diff --git a/doc/content/source/interfacekernels/ADMatInterfaceReactionZrCoHxPCT.md b/doc/content/source/interfacekernels/ADMatInterfaceReactionZrCoHxPCT.md index 41bd8f268..0a9c1859a 100644 --- a/doc/content/source/interfacekernels/ADMatInterfaceReactionZrCoHxPCT.md +++ b/doc/content/source/interfacekernels/ADMatInterfaceReactionZrCoHxPCT.md @@ -4,52 +4,45 @@ ## Description -The composition of metal hydrides like zirconium-cobalt hydride (ZrCoHx) is described by pressure-composition-temperature (PCT) data. +The composition of metal hydrides like zirconium-cobalt hydride (ZrCoH$_{x}$) 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 `ADMatInterfaceReactionZrCoHxPCT` interface kernel imposes the surface concentration of H in ZrCoHx based on the input pressure (Pa) and temperature (K). `ADMatInterfaceReactionZrCoHxPCT` is related to [ADMatInterfaceReaction.md], but includes the ZrCoHx PCT curves. +Hence, the `ADMatInterfaceReactionZrCoHxPCT` interface kernel imposes the surface concentration of H in ZrCoH$_{x}$ based on the input pressure (Pa) and temperature (K). `ADMatInterfaceReactionZrCoHxPCT` is related to [ADMatInterfaceReaction.md], but includes the ZrCoH$_{x}$ PCT curves. At the interface between a solid (main) and a gas (neighbor), it imposes: \begin{equation} \label{eq:test_interfacereactionZr2FeHx} \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 ZrCoHx given a gas temperature $T$ and gas pressure $P$, -and $\rho$ is the zirconium-cobalt atomic density in mol/m$^3$. +$f_{at}(T,P)$ is the composition in atomic fraction of H in ZrCoH$_{x}$ given a gas temperature $T$ and gas pressure $P$, +and $\rho$ is the zirconium-cobalt molar density in mol/m$^3$. -[ZrCoHx_PCT_Data] shows the data used in this interface kernel. The experimental data was selected from several authors [!cite](jat2013hydrogen) for (433.15 K) and (604.15 K) and [!cite](nagasaki1986zirconium) for (573.15 K) since a clean PCT curve is required for accurate modelling. +[ZrCoHx_PCT_combined] shows the experimental data, fitted equation, and TMAP8 simulation results. The experimental data was selected from several authors for 433.15 K [!cite](nagasaki1986zirconium) and [!cite](jat2013hydrogen) for 524.15 K, 544.15 K, 584.15 K, 604.15 K, and 624.15 K. -!media comparison_ZrCoHx_PCT.py - image_name=ZrCoHx_PCT_Data.png - style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=ZrCoHx_PCT_Data - caption=PCT data for ZrCoHx from [!cite](jat2013hydrogen) and [!cite](nagasaki1986zirconium). To include this PCT data in TMAP8 modelling capabilities the high and low pressure regions were extracted and regressed for the resulting equations. The low pressure is captured as: -\begin{equation}\label{eq:low_pressure} -f_{at}(T,P) = 0.5-\left[1.00 \times 10^{-3}+\exp(-4.29+ 0.020 T + (-1.07+ 5.69 \times 10^{-4} T) (\log\left(P_{lim}(T) - P\right)))\right]^{-1}, +\begin{equation}\label{eq:atomic_fraction_LP} +f_{at,LP}(T,P) = 0.7-1\left[5 \times 10^{-3}+\exp(-4.37 + 1.34 \times 10^{-2} T + ( -8.22 \times 10^{-2} - 3.97 \times 10^{-4} T) (\log\left(P_{lim}(T) - P \right)))\right]^{-1}. \end{equation} The high pressure is captured as: -\begin{equation}\label{eq:high_pressure} -f_{at}(T,P) = 2.5-3.42\left[1.4+\exp(7.97 - 0.012 T + (-0.17 + 1.19 \times 10^{-3} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1}, +\begin{equation}\label{eq:atomic_fraction_HP} +f_{at,HP}(T,P) = 2.7-1.45\left[1.00+\exp(6.57 - 2.21 \times 10^{-2} T + ( 6.52 \times 10^{-1} - 1.17 \times 10^{-5} T) (\log\left(P - P_{lim}(T)\right)))\right]^{-1}. \end{equation} -[ZrCoHx_PCT_fit_2D] shows the fitting and TMAP8 results used in this interface kernel. - !media comparison_ZrCoHx_PCT.py - image_name=ZrCoHx_PCT_fit_2D.png + image_name=ZrCoHx_PCT_combined.png style=width:80%;margin-bottom:2%;margin-left:auto;margin-right:auto - id=ZrCoHx_PCT_fit_2D - caption=PCT data for ZrCoHx from [!cite](jat2013hydrogen) and [!cite](nagasaki1986zirconium) implemented in TMAP8, and test results. + id=ZrCoHx_PCT_combined + caption=PCT data for $ZrCoH_{x}$ from [!cite](jat2013hydrogen) and [!cite](nagasaki1986zirconium) with fits implemented in TMAP8 and test results. The plateau representing phase transition is captured as: \begin{equation} \label{eq:pressure_plateau} -P_{lim} = \exp\left(12.43-4.84 \times 10^{-2} T +7.15 \times 10^{-5} T^2 \right), +P_{lim} = \exp\left(-9.41 + 3.32 \times 10^{-2} T - 3.30 \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 [ZrCoHx_PCT_plateau_pressure_fit]. !media comparison_ZrCoHx_PCT.py @@ -58,7 +51,77 @@ This fit is shown in [ZrCoHx_PCT_plateau_pressure_fit]. id=ZrCoHx_PCT_plateau_pressure_fit caption=Fit phase transition region as pressure as a function of temperature. -The jump between the low low high pressure occurs if the atomic fraction is equal to 0.50, while from high to low pressure occurs if the atomic fraction is equal to 1.4. These end points follow the [eq:low_pressure] and [eq:high_pressure] maximum and minimum,respectively. +The subsequent set of equations are bridged using a simoid blending methodology that is present below. + +First we express a linear logarithmic interpolation: +\begin{equation}\label{eq:mid_interp} +f_{mid}(P)= m{0} + m_{1}\ln(P), +\end{equation} + +where the slope of [eq:mid_interp] are given as + +\begin{equation}\label{eq:m0_definition} +m_{0} = f_{LP}(T,\alpha P_{lim}) - \frac{f_{HP}(T,\beta P{lim}) - f_{LP}(T,\alpha P{lim})}{L_{b} - L_{a}} L_{a}, +\end{equation} +and +\begin{equation}\label{eq:m1_definition} +m_{1} = \frac{f_{HP}(T,\beta P_{lim}) - f_{LP}(T,\alpha P{lim})}{L_{b} - L_{a}}, +\end{equation} +with +\begin{equation} +\label{eq:log_bounds} +L_{a} = \ln(\alpha P_{lim}), \qquad +L_{b} = \ln(\beta P_{lim}), +\end{equation} + +where $\beta$ and $\alpha$ represent the high- and low-pressure transition as a ratio of high-to-plateau pressure and plateau-to-low pressure