,1273.15 +983548941.15585,1.253652547126,0.28357005614541,30627.162265447,0.56747024116792,60933.782053057,0.0022988679423838,30627.445835503,3001.7472997288,3003.4945989304,1273.15 +993548941.15585,1.2536387803067,0.28356524222564,30622.153495083,0.56745098549177,60933.112916808,0.0022988025581114,30622.437060325,3001.6963417015,3003.3926828912,1273.15 +1000000000,1.2536301135635,0.28356221179854,30619.000401047,0.56743886378522,60932.691669754,0.0022987613978187,30619.283963259,3001.6642629395,3003.3285253769,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv index 0de97bb0b..aef1fdbc2 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv @@ -56,7 +56,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 94.348342739222,0.34996608204217,0.28113195507081,8505.8155143745,0.73431748054654,17010.10141766,0.0056302854704557,8506.0966463296,3443.430865434,4497.1256947736,1473.15 113.21901128707,0.34996241200073,0.28432318688073,8505.80907767,0.73430280361108,17009.923035296,0.0056302024585468,8506.0934008569,3482.5185106299,4497.035809914,1473.15 135.86381354448,0.34995836200114,0.28762483001695,8505.8019745242,0.73428660728884,17009.726185066,0.0056301108524664,8506.0895993542,3522.9585235023,4496.9366199875,1473.15 -163.03757625338,0.34995389817153,0.29094136504749,8505.7941455086,0.73426875617954,17009.509220627,0.0056300098862498,8506.0850868736,3563.5809390068,4496.8272957723,1473.15 +163.03757625338,0.34995389817153,0.29094136504749,8505.7941455086,0.73426875617954,17009.509220627,0.0056300098862498,8506.0850868737,3563.5809390068,4496.8272957723,1473.15 195.64609150405,0.34994898250102,0.29415658449851,8505.7855239276,0.73424909834213,17009.270294462,0.0056298987003404,8506.0796805121,3602.9623956397,4496.706906747,1473.15 234.77630980486,0.34994356782997,0.29714318973201,8505.7760270303,0.73422744526222,17009.007114376,0.0056297762282722,8506.07317022,3639.5436823217,4496.5742984071,1473.15 281.73257176583,0.34993758789955,0.29977781471223,8505.7655385555,0.73420353206653,17008.716459858,0.0056296409716212,8506.0653163702,3671.8137562571,4496.427848609,1473.15 @@ -76,11 +76,11 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 3617.2757054731,0.34961199628495,0.30570082112598,8505.1942640478,0.73290214449218,16992.89107943,0.0056222785128445,8505.4999648689,3744.3614077546,4488.4578578972,1473.15 4340.7318465678,0.34954238360585,0.30563128373885,8505.0720748299,0.73262406499421,16989.507555163,0.0056207049030473,8505.3777061136,3743.5096825031,4486.7548363995,1473.15 5208.8792158813,0.3494589757503,0.30554796864756,8504.9256487076,0.73229095344942,16985.453516343,0.0056188196871211,8505.2311966762,3742.4892017226,4484.7147862482,1473.15 -6250.6560590576,0.34935906934584,0.30544821571883,8504.7502261132,0.73189205823355,16980.597565555,0.0056165619041508,8505.0556743289,3741.2673829023,4482.271862074,1473.15 -7500.7882708691,0.34923944461106,0.30532881896706,8504.5401338484,0.7314145881606,16974.783205321,0.0056138589929051,8504.8454626674,3739.8049576857,4479.3477277718,1473.15 +6250.6560590576,0.34935906934584,0.30544821571883,8504.7502261132,0.73189205823356,16980.597565555,0.0056165619041508,8505.0556743289,3741.2673829023,4482.271862074,1473.15 +7500.7882708691,0.34923944461106,0.30532881896706,8504.5401338484,0.7314145881606,16974.783205321,0.005613858992905,8504.8454626674,3739.8049576857,4479.3477277718,1473.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv index 00c35c489..597b966da 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv @@ -118,242 +118,242 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1242.0862147249,0.3496484012168,0.54509267521103,8505.2582601648,1.4156518135511,16994.660541143,0.0108592592775,8505.80335284,7129.7559751251,9258.2898609444,1573.15 1445.4840174204,0.34960772203291,0.54505844680522,8505.1868865711,1.4153495945335,16992.683329409,0.010857572619625,8505.7319450179,7129.308271107,9256.3133641534,1573.15 1689.561380655,0.34955896690167,0.54496104993561,8505.1013388328,1.4149874170979,16990.313586256,0.01085555121348,8505.6462998828,7128.0343300973,9253.944742401,1573.15 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+937817764.83456,0.25204041062891,0.38231693425212,6134.2908535949,0.76473571483054,12250.424158618,0.0069093280024595,6134.6731705292,5000.6660708112,5001.3321405334,1573.15 +947537764.83456,0.25203860396656,0.38231421260467,6133.7617220337,0.76472482824968,12250.336345795,0.0069092544063588,6134.1440362463,5000.6304719433,5001.260942856,1573.15 +957537764.83456,0.25203684574606,0.38231156394123,6133.246779617,0.76471423360457,12250.250887487,0.0069091827834778,6133.629091181,5000.5958276987,5001.1916544233,1573.15 +967537764.83456,0.25203518403923,0.38230906067834,6132.7601052915,0.76470422056119,12250.170120227,0.0069091150920838,6133.1424143522,5000.5630852782,5001.1261696359,1573.15 +976537764.83456,0.25203376683786,0.38230692575453,6132.3450419003,0.76469568087293,12250.101237154,0.0069090573608066,6132.7273488261,5000.535160695,5001.0703205151,1573.15 +985537764.83456,0.25203241999685,0.38230489682935,6131.9505862783,0.76468756517885,12250.035773947,0.0069090024956753,6132.3328911751,5000.5086225629,5001.0172442942,1573.15 +995537764.83456,0.25203100158275,0.38230276008961,6131.5351697077,0.76467901822686,12249.966831929,0.0069089447148654,6131.9174724678,5000.4806742274,5000.961347669,1573.15 +1000000000,0.25203039435644,0.38230184534818,6131.3573292447,0.76467535926414,12249.937317695,0.0069089199787486,6131.73963109,5000.4687095039,5000.9374182415,1573.15 From a1e8185535e3606b4ed6578232b7710ea18b9712 Mon Sep 17 00:00:00 2001 From: Bowers Date: Sat, 29 Aug 2026 13:32:41 -0600 Subject: [PATCH 33/34] Had to rebase to be able to fix gold files --- .../gold/YHx_PCT_T1273_P3e2_out.csv | 626 +++++++++--------- .../gold/YHx_PCT_T1273_P3e3_out.csv | 61 +- .../gold/YHx_PCT_T1473_P3e3_out.csv | 156 ++--- .../gold/YHx_PCT_T1573_P5e3_out.csv | 500 +++++++------- 4 files changed, 685 insertions(+), 658 deletions(-) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 1aba0d7e3..3df1385bf 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -1,7 +1,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory,concentration_H_encl_2_inventory,concentration_H_enclosure_1_at_interface,concentration_H_enclosure_2_at_interface,concentration_ratio_H2,mass_conservation_sum_encl1_encl2,pressure_H2_enclosure_1,pressure_H2_enclosure_1_at_interface,temperature 0,0.25,0.028340499165705,6075.625,0.056680998331411,12151.25,0.00051419400971743,6075.6533404992,300,300,1273.15 0.1,0.25000048300455,0.027474238768376,6075.6258470879,0.034190043641246,12151.273476436,0.00031016212076567,6075.6533213267,290.83015024968,180.96034640042,1273.15 -0.22,0.25000050746635,0.027469275987307,6075.6258899888,0.03418981221868,12151.274665402,0.00031016000619342,6075.6533592647,290.77761644242,180.95912153192,1273.15 +0.22,0.25000050746635,0.027469275987307,6075.6258899888,0.034189812218681,12151.274665402,0.00031016000619342,6075.6533592647,290.77761644242,180.95912153192,1273.15 0.364,0.2500005363013,0.0274454151402,6075.6259405592,0.03418991053573,12151.276066925,0.00031016088021012,6075.6533859743,290.52503605947,180.95964190234,1273.15 0.5368,0.25000057029292,0.027412803136527,6075.6260001733,0.034189925669152,12151.277719088,0.00031016099641039,6075.6534129765,290.17981980042,180.95972200019,1273.15 0.74416,0.25000061025772,0.027372873023182,6075.6260702632,0.034189943456747,12151.279661576,0.00031016113298325,6075.6534431362,289.75713726636,180.959816146,1273.15 @@ -10,7 +10,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1.64990848,0.25000077536171,0.027206597431684,6075.6263598208,0.034190016971271,12151.287686456,0.00031016169746784,6075.6535664182,287.99701733489,180.96020524213,1273.15 2.079890176,0.25000084895308,0.027133512758851,6075.6264888846,0.034190049752951,12151.291263364,0.00031016194920318,6075.6536223973,287.22337528569,180.96037874832,1273.15 2.5958682112,0.25000093370938,0.02705031164082,6075.6266375293,0.034190087518276,12151.295382944,0.00031016223922274,6075.6536878409,286.34264501827,180.96057863185,1273.15 -3.21504185344,0.25000103082086,0.026956156899263,6075.6268078425,0.034190130801523,12151.300103048,0.00031016257163494,6075.6537639994,285.34596453279,180.96080772051,1273.15 +3.21504185344,0.25000103082086,0.026956156899263,6075.6268078425,0.034190130801524,12151.300103048,0.00031016257163494,6075.6537639994,285.34596453279,180.96080772051,1273.15 3.958050224128,0.25000114150237,0.026850142198375,6075.6270019546,0.034190180148686,12151.305482722,0.00031016295063922,6075.6538520968,284.22373975897,180.96106890414,1273.15 4.8496602689536,0.25000126699252,0.026731236400862,6075.627222038,0.034190236116987,12151.311582171,0.00031016338052215,6075.6539532744,282.96505553306,180.96136513199,1273.15 5.9195923227443,0.25000140856421,0.026598210825911,6075.6274703252,0.034190299279311,12151.318463263,0.00031016386569108,6075.654068536,281.55690558299,180.96169943621,1273.15 @@ -50,17 +50,17 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 340.51581081007,0.25001526154091,0.022719293618993,6075.6517661735,0.034196495443273,12151.991787196,0.00031021148084499,6075.6744854671,240.49640219272,180.99449436297,1273.15 349.13318688289,0.25001555818234,0.022719302099708,6075.6522864479,0.034196628165002,12152.006205453,0.00031021250078982,6075.67500575,240.49649196582,180.99519682975,1273.15 357.75056295571,0.25001585481841,0.022719316415452,6075.6528067134,0.03419676088442,12152.020623449,0.0003102135207159,6075.6755260298,240.49664350596,180.9958992843,1273.15 -368.0914142431,0.25001621077564,0.022719339400393,6075.6534310221,0.034196920145124,12152.03792475,0.00031021474460595,6075.6761503615,240.49688681439,180.99674221603,1273.15 +368.0914142431,0.25001621077564,0.022719339400393,6075.6534310222,0.034196920145124,12152.03792475,0.00031021474460595,6075.6761503616,240.49688681439,180.99674221603,1273.15 380.50043578796,0.25001663791679,0.022719373129291,6075.6541801805,0.034197111254765,12152.058685946,0.00031021621324751,6075.6768995536,240.49724385359,180.99775371712,1273.15 395.39126164179,0.25001715047677,0.022719419799748,6075.6550791554,0.034197340582357,12152.083598923,0.00031021797558413,6075.6777985752,240.49773788643,180.9989674974,1273.15 413.26025266639,0.25001776553685,0.022719481638041,6075.6561579067,0.034197615770479,12152.113493918,0.00031022009034586,6075.6788773883,240.49839247927,181.00042400732,1273.15 427.32886667988,0.2500182497776,0.022719533332096,6075.6570072161,0.034197832428115,12152.13703044,0.00031022175531037,6075.6797267494,240.4989396897,181.00157072832,1273.15 439.99061929202,0.25001868558844,0.022719581296646,6075.6577715855,0.034198027417563,12152.158213026,0.00031022325375756,6075.6804911668,240.49944742122,181.00260276438,1273.15 449.22103694627,0.2500190032912,0.022719616843212,6075.6583288057,0.034198169563491,12152.173654969,0.00031022434611362,6075.6810484226,240.49982370147,181.00335511137,1273.15 -458.45145460052,0.25001932099123,0.022719652708026,6075.6588860218,0.034198311708294,12152.189096779,0.0003102254384599,6075.6816056745,240.50020335054,181.0041074524,1273.15 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497.1305967389,0.25002065225268,0.022719804678159,6075.6612209362,0.034198907340058,12152.253802741,0.00031023001572469,6075.6839407408,240.50181203921,181.00725999972,1273.15 510.0502277212,0.25002109691127,0.022719855691955,6075.6620008303,0.034199106289174,12152.275415373,0.000310231544589,6075.684720686,240.50235204871,181.00831299343,1273.15 522.60810903599,0.25002152911459,0.022719905306664,6075.6627588801,0.03419929966573,12152.296422615,0.00031023303062774,6075.6854787854,240.50287724809,181.00933649281,1273.15 @@ -70,7 +70,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 558.15680876734,0.25002275256476,0.022720045713304,6075.6649047192,0.034199847063188,12152.35588841,0.00031023723719579,6075.6876247649,240.50436353074,181.01223374661,1273.15 567.05517277243,0.25002305880642,0.022720080822502,6075.6654418454,0.034199984082406,12152.370773286,0.00031023829014045,6075.6881619262,240.50473518119,181.01295895905,1273.15 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+84714.694089333,0.25281275564953,0.023033117928135,6080.583428812,0.03545189270327,12287.963988345,0.00031981546543661,6080.6064619299,243.81840764478,187.639034669,1273.15 +85035.335455522,0.25282298871898,0.023034269466664,6080.6015656506,0.035456498741414,12288.461366686,0.00031985054380959,6080.6245999201,243.83059732276,187.66341341115,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv index 948770a0f..293388ddb 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv @@ -66,17 +66,17 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 58420.602881363,1.3960121357104,0.34883383756248,34241.904962107,0.82849811040593,67853.169856206,0.0031805809371413,34242.253795945,3692.6008485899,4385.0574343897,1273.15 70104.823457636,1.3934398363199,0.34731641557524,34237.356133722,0.82242939600624,67728.143244327,0.0031601961528429,34237.703450138,3676.5380900085,4352.9370700082,1273.15 84125.888149163,1.3904400627151,0.34556615281487,34232.041902833,0.81542945123905,67582.339248268,0.0031366768811727,34232.387468986,3658.0105818994,4315.8879090552,1273.15 -100951.165779,1.3869603620039,0.34356154517996,34225.863913699,0.80741226533114,67413.208395199,0.0031097311498827,34226.207475244,3636.7906913479,4273.4547155128,1273.15 +100951.165779,1.3869603620039,0.34356154517996,34225.863913699,0.80741226533113,67413.208395199,0.0031097311498827,34226.207475244,3636.7906913478,4273.4547155128,1273.15 121141.49893479,1.382949101605,0.34128433041003,34218.722804273,0.79830479077709,67218.241083512,0.0030791097120494,34219.064088604,3612.6851021349,4225.2508650753,1273.15 -145369.89872175,1.3783587701281,0.33872166107704,34210.523141742,0.78805563395494,66995.128022078,0.0030446352243015,34210.861863403,3585.5578170647,4171.0043426576,1273.15 -174443.9784661,1.3731503934879,0.33586863233793,34201.180068197,0.77664516488135,66741.974875479,0.003006236311701,34201.51593683,3555.3569156365,4110.6112510952,1273.15 -209332.87415933,1.3672991179689,0.33273100734103,34190.627706913,0.76409641790002,66457.573628877,0.0029639844656002,34190.96043792,3522.1434039913,4044.1935060797,1273.15 -251199.54899119,1.3608008624234,0.32932787984748,34178.829129062,0.75048574180513,66141.725918089,0.0029181303265481,34179.158456942,3486.1194002468,3972.1552049088,1273.15 +145369.89872175,1.3783587701281,0.33872166107704,34210.523141742,0.78805563395493,66995.128022078,0.0030446352243015,34210.861863403,3585.5578170647,4171.0043426576,1273.15 +174443.9784661,1.3731503934879,0.33586863233793,34201.180068197,0.77664516488135,66741.974875478,0.003006236311701,34201.51593683,3555.3569156365,4110.6112510952,1273.15 +209332.87415933,1.3672991179689,0.33273100734103,34190.627706913,0.76409641790002,66457.573628877,0.0029639844656001,34190.96043792,3522.1434039912,4044.1935060797,1273.15 +251199.54899119,1.3608008624234,0.32932787984747,34178.829129062,0.75048574180513,66141.725918089,0.0029181303265481,34179.158456942,3486.1194002468,3972.1552049088,1273.15 301439.55878943,1.3536797154735,0.32569391407087,34165.787308552,0.73595175965081,65795.602570589,0.0028691345397621,34166.113002466,3447.6518444494,3895.2300487779,1273.15 -361727.57054731,1.3459954478938,0.32188073184238,34151.555998936,0.7207009188267,65422.108744877,0.0028176873774357,34151.877879667,3407.2871824913,3814.5107181042,1273.15 +361727.57054731,1.3459954478938,0.32188073184237,34151.555998936,0.7207009188267,65422.108744877,0.0028176873774357,34151.877879667,3407.2871824913,3814.5107181041,1273.15 434073.18465678,1.3378501392368,0.31795700442707,34136.248878884,0.70500786069196,65026.206017606,0.0027647110701894,34136.566835889,3365.7523380374,3731.450828917,1273.15 520887.92158813,1.3293925196971,0.31400686934652,34120.044698371,0.68920909097237,64615.123419879,0.0027113395445887,34120.35870524,3323.9379537093,3647.8314316692,1273.15 -625065.60590576,1.3208182753481,0.31012643101527,34103.185634764,0.67368898574506,64198.372273296,0.0026588720493171,34103.495761195,3282.8613483691,3565.6869440057,1273.15 +625065.60590576,1.3208182753481,0.31012643101527,34103.185634764,0.67368898574506,64198.372273296,0.002658872049317,34103.495761195,3282.8613483691,3565.6869440057,1273.15 750078.82708691,1.3123643745085,0.30641829503557,34085.965820959,0.6588579318758,63787.470422987,0.0026086997028308,34086.272239254,3243.6086595789,3487.1894529283,1273.15 900094.69250429,1.3042956207375,0.30298429472673,34068.707305585,0.64512323573274,63395.288645946,0.0025622068775021,34069.010289879,3207.257849855,3414.4947410457,1273.15 1080113.7310052,1.2968823642713,0.29991677379616,34051.721912731,0.63285425549594,63034.967315406,0.0025206522754049,34052.021829505,3174.7864288758,3349.5577395921,1273.15 @@ -85,12 +85,12 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 1866436.8911769,1.2806896103996,0.29349520814062,34004.248523336,0.60717008841008,62247.918513471,0.0024335930221895,34004.542018544,3106.8105726498,3213.6171183506,1273.15 2239724.3694123,1.2775818099555,0.29230492387406,33989.389406202,0.60240929305849,62096.863872885,0.0024174462645112,33989.681711126,3094.2107494117,3188.4192804945,1273.15 2687669.3432947,1.2754709167118,0.29150398208357,33974.395143388,0.59920573414481,61994.263906777,0.0024065794663641,33974.68664737,3085.7323335679,3171.4635510191,1273.15 -3225203.3119537,1.2741176384068,0.29099368335443,33958.61551299,0.59716464896939,61928.487814764,0.0023996552502254,33958.906506673,3080.3305367313,3160.6605381814,1273.15 -3870244.0743444,1.2732450127604,0.29066594415439,33941.315435362,0.59585373842112,61886.073845218,0.0023952078308435,33941.606101306,3076.8612343934,3153.7221783067,1273.15 +3225203.3119537,1.2741176384068,0.29099368335443,33958.61551299,0.59716464896939,61928.487814764,0.0023996552502253,33958.906506673,3080.3305367313,3160.6605381814,1273.15 +3870244.0743444,1.2732450127604,0.29066594415439,33941.315435362,0.59585373842111,61886.073845218,0.0023952078308435,33941.606101306,3076.8612343934,3153.7221783067,1273.15 4644292.9892133,1.2726003918067,0.29042449965937,33921.776342598,0.59488797328568,61854.742043764,0.0023919312287471,33922.066767098,3074.3054096677,3148.6105968392,1273.15 5573151.687056,1.2720023663956,0.29020100735757,33899.37435196,0.59399400470077,61825.67501866,0.0023888981175316,33899.664552968,3071.9396189261,3143.8790186495,1273.15 6687782.1244672,1.2713553672169,0.28995975025534,33873.607231437,0.59302897593703,61794.227623576,0.0023856238050879,33873.897191188,3069.3857778576,3138.7713346347,1273.15 -8025338.6493606,1.2706325314424,0.2896908728153,33844.07051367,0.59195346834757,61759.094190758,0.0023819745153615,33844.360204543,3066.539560099,3133.0789106066,1273.15 +8025338.6493606,1.2706325314424,0.2896908728153,33844.07051367,0.59195346834756,61759.094190758,0.0023819745153615,33844.360204543,3066.539560099,3133.0789106066,1273.15 9630406.4792327,1.2698439216371,0.28939831929567,33810.409340934,0.59078325848934,61720.763811169,0.0023780037431085,33810.698739253,3063.4427178249,3126.8852483952,1273.15 11556487.875079,1.2690099124038,0.2890898186958,33772.276808373,0.58954926100636,61680.226792388,0.0023738163586696,33772.565898191,3060.1770668065,3120.3539723805,1273.15 13867785.550095,1.2681488277139,0.28877226519435,33729.312332639,0.58827905176055,61638.373771034,0.0023695059178866,33729.601104904,3056.8155857727,3113.6310355063,1273.15 @@ -135,7 +135,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 