diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md index 150f0e33e..1bb09575a 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionYHxPCT.md @@ -4,31 +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 , +\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_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). -[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). !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 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. + +\begin{equation}\label{eq:atomic_fraction_HP} +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} +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} +and +\begin{equation}\label{eq:atomic_fraction_LP} +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: -The plateau representing phase transition is captured as [!citep](Matthews2021SWIFT): +\begin{equation}\label{eq:atomic_fraction_LP_Max} +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_{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): \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} -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 @@ -37,16 +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. -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} -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}, +These fits are applied within the following conditional statement for entire PCT modelling capabilities + +\begin{equation} +\text{If} \left (\frac{P}{P_{\text{lim}}}\right) > 1.15: +\quad f_{at,HP}(T,P) +\end{equation} + +\begin{equation} +\text{Else-if} \left (\frac{P}{P_{\text{lim}}}\right) <1.05: +\quad f_{at,LP}(T,P) +\end{equation} + +\begin{equation} +\text{Else: } +\quad f_{at,PR}(T,P). \end{equation} -where $P$ is the hydrogen partial pressure in Pa. This fit is 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. +The validity of this present fit is between: +\begin{equation} \label{eq:bounds} +100 < P\,\text{[Pa]} < 10^{5} +\end{equation} + + +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 + 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). + ## Test @@ -57,9 +106,36 @@ 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 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(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] 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 + +[!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}}}. +\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 [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 73fd7df98..bf1bfcfc6 100644 --- a/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionYHxPCT.C @@ -47,36 +47,68 @@ ADMatInterfaceReactionYHxPCT::ADMatInterfaceReactionYHxPCT(const InputParameters 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; - // 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])); + 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 At_Max_LP_fit = 1.01e-6 * Utility::pow<2>(_neighbor_temperature[_qp]) - + 2.56e-3 * _neighbor_temperature[_qp] + 2.16; + + 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 < limit_pressure) || (neighbor_pressure > 1.e6))) + 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 - auto 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); + 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); + } + 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); + } + 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 * Plim)); + } // 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..77e1e3b0f 100644 --- a/test/tests/yttrium_hydrogen_system/YHx_PCT.i +++ b/test/tests/yttrium_hydrogen_system/YHx_PCT.i @@ -4,18 +4,22 @@ 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 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 ${fparse 2*initial_pressure_H2_enclosure_1 / (R*temperature)} mol/m^3}' -initial_atomic_fraction = 1.8 # (-) + + +initial_atomic_fraction = '${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 ${fparse initial_atomic_fraction*density_Y} mol/m^3}' # diffusivity from Majer et al., Journal of Alloys and Compounds 330-332 (2002) 438-442. diffusivity_Do = '${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}' @@ -26,9 +30,10 @@ 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 lower_value_threshold_concentration_enclosure_1 = -1e-20 lower_value_threshold_concentration_enclosure_2 = -1e-20 @@ -303,13 +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-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 a720c8da4..bb9e4e160 100644 --- a/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py +++ b/test/tests/yttrium_hydrogen_system/comparison_YHx_PCT.py @@ -3,11 +3,21 @@ 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, - compute_prediction_rmspe, - load_prediction_points, + 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, ) @@ -19,7 +29,7 @@ # 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 = [900, 950, 1000, 1050, 1100, 1150, 1200, 1250, 1300] # C temperature_list = [x + 273.15 for x in temperature_list] # K # ============================================================================ # @@ -43,7 +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) # ============================================================================ # @@ -117,7 +127,6 @@ def calculate_derivative(expData, x_col, y_col): for i, temperature in enumerate(temperature_list) ] - p0_lim = p0_lim_func(temperature_list) # Plot the fit along with the data from the plateau pressure as a function of temperature @@ -149,6 +158,24 @@ def calculate_derivative(expData, x_col, y_col): plt.savefig("YHx_PCT_plateau_pressure_fit.png", bbox_inches="tight", dpi=300) plt.close(fig) +# ============================================================================ # +# Colors +TEMPERATURE_COLOR_MAP = { + 1173: "#1f77b4", + 1273: "#ff7f0e", + 1373: "#2ca02c", + 1473: "#d62728", + 1573: "#9467bd", +} + + +def color_for_Temperature(Temperature, idx): + Temperature_i = int(Temperature) + if Temperature_i in TEMPERATURE_COLOR_MAP: + return TEMPERATURE_COLOR_MAP[Temperature_i] + palette = plt.cm.tab20 + return palette(idx % 20) + # ============================================================================ # # Create a meshgrid for the fit surface @@ -168,9 +195,17 @@ def calculate_derivative(expData, x_col, y_col): else: # if in test folder csv_folder = "./gold/" -prediction_points = load_prediction_points(csv_folder) -prediction_rmspe = compute_prediction_rmspe(csv_folder) +# Read high-pressure simulation data +high_prediction_points = load_high_prediction_points(csv_folder) +high_prediction_rmspe = high_compute_prediction_rmspe(csv_folder) + +# Read low-pressure simulation data +low_predictions = load_low_prediction_points(csv_folder) +low_prediction_rmspe = low_compute_prediction_rmspe(csv_folder) +# 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 @@ -203,6 +238,24 @@ def calculate_derivative(expData, x_col, y_col): 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 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) + if pressure < p0_lim_func(temperature) + else 0 + ) + +# Plot the low-pressure fit surface +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 (-)") @@ -216,87 +269,394 @@ def calculate_derivative(expData, x_col, y_col): 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 = {} +# 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)) +fig = plt.figure(figsize=(12, 8)) + -print("temperature_list", temperature_list) +data_handles, data_labels = [], [] +fit_handles, fit_labels = [], [] +sweep_handles, sweep_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 (-)"] - - 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 + pressures = expData["Partial Pressure (Pa)"].to_numpy(dtype=float) + atom_ratios = expData["Atom Ratio (-)"].to_numpy(dtype=float) + color_Temperature = color_for_Temperature(temperature, i) + + # Plot the data points + sc = plt.scatter(atom_ratios, pressures, color=color_Temperature, s=16) + data_handles.append(sc) + data_labels.append(f"{temperature} K Data") + + p0_T = float(p0_lim_func(temperature)) + + # 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 + ) + 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) + ) - # Plot the data points - plt.scatter(pressures_upper, atom_ratios_upper, label=f"{temperature} K Data") + # 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_Temperature, + linestyle="-", + markevery=0.08, + markeredgecolor="black", + markersize=4.5, + marker="^", + 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)" + ) - # Plot the fit function - plt.plot( - pressures_upper, - fit_values_upper, - label=f"{temperature} K Fit (RMSE: {RMSE:.2f})", + # Plot the fit function (high-pressure branch) + if np.any(mask_high_use): + (ln_hi,) = plt.plot( + AR_high_line[mask_high_use], + 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) + 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 -for point in prediction_points: + # --- 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) + + 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_sweep = np.isfinite(ar_tmap) & np.isfinite(p_tmap) & (p_tmap > EPS) + ar_tmap, p_tmap = ar_tmap[mask_sweep], p_tmap[mask_sweep] + + 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] + + mape = compute_mape(ar_tmap, p_tmap, ar_exp_mape, p_exp_mape) + + order_sweep = np.argsort(ar_tmap) + (ln_sweep,) = plt.plot( + ar_tmap[order_sweep], + p_tmap[order_sweep], + color=color_Temperature, + linestyle=":", + linewidth=2.0, + ) + 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: 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, + h = plt.scatter(point["prediction"], point["pressure"], marker="x", color="k", s=90) + tmap_handles.append(h) + tmap_labels.append( + f'TMAP8 {point["temperature"]} K, {point["pressure"]:.2f} Pa ' + f"(error: {error:.2f} %)" ) -plt.xlabel("Partial Pressure (Pa)") -plt.ylabel("Atom Ratio (-)") -plt.xscale("log") -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)) +# 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'TMAP8 {point["temperature"]} K, {point["pressure"]:.2f} Pa ' + f"(error: {error:.2f} %)" + ) + +plt.xlabel("Atom Ratio (-)") +plt.ylabel("Partial Pressure (Pa)") +plt.yscale("log") plt.grid(True) -plt.tight_layout() + +# 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): + blank_handle = Line2D([], [], color="none") + handles = list(handles) + [blank_handle] * (n - len(handles)) + labels = list(labels) + [""] * (n - len(labels)) + return handles, labels + + +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 + 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=4, + loc="upper center", + bbox_to_anchor=(0.5, -0.15), + fontsize=8, + frameon=True, + borderaxespad=0.0, +) plt.savefig("YHx_PCT_fit_2D.png", bbox_inches="tight", dpi=300) plt.close(fig) # print the RMSE values for each temperature -print("temperatures (K) and RMSE values: ", RMSE_values) +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.values())) -print(f"Average RMSE: {average_rmse:.2f}") -print(f"TMAP8 prediction RMSPE: {prediction_rmspe:.6f} %") +average_rmse_low = ( + np.mean(list(RMSE_values_low.values())) if RMSE_values_low 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_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): + T = expData["Temperature (K)"].iloc[0] + 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.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 with Ar_Max_Low_P(T) and Ar_Min_High_P(T) dashed boundary lines +fig = plt.figure(figsize=(10, 6)) +ax = plt.gca() + +ar_max_x, ar_max_y, temperature_order = [], [], [] +ar_min_x, ar_min_y = [], [] +temperature_handles, temperature_labels = [], [] + +for i, expData in enumerate(list_expData): + T = float(expData["Temperature (K)"].iloc[0]) + color_T = color_for_Temperature(T, i) + + x = expData["Atom Ratio (-)"].values.astype(float) + y = expData["Partial Pressure (Pa)"].values.astype(float) + + (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") + + 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) + temperature_order.append(T) + +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] +ar_min_y = np.array(ar_min_y)[order] + +(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", +) + +ax.set_yscale("log") +ax.set_xlabel("Atom Ratio (-)") +ax.set_ylabel("Partial Pressure (Pa)") +ax.grid(True, which="both", linestyle=":", alpha=0.6) + +ncols_temperature = min(len(temperature_handles), 5) +fig.legend( + temperature_handles, + temperature_labels, + ncols=ncols_temperature, + loc="upper center", + bbox_to_anchor=(0.5, 1.06), + fontsize=9, + frameon=True, +) +plt.tight_layout(rect=[0, 0, 1, 0.94]) + +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, +) + +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" +) + +plt.savefig("YHx_PCT_Plateau_EndPoints_comparison.png", dpi=300, bbox_inches="tight") +plt.close(fig) + +# ============================================================================ # +# 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)) + +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_Temperature(T, i) + + AR = expData["Atom Ratio (-)"].values.astype(float) + P = expData["Partial Pressure (Pa)"].values.astype(float) + 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( + 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) + + 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"AR(P,{int(T)} K)", + ) + +ax.set_yscale("log") +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() + +eqn_text = ( + 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 $T_{{\min}}={min_T:.0f}\,\mathrm{{K}}$)" +) +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 + ), +) + +plt.savefig("YHx_PCT_AR_plateau_fit.png", dpi=300, bbox_inches="tight") +plt.close(fig) 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..8cc37bef2 --- /dev/null +++ b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_Low_to_High_1173K.csv @@ -0,0 +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 +0.0001,0.4420126861339,0.020510165580279,10742.020110376,0.041025717216747,21484.026609538,0.00027989706300115,10742.040620542,200.05844852674,200.08471662391,1173.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P1e4_out.csv index c38d4077c..91fb02715 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 @@ -1,202 +1,148 @@ 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 -4.2391158275216e-05,1.6500288669491,0.94727719567587,40099.175626528,0.63954156981782,80199.65307806,0.0022583046760903,40100.122903724,9239.8476916193,3119.0799929262,1173.15 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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1173_P5e4_out.csv @@ -1,202 +1,153 @@ 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 -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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b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_T1273_P3e3_out.csv index 23c58d312..48a024447 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 @@ -1,202 +1,199 @@ 