369628941.15585,1.2560756483794,0.28442103834256,31512.369153271,0.57087416943846,61051.556889479,0.0023104257757776,31512.653574309,3010.7554212037,3021.5108391383,1273.15 379628941.15585,1.2559915691501,0.28439138707391,31481.538905489,0.57075556438197,61047.470218539,0.0023100230762417,31481.823296876,3010.4415459773,3020.8830887811,1273.15 389628941.15585,1.2559099260019,0.284362603398,31451.608347681,0.57064042969587,61043.501953322,0.002309632158467,31451.892710285,3010.1368547041,3020.2737063276,1273.15 -399628941.15585,1.2558306475418,0.28433466140459,31422.551155301,0.57052866173926,61039.648623771,0.0023092526706666,31422.835489962,3009.8410731099,3019.6821432294,1273.15 +399628941.15585,1.2558306475418,0.28433466140459,31422.5511553,0.57052866173926,61039.648623771,0.0023092526706666,31422.835489962,3009.8410731099,3019.6821432294,1273.15 409628941.15585,1.255753664811,0.28430753609132,31394.34179031,0.57042016050268,61035.90687814,0.0023088842733759,31394.626097846,3009.5539365308,3019.1078701585,1273.15 419628941.15585,1.2556789111057,0.28428120329737,31366.955473512,0.57031482934293,61032.273474295,0.0023085266385532,31367.239754715,3009.275189211,3018.5503756038,1273.15 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+774883754.35958,0.28329534646446,0.2450520500854,6918.9875837172,0.49035032393221,13769.570314905,0.0041787488729942,6919.2326357673,3001.5079313535,3003.0158611433,1473.15 +784883754.35958,0.28328873261054,0.24504648720667,6917.281390041,0.49032807242884,13769.248848535,0.004178608023912,6917.5264365283,3001.4397947082,3002.8795879234,1473.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv index 597b966da..b58447ca7 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1573_P5e3_out.csv @@ -110,7 +110,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 461.61634216392,0.34980991426852,0.53561292271197,8505.5416067481,1.4168520495494,17002.510883021,0.010865956747959,8506.0772196708,7005.7617901056,9266.1393424817,1573.15 508.92017034723,0.34979917707918,0.5379177230629,8505.5227722114,1.4167722444096,17001.989001934,0.010865511471881,8506.0606899344,7035.9083409965,9265.6174209824,1573.15 565.68476416719,0.34978667264611,0.53998559044498,8505.5008372782,1.4166793067291,17001.381223964,0.010864992913806,8506.0408228686,7062.9558330902,9265.0096133446,1573.15 -633.80227675115,0.34977206772447,0.54173316708371,8505.4752171949,1.4165707610567,17000.671351748,0.010864387257396,8506.0169503619,7085.8139552932,9264.2997302443,1573.15 +633.80227675115,0.34977206772447,0.54173316708371,8505.4752171949,1.4165707610567,17000.671351748,0.010864387257396,8506.0169503619,7085.8139552932,9264.2997302444,1573.15 715.54329185189,0.34975493920393,0.54310381749875,8505.4451694952,1.4164434646739,16999.838820007,0.010863676961204,8505.9882733127,7103.7419213638,9263.4672184647,1573.15 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+964588929.47853,0.25203566629701,0.38230978717033,6132.9013469559,0.76470712652675,12250.193560366,0.0069091347373767,6133.283656743,5000.5725877185,5001.1451745008,1573.15 +974588929.47853,0.25203406935711,0.38230738148009,6132.4336422537,0.76469750377367,12250.115941102,0.006909069684271,6132.8159496352,5000.5411215383,5001.0822421919,1573.15 +984588929.47853,0.25203256016744,0.38230510798665,6131.9916386471,0.76468840980735,12250.042586938,0.0069090082056895,6132.3739437551,5000.5113844785,5001.0227681211,1573.15 +993588929.47853,0.25203127306986,0.38230316906515,6131.6146811354,0.7646806541277,12249.98002756,0.0069089557742255,6131.9969843045,5000.4860235853,5000.9720463761,1573.15 +1000000000,0.25203039560658,0.38230184723142,6131.3576953751,0.76467536679708,12249.937378458,0.0069089200296744,6131.7399972223,5000.4687341364,5000.9374675065,1573.15 From d5f50c948af7f5e35560474edf78bb2933f207bc Mon Sep 17 00:00:00 2001 From: Bowers Date: Mon, 31 Aug 2026 09:46:46 -0600 Subject: [PATCH 34/34] Lowing convergance criteria and replacing gold files --- .../gold/YHx_PCT_T1273_P3e2_out.csv | 585 ++++++----------- .../gold/YHx_PCT_T1273_P3e3_out.csv | 53 +- .../gold/YHx_PCT_T1473_P3e3_out.csv | 274 ++++---- .../gold/YHx_PCT_T1573_P5e3_out.csv | 591 +++++++----------- test/tests/yttrium_hydrogen_system/tests | 4 + 5 files changed, 573 insertions(+), 934 deletions(-) diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv index 3df1385bf..e982ea849 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e2_out.csv @@ -4,399 +4,196 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 0.22,0.25000050746635,0.027469275987307,6075.6258899888,0.034189812218681,12151.274665402,0.00031016000619342,6075.6533592647,290.77761644242,180.95912153192,1273.