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 -0.001,1.4099956470957,0.2905546066788,34266.517365926,0.77819161500342,68532.838427087,0.0029726048859534,34266.807920532,3075.6826650788,4118.7962698895,1273.15 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+650718126.77835,0.12830641427502,0.045873742911897,3119.1497864521,0.091751129003863,6236.3332658376,0.0011618411633087,3119.195660195,600.02382622519,600.04765243498,1573.15 +660718126.77835,0.12830641427502,0.045873742911897,3119.1497864521,0.091751129003863,6236.3332658376,0.0011618411633087,3119.195660195,600.02382622519,600.04765243498,1573.15 diff --git a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.e b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.e index 466c0273a..f4f2aa668 100644 Binary files a/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.e and b/test/tests/yttrium_hydrogen_system/gold/YHx_PCT_out.e differ diff --git a/test/tests/yttrium_hydrogen_system/tests b/test/tests/yttrium_hydrogen_system/tests index ad2bf9fcd..a181baa41 100644 --- a/test/tests/yttrium_hydrogen_system/tests +++ b/test/tests/yttrium_hydrogen_system/tests @@ -4,7 +4,7 @@ [YHx_PCT_csv] type = CSVDiff 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"' csvdiff = YHx_PCT_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.' @@ -12,7 +12,7 @@ [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 @@ -21,43 +21,45 @@ [YHx_PCT_T1173_P1e3_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1173_P1e3_out - dt_init=1e1 + cli_args = "output_file_base=YHx_PCT_T1173_P1e3_out + dt_init=1 temperature=1173.15 initial_pressure_H2_enclosure_1=1e3 initial_atomic_fraction=1.55 Executioner/num_steps=150 - Executioner/nl_rel_tol=8e-6 + Executioner/nl_rel_tol=9e-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 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1173_P1e3_out.csv requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=1173.15 K.' [] [YHx_PCT_T1173_P1e4_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1173_P1e4_out + cli_args = "output_file_base=YHx_PCT_T1173_P1e4_out + dt_init=1e-05 temperature=1173.15 initial_pressure_H2_enclosure_1=1e4 initial_atomic_fraction=1.65 Executioner/num_steps=200 - Executioner/nl_rel_tol=1e-6 - Executioner/TimeStepper/growth_factor=1.2 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete + Executioner/TimeStepper/growth_factor=1.8 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1173_P1e4_out.csv + max_parallel = 1 # see #200 requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=1173.15 K.' [] [YHx_PCT_T1173_P5e4_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1173_P5e4_out + cli_args = "output_file_base=YHx_PCT_T1173_P5e4_out + dt_init=2e-04 temperature=1173.15 initial_pressure_H2_enclosure_1=5e4 initial_atomic_fraction=1.85 Executioner/num_steps=200 Executioner/nl_rel_tol=5e-7 - Executioner/TimeStepper/growth_factor=1.2 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete + Executioner/TimeStepper/growth_factor=1.6 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1173_P5e4_out.csv recover = false # see #196 requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e4 Pa and T=1173.15 K.' @@ -65,18 +67,205 @@ [YHx_PCT_T1273_P3e3_csv] type = CSVDiff input = YHx_PCT.i - cli_args = 'output_file_base=YHx_PCT_T1273_P3e3_out + cli_args = "output_file_base=YHx_PCT_T1273_P3e3_out temperature=1273.15 + dt_init=1e-01 initial_pressure_H2_enclosure_1=3e3 initial_atomic_fraction=1.41 + Executioner/nl_abs_tol=1e-9 Executioner/num_steps=200 Executioner/nl_rel_tol=9e-6 - InterfaceKernels/interface_reaction_YHx_PCT/silence_warnings=true' # should be removed once PCT curve implementation for low pressure is complete + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = YHx_PCT_T1273_P3e3_out.csv recover = false requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1273.15 K.' [] - [YHx_PCT_comparison] + [YHx_PCT_T1273_P1e3_csv] + type = CSVDiff + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_T1273_P1e3_out + temperature=1273.15 + dt_init=1e-06 + initial_pressure_H2_enclosure_1=1e3 + initial_atomic_fraction=0.25 + Executioner/TimeStepper/growth_factor=1.6 + Executioner/num_steps=250 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" + csvdiff = YHx_PCT_T1273_P1e3_out.csv + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=1273.15 K.' + [] + [YHx_PCT_T1273_P3e2_csv] + type = CSVDiff + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_T1273_P3e2_out + dt_init=1e-01 + temperature=1273.15 + initial_pressure_H2_enclosure_1=3e2 + initial_atomic_fraction=0.25 + Executioner/nl_abs_tol=1e-9 + Executioner/num_steps=400 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" + csvdiff = YHx_PCT_T1273_P3e2_out.csv + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e2 Pa and T=1273.15 K.' + [] + [YHx_PCT_T1473_P3e3_csv] + type = CSVDiff + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_T1473_P3e3_out + temperature=1473.15 + dt_init=1e-03 + initial_pressure_H2_enclosure_1=3e3 + initial_atomic_fraction=0.35 + Executioner/num_steps=200 + Executioner/nl_abs_tol=1e-9 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" + csvdiff = YHx_PCT_T1473_P3e3_out.csv + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e3 Pa and T=1473.15 K.' + [] + [YHx_PCT_T1573_P5e3_csv] + type = CSVDiff + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_T1573_P5e3_out + dt_init=1e-03 + temperature=1573.15 + initial_pressure_H2_enclosure_1=5e3 + initial_atomic_fraction=0.35 + Executioner/nl_abs_tol=1e-9 + Executioner/num_steps=500 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" + csvdiff = YHx_PCT_T1573_P5e3_out.csv + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e3 Pa and T=1573.15 K.' + [] + [YHx_PCT_T1573_P6e2_csv] + type = CSVDiff + input = YHx_PCT.i + cli_args = "output_file_base=YHx_PCT_T1573_P6e2_out + temperature=1573.15 + initial_pressure_H2_enclosure_1=6e2 + initial_atomic_fraction=0.2 + Executioner/num_steps=200 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}'" + csvdiff = YHx_PCT_T1573_P6e2_out.csv + requirement = 'The system shall be able to model the PCT curves of YHx to determine the surface atomic fraction as a function of pressure and temperature for P=6e2 Pa and T=1573.15 K.' + [] + [YHx_PCT_Low_to_High_1173K_csv] + type = CSVDiff + input = "YHx_PCT.i -w" + cli_args = "output_file_base=YHx_PCT_Low_to_High_1173K + temperature=1173.15 + initial_pressure_H2_enclosure_1=2e2 + diffusivity_Do=1 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" + csvdiff = YHx_PCT_Low_to_High_1173K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1173.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1223K_csv] + type = CSVDiff + input = "YHx_PCT.i -w" + cli_args = "output_file_base=YHx_PCT_Low_to_High_1223K + temperature=1223.15 + initial_pressure_H2_enclosure_1=2e2 + diffusivity_Do=1 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" + csvdiff = YHx_PCT_Low_to_High_1223K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1223.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1273K_csv] + type = CSVDiff + input = "YHx_PCT.i -w" + cli_args = "output_file_base=YHx_PCT_Low_to_High_1273K + temperature=1273.15 + initial_pressure_H2_enclosure_1=2e2 + diffusivity_Do=1 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" + csvdiff = YHx_PCT_Low_to_High_1273K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1273.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1323K_csv] + type = CSVDiff + input = "YHx_PCT.i -w" + cli_args = "output_file_base=YHx_PCT_Low_to_High_1323K + temperature=1323.15 + initial_pressure_H2_enclosure_1=2e2 + diffusivity_Do=1 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" + csvdiff = YHx_PCT_Low_to_High_1323K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1323.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1373K_csv] + type = CSVDiff + input = "YHx_PCT.i -w" + cli_args = "output_file_base=YHx_PCT_Low_to_High_1373K + temperature=1373.15 + initial_pressure_H2_enclosure_1=2e2 + diffusivity_Do=1 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" + csvdiff = YHx_PCT_Low_to_High_1373K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1373.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1423K_csv] + type = CSVDiff + input = "YHx_PCT.i -w" + cli_args = "output_file_base=YHx_PCT_Low_to_High_1423K + temperature=1423.15 + initial_pressure_H2_enclosure_1=2e2 + diffusivity_Do=1 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" + csvdiff = YHx_PCT_Low_to_High_1423K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1423.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1473K_csv] + type = CSVDiff + input = "YHx_PCT.i -w" + cli_args = "output_file_base=YHx_PCT_Low_to_High_1473K + temperature=1473.15 + initial_pressure_H2_enclosure_1=2e2 + diffusivity_Do=1 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" + csvdiff = YHx_PCT_Low_to_High_1473K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1473.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1523K_csv] + type = CSVDiff + input = "YHx_PCT.i -w" + cli_args = "output_file_base=YHx_PCT_Low_to_High_1523K + temperature=1523.15 + initial_pressure_H2_enclosure_1=2e2 + diffusivity_Do=1 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((1e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})'" + csvdiff = YHx_PCT_Low_to_High_1523K.csv + requirement = 'The system shall be able to model the entire PCT curves of YHx at T=1523.15 K with an initial pressure of starting at P=2e2 Pa.' + [] + [YHx_PCT_Low_to_High_1573K_csv] + type = CSVDiff + input = "YHx_PCT.i -w" + cli_args = "output_file_base=YHx_PCT_Low_to_High_1573K + temperature=1573.15 + initial_pressure_H2_enclosure_1=2e2 + diffusivity_Do=1 + Executioner/nl_abs_tol=4e-12 + simulation_time=300 + Functions/function_BC_concentration_H_enclosure_1/expression='(${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.' + [] + [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.' 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