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv @@ -102,21 +102,21 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 41408986.761007,1.2631267836078,0.28693953200774,33346.127135962,0.58094813755809,61394.277317258,0.0023446251433148,33346.414075494,3037.4150821765,3074.8301264631,1273.15 49690784.213209,1.2623919150434,0.28667409258908,33256.361713306,0.57988638140528,61358.559030683,0.0023410211293941,33256.648387398,3034.6052577928,3069.2104857507,1273.15 59628941.15585,1.2616959076823,0.28642333021481,33157.396696577,0.57888333312536,61324.729592898,0.002337616288943,33157.683119907,3031.9507981151,3063.9015728375,1273.15 -69628941.15585,1.2611379635237,0.28622275876604,33065.4646708,0.57808104816348,61297.610717068,0.0023348928663923,33065.750893559,3029.8276373945,3059.6552558062,1273.15 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-139628941.15585,1.2589872527387,0.28545333358126,32548.36780261,0.57500334954492,61193.075419365,0.002324444785062,32548.653255944,3021.6828424111,3043.3656770629,1273.15 +139628941.15585,1.2589872527387,0.28545333358126,32548.367802611,0.57500334954492,61193.075419365,0.002324444785062,32548.653255944,3021.6828424111,3043.3656770629,1273.15 149628941.15585,1.2587926018177,0.28538398681892,32486.184682113,0.5747259625964,61183.614411351,0.0023235030756753,32486.4700661,3020.9487682305,3041.8975292355,1273.15 159628941.15585,1.2586106221034,0.28531919778217,32426.113970032,0.57446680653189,61174.769287337,0.0023226232523699,32426.39928923,3020.2629401189,3040.5258734489,1273.15 169628941.15585,1.2584390809664,0.28525816354427,32368.01519416,0.57422266964907,61166.431530374,0.002321794412795,32368.300452324,3019.6168586486,3039.2337108723,1273.15 179628941.15585,1.2582763011557,0.28520028103719,32311.772809186,0.5739911396792,61158.519617674,0.0023210083683136,32312.058009467,3019.004140008,3038.0082739004,1273.15 189628941.15585,1.2581210173347,0.28514509526364,32257.289988257,0.57377039663561,61150.972047551,0.0023202589408413,32257.575133352,3018.4199677968,3036.8399297458,1273.15 199628941.15585,1.2579722688868,0.28509226067204,32204.48402353,0.57355905831384,61143.742129243,0.0023195414383975,32204.769115791,3017.8606841586,3035.7213627057,1273.15 -209628941.15585,1.2578293203724,0.28504151253679,32153.282925138,0.57335606581289,61136.794116699,0.0023188522665012,32153.56796665,3017.3234868253,3034.6469682512,1273.15 +209628941.15585,1.2578293203724,0.28504151253679,32153.282925138,0.57335606581289,61136.794116699,0.0023188522665012,32153.567966651,3017.3234868253,3034.6469682512,1273.15 219628941.15585,1.2576916027799,0.28499264584619,32103.622908352,0.57316059908695,61130.100353116,0.0023181886415027,32103.907900998,3016.8062056337,3033.6124060609,1273.15 229628941.15585,1.2575586702497,0.28494549976606,32055.446536502,0.57297201480008,61123.639167486,0.0023175483796231,32055.731482001,3016.3071380642,3032.6142710998,1273.15 239628941.15585,1.2574301682295,0.2848999462173,32008.701346883,0.57278980063635,61117.393326796,0.0023169297418519,32008.986246829,3015.8249283279,3031.6498517931,1273.15 @@ -131,11 +131,11 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 329628941.15585,1.2564378537326,0.28454887466837,31645.242855499,0.57138551466349,61069.161880675,0.0023121619311069,31645.527404374,3012.1086400556,3024.2172764281,1273.15 339628941.15585,1.2563432581924,0.28451547233342,31610.533738341,0.57125190534419,61064.564064442,0.0023117082935646,31610.818253813,3011.7550576989,3023.5101118232,1273.15 349628941.15585,1.2562514142395,0.2844830523587,31576.838134174,0.57112222546515,61060.09998911,0.002311267995958,31577.122617227,3011.4118741735,3022.8237448774,1273.15 -359628941.15585,1.2561622377424,0.284451584105,31544.126232319,0.5709963524696,61055.765565467,0.0023108406223105,31544.410683903,3011.0787651463,3022.1575269247,1273.15 +359628941.15585,1.2561622377424,0.284451584105,31544.126232319,0.5709963524696,61055.765565467,0.0023108406223105,31544.410683904,3011.0787651463,3022.1575269247,1273.15 369628941.15585,1.2560756483794,0.28442103834256,31512.369153271,0.57087416943846,61051.556889479,0.0023104257757776,31512.653574309,3010.7554212037,3021.5108391383,1273.15 379628941.15585,1.2559915691501,0.28439138707391,31481.538905489,0.57075556438197,61047.470218539,0.0023100230762417,31481.823296876,3010.4415459773,3020.8830887811,1273.15 389628941.15585,1.2559099260019,0.284362603398,31451.608347681,0.57064042969587,61043.501953322,0.002309632158467,31451.892710285,3010.1368547041,3020.2737063276,1273.15 -399628941.15585,1.2558306475418,0.28433466140459,31422.5511553,0.57052866173926,61039.648623771,0.0023092526706666,31422.835489962,3009.8410731099,3019.6821432294,1273.15 +399628941.15585,1.2558306475418,0.28433466140459,31422.551155301,0.57052866173926,61039.648623771,0.0023092526706666,31422.835489962,3009.8410731099,3019.6821432294,1273.15 409628941.15585,1.255753664811,0.28430753609132,31394.34179031,0.57042016050268,61035.90687814,0.0023088842733759,31394.626097846,3009.5539365308,3019.1078701585,1273.15 419628941.15585,1.2556789111057,0.28428120329737,31366.955473512,0.57031482934293,61032.273474295,0.0023085266385532,31367.239754715,3009.275189211,3018.5503756038,1273.15 429628941.15585,1.2556063218333,0.28425563964969,31340.368158927,0.57021257476776,61028.745272707,0.0023081794488484,31340.652414567,3009.0045837336,3018.0091647315,1273.15 @@ -151,7 +151,7 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 529628941.15585,1.254986579204,0.28403765447062,31113.629796252,0.56934063418418,60998.622682209,0.0023052188717495,31113.913833906,3006.6970889595,3013.3941758856,1273.15 539628941.15585,1.2549340483472,0.28401919961543,31094.432420808,0.56926681477467,60996.069419916,0.0023049682231662,31094.716440007,3006.501734018,3013.0034660621,1273.15 549628941.15585,1.2548830408916,0.28400128325319,31075.795021662,0.5691951493366,60993.590202536,0.0023047248877947,31076.079022945,3006.3120793249,3012.6241567335,1273.15 -559628941.15585,1.2548335128883,0.28398388965907,31057.701260072,0.56912557497069,60991.182893934,0.0023044886521042,31057.985243961,3006.127958424,3012.2559149878,1273.15 +559628941.15585,1.2548335128883,0.28398388965907,31057.701260072,0.56912557497069,60991.182893934,0.0023044886521042,31057.985243962,3006.127958424,3012.2559149878,1273.15 569628941.15585,1.2547854216453,0.28396700356889,31040.135274371,0.56905803062027,60988.845419069,0.0023042593088175,31040.419241375,3005.9492097357,3011.8984176656,1273.15 579628941.15585,1.2547387256917,0.28395061016535,31023.081665994,0.56899245701611,60986.575762245,0.0023040366567242,31023.365616604,3005.7756764104,3011.5513510678,1273.15 589628941.15585,1.2546933847429,0.28393469506472,31006.52548592,0.56892879662326,60984.371965428,0.0023038205005001,31006.809420615,3005.6072061883,3011.2144106748,1273.15 @@ -180,21 +180,20 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 819628941.15585,1.2539471547722,0.28367312974549,30734.405032572,0.56788253550554,60948.101457701,0.0023002679152048,30734.688705701,3002.8383913092,3005.6767817593,1273.15 829628941.15585,1.2539248133704,0.2836653094328,30726.268593889,0.56785125425955,60947.015553866,0.0023001616981507,30726.552259198,3002.7556089351,3005.5112170362,1273.15 839628941.15585,1.253903121939,0.28365771722828,30718.369453955,0.56782088544605,60945.961241847,0.0023000585792293,30718.653111672,3002.6752412131,3005.3504816166,1273.15 -847728941.15585,1.2538860162905,0.28365173050386,30712.140679364,0.56779693855204,60945.129821802,0.002299977266223,30712.424331094,3002.6118683941,3005.2237359979,1273.15 -855018941.15585,1.2538709678858,0.28364646408555,30706.661318363,0.56777587288197,60944.398394089,0.0022999057365328,30706.944964827,3002.5561204171,3005.1122400609,1273.15 -862308941.15585,1.2538562402623,0.28364131020245,30701.299028733,0.56775525735275,60943.68255795,0.0022998357352859,30701.582670043,3002.5015636883,3005.0031266199,1273.15 -871056941.15585,1.2538389800901,0.28363527040592,30695.014984199,0.5677310981703,60942.843627281,0.0022997537013103,30695.298619469,3002.4376290713,3004.8752574054,1273.15 -881056941.15585,1.2538197871412,0.28362855471443,30688.027689097,0.56770423540842,60941.910753999,0.0022996624871091,30688.311317652,3002.366539729,3004.7330787423,1273.15 -891056941.15585,1.2538011521287,0.28362203468583,30681.243947748,0.56767815529798,60941.004999217,0.0022995739303928,30681.527569783,3002.2975215875,3004.5950424804,1273.15 -900056941.15585,1.2537848450589,0.28361632951365,30675.308003114,0.56765533461273,60940.212394089,0.002299496441221,30675.591619444,3002.237129156,3004.4742576357,1273.15 -909056941.15585,1.2537689659975,0.28361077440198,30669.528172644,0.56763311416943,60939.44059231,0.0022994209901697,30669.811783419,3002.1783251988,3004.3566497392,1273.15 -919056941.15585,1.2537518103109,0.28360477302986,30663.284011084,0.5676091086846,60938.606740162,0.0022993394778403,30663.567615857,3002.1147973256,3004.2295940122,1273.15 -929056941.15585,1.2537351536956,0.28359894659235,30657.22184333,0.56758580293811,60937.797145374,0.0022992603414766,30657.505442276,3002.053121233,3004.1062418457,1273.15 -939056941.15585,1.2537189818541,0.28359329005764,30651.336435593,0.5675631768027,60937.01111302,0.0022991835127387,30651.620028883,3001.9932436562,3003.9864867104,1273.15 -949056941.15585,1.2537032807678,0.28358779849342,30645.622657445,0.56754121054915,60936.247961718,0.0022991089246386,30645.906245244,3001.9351123842,3003.870224184,1273.15 -959056941.15585,1.2536880367781,0.28358246709534,30640.075511514,0.56751988496008,60935.507027598,0.0022990365119257,30640.359093981,3001.8786765601,3003.7573525531,1273.15 -969056941.15585,1.2536732366068,0.28357729119387,30634.690140613,0.56749918135736,60934.787665276,0.0022989662111802,30634.973717904,3001.8238867545,3003.6477729585,1273.15 -979056941.15585,1.2536588673554,0.28357226625394,30629.461827358,0.56747908160067,60934.089247811,0.0022988979608086,30629.745399624,3001.770694961,3003.5413893876,1273.15 -989056941.15585,1.2536449164972,0.28356738787218,30624.38599134,0.5674595680766,60933.411166348,0.0022988317010059,30624.669558728,3001.7190545675,3003.4381086164,1273.15 -999056941.15585,1.2536313718681,0.28356265177352,30619.458185546,0.56744062368486,60932.75282965,0.0022987673737094,30619.741748198,3001.6689203201,3003.3378401368,1273.15 -1000000000,1.2536301153887,0.28356221243675,30619.001065052,0.56743886633803,60932.69175847,0.002298761406487,30619.284627264,3001.6642696952,3003.3285388884,1273.15 +849628941.15585,1.2538820616124,0.28365034647675,30710.700691222,0.56779140244444,60944.937604672,0.0022999584680559,30710.984341568,3002.5972176947,3005.1944346036,1273.15 +859628941.15585,1.2538616140699,0.28364319071734,30703.255586072,0.56776277941113,60943.943751866,0.0022998612768835,30703.539229263,3002.5214699878,3005.0429392128,1273.15 +869628941.15585,1.2538417615201,0.28363624367771,30696.027614925,0.56773499125686,60942.978818686,0.0022997669205261,30696.311251169,3002.4479316963,3004.8958626523,1273.15 +879628941.15585,1.2538224866863,0.28362949926863,30689.010444517,0.56770801362464,60942.04196539,0.002299675316284,30689.294074016,3002.3765383623,3004.7530760059,1273.15 +889628941.15585,1.2538037727912,0.28362295157857,30682.197926345,0.56768182286839,60941.132376517,0.0022995863838708,30682.481549296,3002.3072274089,3004.6144541202,1273.15 +899628941.15585,1.2537856035427,0.28361659486855,30675.584091275,0.56765639603215,60940.249260192,0.002299500045343,30675.86770787,3002.2399380856,3004.4798754942,1273.15 +909628941.15585,1.25376796312,0.28361042356705,30669.163144309,0.56763171082992,60939.391847448,0.002299416225032,30669.446754733,3002.1746114152,3004.3492221732,1273.15 +919628941.15585,1.2537508361603,0.28360443226519,30662.929459502,0.56760774562612,60938.55939157,0.002299334849477,30663.213063934,3002.1111901414,3004.2223796449,1273.15 +929628941.15585,1.2537342077452,0.28359861571192,30656.877575027,0.56758447941657,60937.751167456,0.0022992558473612,30657.161173642,3002.0496186789,3004.0992367386,1273.15 +939628941.15585,1.2537180633884,0.28359296880943,30651.002188388,0.56756189181005,60936.966470995,0.0022991791494486,30651.285781357,3001.9898430646,3003.9796855282,1273.15 +949628941.15585,1.253702389023,0.28358748660868,30645.29815177,0.56753996301039,60936.204618463,0.0022991046885238,30645.581739257,3001.9318109102,3003.863621237,1273.15 +959628941.15585,1.2536871709894,0.28358216430506,30639.760467527,0.56751867379915,60935.464945939,0.0022990323993325,30640.044049691,3001.8754713561,3003.7509421459,1273.15 +969628941.15585,1.2536723960238,0.28357699723415,30634.384283794,0.56749800551867,60934.746808735,0.0022989622185245,30634.667860791,3001.8207750269,3003.6415495041,1273.15 +979628941.15585,1.2536580512466,0.28357198086766,30629.164890241,0.56747794005575,60934.049580841,0.0022988940845982,30629.448462222,3001.767673988,3003.5353474425,1273.15 +989628941.15585,1.2536441241516,0.28356711080941,30624.097713938,0.56745845982572,60933.372654387,0.0022988279378464,30624.381281049,3001.7161217036,3003.4322428893,1273.15 +999628941.15585,1.2536306025948,0.28356238279153,30619.178315348,0.56743954775704,60932.715439123,0.002298763720304,30619.461877731,3001.6660729956,3003.3321454886,1273.15 +1000000000,1.2536301086525,0.28356221008139,30618.9986142,0.56743885691661,60932.691431057,0.0022987613744958,30619.28217641,3001.6642447624,3003.3284890229,1273.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv index f32db3f8a..47f139854 100644 --- a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1473_P3e3_out.csv @@ -23,180 +23,180 @@ time,atomic_fraction_H_enclosure_2_at_interface,concentration_H_encl_1_inventory 0.22502559954685,0.3499948369877,0.25380210976471,8505.8659451672,0.73443247307385,17011.499051787,0.00563093583294,8506.119747277,3108.6826051344,4497.8299349189,1473.15 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a/test/tests/yttrium_hydrogen_system/tests +++ b/test/tests/yttrium_hydrogen_system/tests @@ -72,6 +72,7 @@ dt_init=1e-01 initial_pressure_H2_enclosure_1=3e3 initial_atomic_fraction=1.41 + Executioner/nl_abs_tol=1e-9 Executioner/num_steps=200 Executioner/nl_rel_tol=9e-6 Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" @@ -101,6 +102,7 @@ temperature=1273.15 initial_pressure_H2_enclosure_1=3e2 initial_atomic_fraction=0.25 + Executioner/nl_abs_tol=1e-9 Executioner/num_steps=400 Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1273_P3e2_out.csv @@ -115,6 +117,7 @@ initial_pressure_H2_enclosure_1=3e3 initial_atomic_fraction=0.35 Executioner/num_steps=200 + Executioner/nl_abs_tol=1e-9 Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1473_P3e3_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1473.15 K.' @@ -127,6 +130,7 @@ temperature=1573.15 initial_pressure_H2_enclosure_1=5e3 initial_atomic_fraction=0.35 + Executioner/nl_abs_tol=1e-9 Executioner/num_steps=500 Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1573_P5e3_out.csv