regions. For the ratio of plateau-to-low pressure regions a constant value of 1.008 was found to be suitable, while for the high-to-plateau pressure a fitted function, $\beta$, was required. + +$\beta$ and $\alpha$ are defined as +\begin{equation} +\label{eq:alpha_beta_defs} +\beta = 2.39 - 5.10 \times 10^{-3} T + 5.42 \times 10^{-6} T^{2}, \qquad +\alpha = 1.008, +\end{equation} + +with the $f_{mid}(P)$ fully described a weight sigmoid blending function can be applied with the following equations: + +\begin{equation} +\label{eq:scaled_variables} +r = \frac{P}{P_{lim}}, \qquad +x = \ln(r), \qquad +x_{\alpha} = \ln(\alpha), \qquad +x_{\beta} = \ln(\beta) +\end{equation} +and +\begin{equation} +\label{eq:switching_functions} +s_{(LP\to mid)} = \frac{1}{1 + e^{-(x - x_{\alpha})/\Delta_{\alpha}}}, \qquad +s_{(mid\to HP)} = \frac{1}{1 + e^{-(x - x_{\beta})/\Delta_{\beta}}}, +\end{equation} + +where $\Delta_{\beta}$ is the tunable base widths of the smooth blending function set to a default 0.08. Subsequent of the sigmoid blending function, a normalization of their weights to induce a smooth transition is written as such: + +\begin{equation} +\label{eq:weight_normalization} +W = (1 - s_{(LP\to mid)}) + s_{(LP\to mid)}(1 - s_{(mid\to HP)}) + s_{(mid\to HP)}, +\end{equation} + +\begin{equation} +\label{eq:weight_definitions} +w_{LP} = \frac{1 - s_{(LP\to mid)}}{W}, \qquad +w_{mid} = \frac{s_{(LP\to mid)}(1 - s_{(mid\to HP)})}{W}, \qquad +w_{HP} = \frac{s_{(mid\to HP)}}{W} +\end{equation} + +\begin{equation} +\label{eq:overall_interpolation} +f_{overall}(T,P) = w_{LP}f_{LP}(T,P) + w_{mid}f_{mid}(T,P) + w_{HP}f_{HP}(T,P). +\end{equation} + +Lastly, the validity of this present fit is between: +\begin{equation} \label{eq:bounds} +20 < P\,\text{[Pa]} < 2 \times 10^{5}. +\end{equation} ## Test @@ -69,9 +132,30 @@ 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 zirconium-cobalt atomic density. -The results of the high pressure test for ($T$, $P$) = (433.15 K, $3 \times 10^{4}$ Pa), (433.15 K, $1 \times 10^{4}$ Pa), (573.15 K, $1 \times 10^{4}$ Pa), and (604.15 K, $5 \times 10^{4}$ Pa). The results of the low pressure test for ($T$, $P$) = (433.15 K, $1 \times 10^{2}$ Pa), (573.15 K, $1 \times 10^{3}$ Pa), (604.15 K, $1 \times 10^{4}$ Pa), and (604.15 K, $3 \times 10^{3}$ Pa) are shown in [ZrCoHx_PCT_fit_2D]. Both show good agreement. + +The results of the high pressure test for ($T$, $P$) = (433.15 K, $3 \times 10^{4}$ Pa), (433.15 K, $1 \times 10^{4}$ Pa), (573.15 K, $1 \times 10^{4}$ Pa), and (604.15 K, $5 \times 10^{4}$ Pa). The results of the low pressure test for ($T$, $P$) = (433.15 K, $1 \times 10^{2}$ Pa), (573.15 K, $1 \times 10^{3}$ Pa), (604.15 K, $1 \times 10^{4}$ Pa), and (604.15 K, $3 \times 10^{3}$ Pa) are shown in [ZrCoHx_PCT_combined]. Overall, the analytical fits show reasonable agreement with the measurements, yielding average root‑mean‑square errors of 0.056 for the low‑pressure region and 0.089 for the high‑pressure region. + + +### Overall PCT testing + +[!file](/ZrCoHx_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 [ZrCoHx_PCT_combined] shows the PCT fit against the experimental data. Evidently, the fit exhibits moderate average error of 24% , 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 +($T$, $P_{initial}$) = (423.15 K, $2.5 \times 10^{1}$ Pa), +(524.15 K, $2.5 \times 10^{1}$ Pa), +(544.15 K, $2.5 \times 10^{1}$ Pa), +(564.15 K, $2.5 \times 10^{1}$ Pa), +(584.15 K, $2.5 \times 10^{1}$ Pa), +(604.15 K, $2.5 \times 10^{1}$ Pa), +and (624.15 K, $2.5 \times 10^{1}$ Pa). + + ## Example Input File Syntax diff --git a/src/interfacekernels/ADMatInterfaceReactionZrCoHxPCT.C b/src/interfacekernels/ADMatInterfaceReactionZrCoHxPCT.C index d7db0b7ce..b01aef197 100644 --- a/src/interfacekernels/ADMatInterfaceReactionZrCoHxPCT.C +++ b/src/interfacekernels/ADMatInterfaceReactionZrCoHxPCT.C @@ -45,27 +45,64 @@ ADMatInterfaceReactionZrCoHxPCT::ADMatInterfaceReactionZrCoHxPCT(const InputPara ADReal ADMatInterfaceReactionZrCoHxPCT::computeQpResidual(Moose::DGResidualType type) { + + // Variables + ADReal r = 0.; + ADReal m1 = 0.0; + ADReal m0 = 0.0; + + // Local conveniences 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)V3_projects/TMAP8/src/bcs - 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(12.43 - 4.84e-2 * _neighbor_temperature[_qp] + - 7.15e-5 * Utility::pow<2>(_neighbor_temperature[_qp])); - - // define atomic fraction variable - ADReal atomic_fraction = 0.0; + + // Fitting constants of High-Pressure (HP) + const Real HP_A = 2.7; + const Real HP_B = 1.45; + const Real HP_C = 1.00; + const Real HP_D = 6.57; + const Real HP_E = 2.21e-02; + const Real HP_F = 6.52e-01; + const Real HP_G = 1.17e-05; + // Fitting constants of Low-Pressure (LP) + const Real LP_A = 0.7; + const Real LP_B = 1.0; + const Real LP_C = 5.e-03; + const Real LP_D = -4.37; + const Real LP_E = -1.34e-02; + const Real LP_F = -8.22e-02; + const Real LP_G = 3.97e-04; + + // ------------------------------- + // Shared PCT correlation shape + // ------------------------------- + // Both the LP and HP branches (and their values at the blending boundaries + // P_a and P_b) evaluate the exact same functional form: + // + // af(P) = A - B / (C + exp(D - E*T + (F - G*T) * log(max(pressure_diff, 1e-10)))) + // + // Only the fitting-constant set (A..G) and the "distance from the plateau + // pressure" term (pressure_diff) differ between calls + + auto pctCorrelation = [&](const auto & A, + const auto & B, + const auto & C, + const auto & D, + const auto & E, + const auto & F, + const auto & G, + const ADReal & pressure_diff) -> ADReal + { + return A - B / (C + exp(D - E * _neighbor_temperature[_qp] + + (F - G * _neighbor_temperature[_qp]) * log(max(pressure_diff, 1e-10)))); + }; + + // Gas pressure (Pa): R * T * c / 2 (two atoms per molecule) + const ADReal neighbor_pressure = PhysicalConstants::ideal_gas_constant * + _neighbor_temperature[_qp] * _neighbor_value[_qp] / 2.0; // Give a warning if the initial or computed neighbor pressure is out of the analytical model - if (((neighbor_pressure > 9.e06) || (neighbor_pressure < 0.011))) + if (((neighbor_pressure < 20) || (neighbor_pressure > 2.e5))) mooseDoOnce(mooseWarning("In ZrCoHxPCT: pressure ", neighbor_pressure, "Pa and temperature ", @@ -73,33 +110,84 @@ ADMatInterfaceReactionZrCoHxPCT::computeQpResidual(Moose::DGResidualType type) "K are outside the bounds of the atomic fraction correlation. See " "documentation for ZrCoHxPCT material.")); - if (neighbor_pressure > limit_pressure && abs(neighbor_pressure - limit_pressure) < tolerance) - { - // High pressure region, near limit. - atomic_fraction = 0.50; - } - else if (neighbor_pressure > limit_pressure) - { - // High pressure region - atomic_fraction = - 2.5 - 3.42 / (1.40 + exp(7.97 - 1.99e-02 * _neighbor_temperature[_qp] + - (-1.69e-01 + 1.19e-03 * _neighbor_temperature[_qp]) * - log(max(neighbor_pressure - limit_pressure, 1.e-10)))); - } - else if (neighbor_pressure < limit_pressure && - abs(neighbor_pressure - limit_pressure) < tolerance) - { - // Low pressure region, near limit - atomic_fraction = 1.4; - } - else if (neighbor_pressure < limit_pressure) - { - // Low pressure region - atomic_fraction = - 0.5 - 1. / (0.001 + exp(-4.29 + 1.98e-02 * _neighbor_temperature[_qp] + - (-1.07 + 5.69e-04 * _neighbor_temperature[_qp]) * - log(max(limit_pressure - neighbor_pressure, 1.e-10)))); - } + // Plateau / limit pressure (Pa) + const ADReal PLim = exp(-9.41 + 3.32e-02 * _neighbor_temperature[_qp] - + 3.30e-06 * Utility::pow<2>(_neighbor_temperature[_qp])); + + // Transition fitted parameters, beta -> high pressure; alpha -> low pressure + const ADReal beta_corr = 2.39 - 5.1e-03 * _neighbor_temperature[_qp] + + 5.42e-06 * Utility::pow<2>(_neighbor_temperature[_qp]); + const Real alpha = 1.008; + + // ------------------------------- + // Ratio r = P / P_limit (used for blending thresholds in log-space) + // ------------------------------- + const ADReal ratio_r = neighbor_pressure / PLim; + + // Low pressure (LP) branch: distance below the plateau pressure + const ADReal f_LP = + pctCorrelation(LP_A, LP_B, LP_C, LP_D, LP_E, LP_F, LP_G, PLim - neighbor_pressure); + + // High pressure (HP) branch: distance above the plateau pressure + const ADReal f_HP = + pctCorrelation(HP_A, HP_B, HP_C, HP_D, HP_E, HP_F, HP_G, neighbor_pressure - PLim); + + // ------------------------------- + // Mid branch (exact continuity at alpha*Plim and beta*Plim) + // ------------------------------- + // Boundaries in absolute pressure + const ADReal alpha_Plim = alpha * PLim; // LP + const ADReal beta_Plim = beta_corr * PLim; // HP + + // LP value at alpha_Plim + const ADReal f_LP_alpha_Plim = + pctCorrelation(LP_A, LP_B, LP_C, LP_D, LP_E, LP_F, LP_G, PLim - alpha_Plim); + + // HP value at beta_Plim + const ADReal f_HP_beta_Plim = + pctCorrelation(HP_A, HP_B, HP_C, HP_D, HP_E, HP_F, HP_G, beta_Plim - PLim); + + // Solve for af_mid(P) = m0 + m1 * log(P) + const ADReal L_a = log(max(alpha_Plim, 1e-10)); + const ADReal L_b = log(max(beta_Plim, 1e-10)); + + // Determine af_mid(P) slopes + m1 = (f_HP_beta_Plim - f_LP_alpha_Plim) / (L_b - L_a); + m0 = f_LP_alpha_Plim - (f_HP_beta_Plim - f_LP_alpha_Plim) / (L_b - L_a) * L_a; + + // Mid branch at current pressure using limited slope + const ADReal f_mid = m0 + m1 * log(max(neighbor_pressure, 1e-10)); + + // ------------------------------- + // Smooth blending in log-space (LP ↔ mid ↔ HP) + // ------------------------------- + // Base widths (tunable) + const Real base_delta_alpha_log = 0.08; // typical: 0.05–0.12 + const Real base_delta_beta_log = 0.08; // typical: 0.05–0.12 + + const ADReal x = log(max(ratio_r, 1e-10)); // log(ratio) + const Real x_alpha = log(alpha); // constant threshold (Real) + const ADReal x_beta = log(max(beta_corr, 1.0)); // log(beta(T)) + + // Sigmoid steps (AD-safe) + const ADReal s_LP_to_mid = 1.0 / (1.0 + exp(-(x - x_alpha) / base_delta_alpha_log)); // LP→mid + const ADReal s_mid_to_HP = 1.0 / (1.0 + exp(-(x - x_beta) / base_delta_beta_log)); // mid→HP + + // Weights + ADReal w_LP = 1.0 - s_LP_to_mid; // Low pressure weights + ADReal w_mid = s_LP_to_mid * (1.0 - s_mid_to_HP); // Mid pressure weights + ADReal w_HP = s_mid_to_HP; // High pressure weights + + // Normalization + const ADReal w_sum = w_LP + w_mid + w_HP; // Sum of weights + w_LP /= w_sum; // Ratio of weight for low pressure + w_mid /= w_sum; // Ratio of weight for mid pressure + w_HP /= w_sum; // Ratio of weight for high pressure + + // ------------------------------- + // Final atomic fraction + // ------------------------------- + ADReal atomic_fraction = w_LP * f_LP + w_mid * f_mid + w_HP * f_HP; // Convert to concentration auto _surface_equilibrium_concentration = atomic_fraction * _density[_qp]; diff --git a/test/tests/ZrCo_hydrogen_system/PCT_data/423.csv b/test/tests/ZrCo_hydrogen_system/PCT_data/423.csv new file mode 100644 index 000000000..346d8896c --- /dev/null +++ b/test/tests/ZrCo_hydrogen_system/PCT_data/423.csv @@ -0,0 +1,14 @@ +Atom Ratio,Partial Pressure +0.08738286,31.22088945 +0.182491238,50.86914399 +0.30880347,54.78024527 +0.471377355,56.41037766 +0.736350578,58.31820093 +1.061739771,59.38947601 +1.458867648,67.29307926 +1.926949587,133.7730298 +2.401767212,2026.015385 +2.648476825,22534.45061 +2.648476825,22534.45061 +2.670760119,45063.02163 +2.6923795,116145.6631 diff --git a/test/tests/ZrCo_hydrogen_system/PCT_data/433.csv b/test/tests/ZrCo_hydrogen_system/PCT_data/433.csv deleted file mode 100644 index acb875b38..000000000 --- a/test/tests/ZrCo_hydrogen_system/PCT_data/433.csv +++ /dev/null @@ -1,34 +0,0 @@ -Atom Ratio,Partial Pressure -0.197183099,1.901976565 -0.244131455,1.969519075 -0.276995305,2.016798832 -0.305164319,2.057324338 -0.356807512,2.091284965 -0.436619718,2.11321517 -0.591549296,2.123308439 -0.657276995,2.12427617 -0.723004695,2.134082929 -0.765258216,2.133921608 -0.830985915,2.134808853 -0.896713615,2.13525072 -0.953051643,2.135629463 -1.023474178,2.142825581 -1.0657277,2.163277705 -1.17370892,2.170726319 -1.234741784,2.171136624 -1.305164319,2.178332742 -1.399061033,2.199132047 -1.44600939,2.206170355 -1.507042254,2.260362173 -1.55399061,2.267400481 -1.610328638,2.294669981 -1.676056338,2.355616049 -1.769953052,2.497423758 -1.882629108,2.773811496 -2.03286385,3.184905512 -2.122065728,3.528362331 -2.192488263,3.777575255 -2.281690141,4.194981655 -2.352112676,4.471085336 -2.399061033,4.807535409 -2.41314554,5.096705725 diff --git a/test/tests/ZrCo_hydrogen_system/PCT_data/524.csv b/test/tests/ZrCo_hydrogen_system/PCT_data/524.csv new file mode 100644 index 000000000..8da4a8be7 --- /dev/null +++ b/test/tests/ZrCo_hydrogen_system/PCT_data/524.csv @@ -0,0 +1,27 @@ +Atom Ratio,Partial Pressure +0.19311453222804942, 135.03140378698762 +0.17705488556444404, 318.49717901176786 +0.17705488556444404, 318.49717901176786 +0.20119873359595908, 510.59262099980873 +0.24858012905720572, 767.5261264424107 +0.2956352563018103, 951.1759691218714 +0.3657829228798609, 1014.4045303845409 +0.48842352031321745, 1058.8750627766512 +0.6226647654494044, 1058.8750627766512 +0.7685791623365639, 1058.8750627766512 +0.7685791623365639, 1058.8750627766512 +0.9261667109746963, 1058.8750627766512 +0.9261667109746963, 1058.8750627766512 +1.0487710563839816, 1081.8361530040243 +1.2063948570461853, 1105.2951411260233 +1.3698552335838754, 1129.2628237690742 +1.537479034246079, 1153.7502316781674 +1.6967759866592553, 1178.768634793589 +1.8721995311404886, 1429.813861617656 +2.024530536288276, 2015.3376859417351 +2.2128960533629796, 5179.474679231218 +2.3531258911955918, 13600.045854880576 +2.486147134881698, 53680.14306240201 +2.5515457863064024, 108959.99653185978 + + diff --git a/test/tests/ZrCo_hydrogen_system/PCT_data/544.csv b/test/tests/ZrCo_hydrogen_system/PCT_data/544.csv new file mode 100644 index 000000000..893f9085f --- /dev/null +++ b/test/tests/ZrCo_hydrogen_system/PCT_data/544.csv @@ -0,0 +1,19 @@ +Atom Ratio,Partial Pressure +0.1989873601276071, 137.9594812862834 +0.1989873601276071, 137.9594812862834 +0.2002199289460328, 286.10255691043824 +0.21269062522657523, 458.65980622154945 +0.23154167774367407, 1014.4045303845409 +0.2966503129758079, 1734.3248017724673 +0.37868864344925934, 2103.6881784318866 +0.536312444111463, 2149.3054337373137 +0.7933030427532204, 2392.665500344654 +1.2369553133383282, 2497.557686301502 +1.5872948739637964, 2721.3387683753117 +1.5872948739637964, 2721.3387683753117 +1.7919738018706046, 3445.6176288472466 +1.7919738018706046, 3445.6176288472466 +2.038197549363173, 6557.981487024381 +2.255890953911593, 18364.33283351921 +2.4157261280421496, 69440.83058761052 +2.5341614906832297, 190328.1847678034 diff --git a/test/tests/ZrCo_hydrogen_system/PCT_data/564.csv b/test/tests/ZrCo_hydrogen_system/PCT_data/564.csv new file mode 100644 index 000000000..99b514e01 --- /dev/null +++ b/test/tests/ZrCo_hydrogen_system/PCT_data/564.csv @@ -0,0 +1,19 @@ +Atom Ratio,Partial Pressure +0.19311453222804942, 135.03140378698762 +0.2002199289460328, 286.10255691043824 +0.2002199289460328, 286.10255691043824 +0.19514464557604472, 448.92512582186123 +0.19608719820189968, 784.1694843423479 +0.24393986997607364, 1557.9251340306485 +0.3733595959107717, 2840.63967863748 +0.4497426106290936, 3835.7556345943512 +0.9459965681417213, 4179.439206424618 +1.4659956014210795, 5765.93264985895 +1.4659956014210795, 5765.93264985895 +1.7466587717814246, 7785.819798516786 +2.104284989245233, 20009.77641850172 +2.104284989245233, 20009.77641850172 +2.2808685984967494, 48220.289526972134 +2.2808685984967494, 48220.289526972134 +2.3814317132706577, 106647.40945053966 +2.475541967759867, 163789.3706954068 diff --git a/test/tests/ZrCo_hydrogen_system/PCT_data/573.csv b/test/tests/ZrCo_hydrogen_system/PCT_data/573.csv deleted file mode 100644 index a7e36d907..000000000 --- a/test/tests/ZrCo_hydrogen_system/PCT_data/573.csv +++ /dev/null @@ -1,13 +0,0 @@ -Atom Ratio,Partial Pressure -0.103286385,2.378656251 -0.17370892,2.990894386 -0.338028169,3.328133507 -0.549295775,3.551402533 -0.821596244,3.633905393 -1.117370892,3.689675307 -1.431924883,3.779184913 -1.718309859,3.942454728 -1.943661972,4.219599953 -2.145539906,4.610873082 -2.258215962,5.001546534 -2.295774648,5.102639366 diff --git a/test/tests/ZrCo_hydrogen_system/PCT_data/584.csv b/test/tests/ZrCo_hydrogen_system/PCT_data/584.csv new file mode 100644 index 000000000..dfd81bd9f --- /dev/null +++ b/test/tests/ZrCo_hydrogen_system/PCT_data/584.csv @@ -0,0 +1,19 @@ +Atom Ratio,Partial Pressure +0.18724170432849163, 132.1654723450844 +0.18851052517098865, 280.0302634256429 +0.18938057374870088, 468.6055775070734 +0.19619595427411363, 836.2964407527685 +0.2093916910360829, 2059.0391121743914 +0.23908209875051356, 2780.3494176921995 +0.29226381806317525, 4090.734017147984 +0.415339439785388, 5523.775568546737 +0.5032868501824685, 6993.917368157474 +0.8594629866834234, 7620.572121785515 +1.209838799332963, 8483.428982440735 +1.5136670130748968, 10290.165512646789 +1.7710563839814393, 14504.096588315637 +2.0171351233777224, 25335.338318809707 +2.176136500954637, 58489.8820190906 +2.299828407086063, 113736.69942511058 +2.299828407086063, 113736.69942511058 +2.423484061193417, 216472.99543062522 diff --git a/test/tests/ZrCo_hydrogen_system/PCT_data/604.csv b/test/tests/ZrCo_hydrogen_system/PCT_data/604.csv index adc8eb074..917601a33 100644 --- a/test/tests/ZrCo_hydrogen_system/PCT_data/604.csv +++ b/test/tests/ZrCo_hydrogen_system/PCT_data/604.csv @@ -1,11 +1,19 @@ -Atom Ratio,Partial Pressure, -0.292070571,3.693079074,4932.636067 -0.373663957,3.862519057,7286.501476 -0.471611893,3.960206103,9124.437552 -0.735062002,4.032676488,10781.43299 -1.078002071,4.105350693,12745.31852 -1.455819888,4.193498944,15613.45242 -1.721895204,4.353155548,22550.46739 -2.005678437,4.728242171,53486.25263 -2.156342484,5.036320797,108722.8422 -2.294190303,5.359751176,228955.5503 +Atom Ratio,Partial Pressure +0.18136887642893396, 129.3603679611791 +0.17683737342001593, 280.0302634256429 +0.20090871740338834, 430.0712118415442 +0.189815598037557, 606.1898993497584 +0.19050438649491253, 911.2285728402825 +0.2034826111124538, 1972.563786847092 +0.2984266621553038, 4961.947603002914 +0.38662783672088363, 7300.524071452152 +0.4803393189453078, 8855.33446201977 +0.7550571573579525, 11212.163985702573 +1.0762500906300603, 12481.687121662091 +1.4851366701307491, 15139.9424247932 +1.760180776760036, 23251.96322065019 +2.041750247722165, 53680.14306240201 +2.188788457355536, 104383.90514435644 +2.347717330884308, 230862.84178674643 +2.347717330884308, 230862.84178674643 +2.347717330884308, 230862.84178674643 diff --git a/test/tests/ZrCo_hydrogen_system/PCT_data/624.csv b/test/tests/ZrCo_hydrogen_system/PCT_data/624.csv new file mode 100644 index 000000000..d6ddb36a2 --- /dev/null +++ b/test/tests/ZrCo_hydrogen_system/PCT_data/624.csv @@ -0,0 +1,18 @@ +Atom Ratio,Partial Pressure +0.17560480460159023, 135.03140378698762 +0.18865553326727402, 305.120965316738 +0.189815598037557, 606.1898993497584 +0.20250380646252752, 1105.2951411260233 +0.20344635908838238, 1930.6977288832536 +0.22157237112405448, 2780.3494176921995 +0.29324262271310153, 7300.524071452152 +0.43477052468762833, 17219.670808821807 +0.5812287019358584, 23756.168527056052 +0.9316770186335404, 27605.383753509945 +1.2937622350581242, 31397.452344877915 +1.5392246900451942, 38084.24423343023 +1.9197984387461635, 77303.42884461352 +2.1074751673635115, 132165.47234508442 +2.224750465234309, 182334.8000868446 +2.2658240085071415, 207381.58352214986 +2.2892428160572305, 216472.99543062522 diff --git a/test/tests/ZrCo_hydrogen_system/ZrCoHx_PCT.i b/test/tests/ZrCo_hydrogen_system/ZrCoHx_PCT.i index f478130b0..126f308da 100644 --- a/test/tests/ZrCo_hydrogen_system/ZrCoHx_PCT.i +++ b/test/tests/ZrCo_hydrogen_system/ZrCoHx_PCT.i @@ -1,16 +1,24 @@ +########################################### +# Testing PCT ZrCoHx modelling capability and performance +# This input file works in two independent ways: +# (A) : Evaluate the equilibrium of hydrogen and ZrCo at a set Pressure boundary and Temperature +# (B) : Evaluate the equilibrium of hydrogen and ZrCo at an increasing Pressure boundary and set Temperature +########################################### + # 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 433.15 K}' +temperature = '${units 423.15 K}' density_ZrCo = '${units 51579.35 mol/m^3}' -initial_pressure_H2_enclosure_1 = '${units 1e4 Pa}' +initial_pressure_H2_enclosure_1 = '${units 2e4 Pa}' initial_concentration_H_enclosure_1 = '${units ${fparse 2*initial_pressure_H2_enclosure_1 / (R*temperature)} mol/m^3}' -initial_atomic_fraction = 2.5 # (-) + +initial_atomic_fraction = '${fparse 0.7 - (5e-03 + exp(-4.37 + 1.3408e-02 * temperature + (-8.217e-02 - 3.9745e-04 * temperature ) * log(max( (exp(-9.4114 + 3.3226e-02 * temperature - 3.2909e-06 * temperature^2))-initial_pressure_H2_enclosure_1, 1e-10))))^(-1)}' initial_concentration_H_enclosure_2 = '${units ${fparse initial_atomic_fraction*density_ZrCo} mol/m^3}' # diffusivity from: @@ -19,20 +27,20 @@ initial_concentration_H_enclosure_2 = '${units ${fparse initial_atomic_fraction* diffusivity_Do = '${units 1.53e-7 m^2/s}' diffusivity_Ea = '${units 0.61 eV -> J}' -diffusivity_ratio_gas_ZrCoHx = '${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_ZrCoHx = '${fparse initial_concentration_H_enclosure_2 / initial_concentration_H_enclosure_1 * 100}' # this ratio is large and helps InterfaceDiffusion due to the ratio of concentrations # Surface reaction rate from Jat, Ram Avtar, et al. Hydrogen Sorption–Desorption Studies on ZrCo–Hydrogen System. Zotero. reaction_rate_0 = '${units 3.9e8 1/s}' # reaction_rate_Ea = '${units 1.2437 eV -> J}'# # Domain size and mesh parameters -domain_length = '${units 1 m}' +domain_length = '${units 0.20 m}' num_nodes = 100 # time simulation_time = '${units 1e9 s}' dt_max = '${fparse simulation_time/100}' dt_init = '${units 1e-4 s}' -tau_constant_BC = '${fparse dt_init*2e-2}' # the smaller, the faster the up-ramp for the pressure BC + # convergence parameters lower_value_threshold_concentration_enclosure_1 = -1e-20 @@ -119,7 +127,7 @@ output_file_base = 'ZrCoHx_PCT_out' [Functions] [function_BC_concentration_H_enclosure_1] type = ParsedFunction - expression = 'exp(-${tau_constant_BC}/t)* ${initial_concentration_H_enclosure_1}' + expression = 'exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}' [] [] @@ -311,14 +319,14 @@ output_file_base = 'ZrCoHx_PCT_out' type = Transient end_time = ${simulation_time} dtmax = ${dt_max} - nl_max_its = 16 - l_max_its = 30 - nl_rel_tol = 1e-4 + nl_max_its = 50 + l_max_its = 40 + nl_rel_tol = 1e-7 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' + petsc_options_iname = '-pc_type -pc_factor_mat_solver_type -snes_type' + petsc_options_value = 'lu mumps vinewtonrsls' # This petsc option helps prevent negative concentrations with bounds' line_search = 'none' [TimeStepper] type = IterationAdaptiveDT @@ -334,5 +342,8 @@ output_file_base = 'ZrCoHx_PCT_out' [Outputs] file_base = ${output_file_base} csv = true - exodus = true + [exodus] + type = Exodus + execute_on = 'timestep_end' + [] [] diff --git a/test/tests/ZrCo_hydrogen_system/comparison_ZrCoHx_PCT.py b/test/tests/ZrCo_hydrogen_system/comparison_ZrCoHx_PCT.py index 0c4d36741..c710edb0e 100644 --- a/test/tests/ZrCo_hydrogen_system/comparison_ZrCoHx_PCT.py +++ b/test/tests/ZrCo_hydrogen_system/comparison_ZrCoHx_PCT.py @@ -1,93 +1,85 @@ # Import Required Libraries -# Import the necessary libraries, including pandas. import os import numpy as np import pandas as pd import matplotlib.pyplot as plt +from pathlib import Path +from matplotlib.lines import Line2D # ------------------------------------------------------------------------------ # Setup # ------------------------------------------------------------------------------ -# Changes working directory to script directory (for consistent MooseDocs usage) script_folder = os.path.dirname(os.path.abspath(__file__)) os.chdir(script_folder) -TEMPERATURES_K = [433, 573, 604] # K -ATOM_RATIO_LOW = 0.55 -ATOM_RATIO_HIGH = 1.4 +TEMPERATURES_K = [423, 524, 544, 564, 584, 604, 624] # K +ATOM_RATIO_LOW = 0.7 +ATOM_RATIO_HIGH = 1.1 FIG_DPI = 300 -N_SMOOTH = 400 # number of points for smoother analytical curves +N_SMOOTH = 1000 # number of points for smoother analytical curves -COL_PRESSURE_EXP_LOG = "Partial Pressure" # log10(Pa) -COL_PRESSURE_PA = "Partial Pressure (Pa)" +COL_PRESSURE_PA = "Partial Pressure" 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" -# ============================================================================ # +# --------------------------------------------------------------------------- # Paths +# --------------------------------------------------------------------------- if "/tmap8/doc/" in script_folder.lower(): root = "../../../../../test/tests/ZrCo_hydrogen_system/" else: root = "" folderPath = root -folderNameExpData = "PCT_data" -folderNameGold = "gold" +exp_data_dir = os.path.join(folderPath, "PCT_data") +gold_dir = os.path.join(folderPath, "gold") -exp_data_dir = os.path.join(folderPath, folderNameExpData) -gold_dir = os.path.join(folderPath, folderNameGold) - -# ------------------------------------------------------------------------------ +# --------------------------------------------------------------------------- # Models -# ------------------------------------------------------------------------------ - - +# --------------------------------------------------------------------------- def p0_lim_func(T): - return np.exp(12.43 - 4.84e-2 * T + 7.15e-5 * T**2) + return np.exp(-9.41 + 3.32e-2 * T - 3.30e-06 * T * T) def atom_ratio_eq_lower_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(p0 - P, 1e-10) - return 0.5 - ( - 0.001 + np.exp(-4.29 + 1.98e-02 * T + (-1.07 + 5.69e-04 * T) * np.log(arg)) + return 0.7 - ( + 5.0e-03 + + np.exp(-4.37 + 1.34e-02 * T + (-8.22e-02 - 3.97e-04 * T) * np.log(arg)) ) ** (-1) +def rmse(y_true, y_pred): + return np.sqrt(np.mean((y_true - y_pred) ** 2)) + + def atom_ratio_eq_upper_func(T, P): p0 = p0_lim_func(T) arg = np.maximum(P - p0, 1e-10) - return 2.5 - 3.42 * ( - 1.4 + np.exp(7.97 - 1.99e-02 * T + (-1.69e-01 + 1.19e-03 * T) * np.log(arg)) + return 2.7 - 1.45 * ( + 1.0 + np.exp(6.57 - 2.21e-02 * T + (6.52e-01 - 1.17e-05 * 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: - f = os.path.join(exp_data_dir, f"{T}.csv") - df = pd.read_csv(f) - df[COL_PRESSURE_PA] = 10 ** df[COL_PRESSURE_EXP_LOG] +for Tk in TEMPERATURES_K: + df = pd.read_csv(os.path.join(exp_data_dir, f"{Tk}.csv")) df = df[[COL_PRESSURE_PA, COL_ATOM_RATIO]].dropna().sort_values(COL_PRESSURE_PA) - data_by_temp[T] = df.reset_index(drop=True) + data_by_temp[Tk] = 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=28, label=f"{T}.15 K") plt.plot(df[COL_ATOM_RATIO], df[COL_PRESSURE_PA]) plt.yscale("log") @@ -99,20 +91,20 @@ def rmse(y_true, y_pred): plt.savefig("ZrCoHx_PCT_Data.png", dpi=FIG_DPI) plt.close(fig) -# ------------------------------------------------------------------------------ +# --------------------------------------------------------------------------- # Plateau fit -# ------------------------------------------------------------------------------ +# --------------------------------------------------------------------------- p0_vals = p0_lim_func(np.array(TEMPERATURES_K)) sel_T, sel_P = [], [] for T in TEMPERATURES_K: - df = data_by_temp.get(T) - if df is None: - continue - AR, P = df[COL_ATOM_RATIO].values, df[COL_PRESSURE_PA].values + df = data_by_temp[T] + 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: @@ -126,19 +118,13 @@ def rmse(y_true, y_pred): plt.savefig("ZrCoHx_PCT_plateau_pressure_fit.png", dpi=FIG_DPI) plt.close(fig) -# ------------------------------------------------------------------------------ -# Load TMAP8 predictions -# ------------------------------------------------------------------------------ -low_files = { - "ZrCoHx_PCT_T433_1E2P_out.csv", - "ZrCoHx_PCT_T573_1E3P_out.csv", - "ZrCoHx_PCT_T604_6E3P_out.csv", - "ZrCoHx_PCT_T604_1E4P_out.csv", -} +# --------------------------------------------------------------------------- +# Load TMAP8 predictions (single-point, for the analytical-fit portion) +# --------------------------------------------------------------------------- +low_files = {"ZrCoHx_PCT_T524_5E2P_out.csv", "ZrCoHx_PCT_T604_5E2P_out.csv"} high_files = { - "ZrCoHx_PCT_T433_1E4P_out.csv", - "ZrCoHx_PCT_T433_3E4P_out.csv", - "ZrCoHx_PCT_T573_1E4P_out.csv", + "ZrCoHx_PCT_T423_1E4P_out.csv", + "ZrCoHx_PCT_T524_3E4P_out.csv", "ZrCoHx_PCT_T604_5E4P_out.csv", } @@ -154,126 +140,258 @@ def rmse(y_true, y_pred): if os.path.exists(path): tmap_high[f] = pd.read_csv(path) -# ------------------------------------------------------------------------------ -# Consistent colors by temperature for both low & high branches -# ------------------------------------------------------------------------------ -TEMP_COLOR_MAP = { - 433: "#1f77b4", # blue - 573: "#ff7f0e", # orange - 604: "#2ca02c", # green -} - -# ------------------------------------------------------------------------------ -# Combined figure: low + high + TMAP8 overlay -# ------------------------------------------------------------------------------ -fig = plt.figure(figsize=(12, 8)) -# Experimental data and fits -for T in TEMPERATURES_K: - df = data_by_temp.get(T) - if df is None: - continue - P, AR = df[COL_PRESSURE_PA].values, df[COL_ATOM_RATIO].values - color_T = TEMP_COLOR_MAP.get(int(T), None) - - # Low branch - idx_low = AR < ATOM_RATIO_LOW - 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) - # scatter (data) - plt.scatter(P_lo, AR_lo, label=f"{T}.15 K Data", color=color_T) - # smooth analytical curve over the observed low-pressure range (log-spaced) - P_lo_min = float(np.nanmax([np.min(P_lo), 1e-12])) # guard for positivity - P_lo_max = float(np.max(P_lo)) - if P_lo_max > P_lo_min: - P_lo_smooth = np.geomspace(P_lo_min, P_lo_max, N_SMOOTH) - fit_lo_smooth = atom_ratio_eq_lower_func(T, P_lo_smooth) - plt.plot( - P_lo_smooth, - fit_lo_smooth, - "--", - label=f"{T}.15 K Fit RMSE {rmse(AR_lo, fit_lo):.3f}", - color=color_T, - ) - else: - # fallback to original points if range collapses - plt.plot( - P_lo, - fit_lo, - "--", - label=f"{T}.15 K Fit RMSE {rmse(AR_lo, fit_lo):.3f}", - color=color_T, - ) - - # 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) > 0: - # scatter (data) - plt.scatter(P_hi, AR_hi, label=f"{T}.15 K Data", color=color_T) - # smooth analytical curve over the observed high-pressure range (log-spaced) - P_hi_min = float(np.nanmax([np.min(P_hi), 1e-12])) - P_hi_max = float(np.max(P_hi)) - if P_hi_max > P_hi_min: - P_hi_smooth = np.geomspace(P_hi_min, P_hi_max, N_SMOOTH) - fit_hi_smooth = atom_ratio_eq_upper_func(T, P_hi_smooth) - plt.plot( - P_hi_smooth, - fit_hi_smooth, - "-", - label=f"{T}.15 K Fit RMSE {rmse(AR_hi, fit_hi):.3f}", - color=color_T, - ) - else: - # fallback to original points if range collapses - plt.plot( - P_hi, - fit_hi, - "-", - label=f"{T}.15 K Fit RMSE {rmse(AR_hi, fit_hi):.3f}", - color=color_T, - ) - - -# TMAP8 overlays with different markers -def overlay_tmap(dfp): +def overlay_tmap(dfp, ax): T_pred = dfp[COL_TMAP_T].iat[-1] P_pred = dfp[COL_TMAP_P].iat[-1] AF_pred = dfp[COL_TMAP_AF].iat[-1] + p0 = p0_lim_func(T_pred) if P_pred < p0: AF_model = atom_ratio_eq_lower_func(T_pred, np.array([P_pred]))[0] - marker_style = "*" # star for low-pressure + marker = "*" else: AF_model = atom_ratio_eq_upper_func(T_pred, np.array([P_pred]))[0] - marker_style = "x" # X for high-pressure - err_pct = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan - plt.scatter( - P_pred, + marker = "x" + + err = abs(AF_pred - AF_model) / AF_model * 100 if AF_model != 0 else np.nan + + ax.scatter( AF_pred, - marker=marker_style, + P_pred, + marker=marker, color="k", s=90, - label=f"{int(T_pred)}.15 K, {P_pred:.2e} Pa (err {err_pct:.2f}%)", + label=f"TMAP8 {int(T_pred)}.15 K, {P_pred:.2e} Pa (err {err:.2f}%)", ) -# Apply overlays +# --------------------------------------------------------------------------- +# Mean Average Percent Error (MAPE) for the TMAP8 low-to-high sweep portion +# --------------------------------------------------------------------------- +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 + + +# ---------------------------------------------------------------------------- +# - Plots exp scatter vs TMAP8 dashed +# - Calculates MAPE on overlapping atomic-ratio range +# ---------------------------------------------------------------------------- + +base = Path(__file__).resolve().parent +exp_dir = base / "PCT_data" + +fig, ax = plt.subplots(figsize=(12, 10)) + +fallback_cmap = plt.get_cmap("tab10") +fallback_colors = {} +fb_idx = 0 + +# containers to track errors so we can report averages at the end +low_rmse_list = [] +high_rmse_list = [] +sweep_err_list = [] + + +def get_color_for_temp(Tk): + global fb_idx + Tk = int(Tk) + fallback_colors[Tk] = fallback_cmap(fb_idx % 10) + fb_idx += 1 + return fallback_colors[Tk] + + +for Tk in TEMPERATURES_K: + df = data_by_temp[Tk] + P = df[COL_PRESSURE_PA].values + AR = df[COL_ATOM_RATIO].values + color_T = get_color_for_temp(Tk) + + # --- Plot ALL experimental points for this temperature ONCE, so there's + # a single "Data" legend entry per temperature instead of one for the + # low-pressure branch and another for the high-pressure branch. + ax.scatter(AR, P, color=color_T, label=f"{Tk}.15 K Data") + + idx_low = AR < ATOM_RATIO_LOW + if np.any(idx_low): + P_lo = P[idx_low] + AR_lo = AR[idx_low] + fit_lo = atom_ratio_eq_lower_func(Tk, P_lo) + low_rmse_list.append(rmse(AR_lo, fit_lo)) + + Pmin = float(np.nanmax([np.min(P_lo), 1e-12])) + Pmax = float(np.max(P_lo)) + Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) + fits = atom_ratio_eq_lower_func(Tk, Ps) + ax.plot( + fits, + Ps, + linestyle="-", + marker="^", + markevery=0.05, + markersize=7, + lw=1.2, + markeredgecolor="black", + markerfacecolor="none", + color=color_T, + label=f"{Tk}.15 K Low P Fit RMSE {rmse(AR_lo, fit_lo):.3f}", + ) + + idx_mid = (AR >= ATOM_RATIO_LOW) & (AR < 1.4) + # mid-range points already covered by the single scatter call above; + # nothing else to plot/label here. + + idx_hi = AR >= 1.4 + if np.any(idx_hi): + P_hi = P[idx_hi] + AR_hi = AR[idx_hi] + fit_hi = atom_ratio_eq_upper_func(Tk, P_hi) + mask = np.isfinite(fit_hi) + P_hi = P_hi[mask] + AR_hi = AR_hi[mask] + fit_hi = fit_hi[mask] + high_rmse_list.append(rmse(AR_hi, fit_hi)) + + if Tk == 524: + Pmin = float(np.nanmax([np.min(P_hi) + 355, 1e-12])) + else: + Pmin = float(np.nanmax([np.min(P_hi), 1e-12])) + Pmax = float(np.max(P_hi)) + Ps = np.geomspace(Pmin, Pmax, N_SMOOTH) + fits = atom_ratio_eq_upper_func(Tk, Ps) + ax.plot( + fits, + Ps, + linestyle="-", + marker="o", + markevery=0.08, + markersize=7, + markeredgecolor="black", + markerfacecolor="none", + lw=1.2, + color=color_T, + label=f"{Tk}.15 K High P Fit RMSE {rmse(AR_hi, fit_hi):.3f}", + ) + for dfp in tmap_low.values(): - overlay_tmap(dfp) + overlay_tmap(dfp, ax) for dfp in tmap_high.values(): - overlay_tmap(dfp) + overlay_tmap(dfp, ax) -plt.xscale("log") -plt.xlabel("Partial Pressure (Pa)") -plt.ylabel("Atom Ratio (-)") -plt.grid(True) -plt.legend(bbox_to_anchor=(1.18, 1.02)) -plt.tight_layout() -plt.savefig("ZrCoHx_PCT_fit_2D.png", dpi=FIG_DPI) + +for Tk in TEMPERATURES_K: + df = data_by_temp.get(Tk) + ar_exp = df[COL_ATOM_RATIO].values + p_exp = df[COL_PRESSURE_PA].values + + tmap_name = f"ZrCoHx_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() + + mape = compute_mape(ar_tmap, p_tmap, ar_exp, p_exp) + sweep_err_list.append(mape) + + order = np.argsort(ar_tmap) + ax.plot( + ar_tmap[order], + p_tmap[order], + linestyle=":", + lw=2, + label=f"TMAP8 {int(Tk)}.15 K (err={mape:.2f}%)", + ) + +ax.set_yscale("log") +ax.set_xlabel("Atom Ratio (-)") +ax.set_ylabel("Partial Pressure (Pa)") +ax.grid(True, which="both", ls="--", alpha=0.6) + +# ---- Group into Data / Fit / TMAP8 single-point / TMAP8 sweep ---- +handles, labels = ax.get_legend_handles_labels() + +data_h, data_l = [], [] +fit_h, fit_l = [], [] +tmap_single_h, tmap_single_l = [], [] +tmap_sweep_h, tmap_sweep_l = [], [] + +for h, l in zip(handles, labels): + if "Data" in l: # experimental data + data_h.append(h) + data_l.append(l) + elif "Fit RMSE" in l: # fits + fit_h.append(h) + fit_l.append(l) + elif l.startswith("TMAP8") and "Pa (err" in l: # single-point *,x markers + tmap_single_h.append(h) + tmap_single_l.append(l) + else: # TMAP8 sweep curves + tmap_sweep_h.append(h) + tmap_sweep_l.append(l) + +# ---- Pad shorter columns with invisible entries so columns align ---- +n_rows = max(len(data_h), len(fit_h), len(tmap_single_h), len(tmap_sweep_h)) + + +def pad(hs, ls, n): + blank = Line2D([], [], color="none") + hs = hs + [blank] * (n - len(hs)) + ls = ls + [""] * (n - len(ls)) + return hs, ls + + +data_h, data_l = pad(data_h, data_l, n_rows) +fit_h, fit_l = pad(fit_h, fit_l, n_rows) +tmap_single_h, tmap_single_l = pad(tmap_single_h, tmap_single_l, n_rows) +tmap_sweep_h, tmap_sweep_l = pad(tmap_sweep_h, tmap_sweep_l, n_rows) + +# Column-major concatenation: col1=Data, col2=Fit, col3=TMAP8 single-point, col4=TMAP8 sweep +handles = data_h + fit_h + tmap_single_h + tmap_sweep_h +labels = data_l + fit_l + tmap_single_l + tmap_sweep_l + +ax.legend( + handles, + labels, + loc="upper center", + bbox_to_anchor=(0.5, -0.01), + ncol=4, + fontsize=8, + handletextpad=0.6, + columnspacing=1.2, + handlelength=3.5, +) + +fig.tight_layout() +plt.savefig("ZrCoHx_PCT_combined.png", dpi=FIG_DPI, bbox_inches="tight") plt.close(fig) + +# --------------------------------------------------------------------------- +# Print average errors +# --------------------------------------------------------------------------- +if low_rmse_list: + print(f"Average Low P Fit RMSE: {np.mean(low_rmse_list):.4f}") +if high_rmse_list: + print(f"Average High P Fit RMSE: {np.mean(high_rmse_list):.4f}") +if sweep_err_list: + print(f"Average TMAP8 Sweep Error (MAPE): {np.mean(sweep_err_list):.2f}%") diff --git a/test/tests/ZrCo_hydrogen_system/gold/ZrCoHx_PCT_Low_to_High_423K.csv b/test/tests/ZrCo_hydrogen_system/gold/ZrCoHx_PCT_Low_to_High_423K.csv new file mode 100644 index 000000000..27474e914 --- /dev/null +++ b/test/tests/ZrCo_hydrogen_system/gold/ZrCoHx_PCT_Low_to_High_423K.csv @@ -0,0 +1,156 @@ +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 +0,0.050894166975895,0.0014211550873535,262.50880514081,0.014211550873535,2625.0880514081,0.00027737641864971,262.5102262959,25,25,423.15 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+990718126.77835,2.6620477176123,1.1298669323458,12922.137197762,11.228103909805,137306.69094343,0.030301251961842,12923.267064694,19875.855605068,19751.721697584,423.15 +1000000000,2.6620490458255,1.1298980260151,12922.262608144,11.228725704588,137306.7594518,0.030302922437916,12923.39250617,19876.402583887,19752.815516951,423.15 diff --git a/test/tests/ZrCo_hydrogen_system/gold/ZrCoHx_PCT_out.e b/test/tests/ZrCo_hydrogen_system/gold/ZrCoHx_PCT_out.e index bc2ed010e..0529b1add 100644 Binary files a/test/tests/ZrCo_hydrogen_system/gold/ZrCoHx_PCT_out.e and b/test/tests/ZrCo_hydrogen_system/gold/ZrCoHx_PCT_out.e differ diff --git a/test/tests/ZrCo_hydrogen_system/tests b/test/tests/ZrCo_hydrogen_system/tests index ca508e15a..575a34647 100644 --- a/test/tests/ZrCo_hydrogen_system/tests +++ b/test/tests/ZrCo_hydrogen_system/tests @@ -4,8 +4,8 @@ [ZrCoHx_PCT_csv] type = CSVDiff input = ZrCoHx_PCT.i + cli_args = "initial_atomic_fraction=2.5" csvdiff = ZrCoHx_PCT_out.csv - max_parallel = 1 # see #200 requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature.' [] [ZrCoHx_PCT_exodus] @@ -16,103 +16,174 @@ should_execute = false # this test relies on the output files from ZrCoHx_PCT_csv, so it shouldn't be run twice requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature and generate an exodus file.' [] - ## HIGH PRESSURE TESTING ##################### - [ZrCoHx_PCT_T433_1E4P_csv] + [ZrCoHx_PCT_T423_1E4P_csv] type = CSVDiff input =ZrCoHx_PCT.i - cli_args = 'output_file_base=ZrCoHx_PCT_T433_1E4P_out - temperature=433.15 + cli_args = "output_file_base=ZrCoHx_PCT_T423_1E4P_out + temperature=423.15 initial_pressure_H2_enclosure_1=1e4 initial_atomic_fraction=2.5 - Executioner/num_steps=200' - csvdiff = ZrCoHx_PCT_T433_1E4P_out.csv - requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=433.15 K.' + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" + csvdiff = ZrCoHx_PCT_T423_1E4P_out.csv + requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=423.15 K.' [] - [ZrCoHx_PCT_T433_3E4P_csv] + [ZrCoHx_PCT_T524_5E2P_csv] type = CSVDiff input =ZrCoHx_PCT.i - cli_args = 'output_file_base=ZrCoHx_PCT_T433_3E4P_out - temperature=433.15 + cli_args = "output_file_base=ZrCoHx_PCT_T524_5E2P_out + temperature=524.15 + initial_pressure_H2_enclosure_1=5e2 + initial_atomic_fraction=0.3 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" + csvdiff = ZrCoHx_PCT_T524_5E2P_out.csv + requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e2 Pa and T=524.15 K.' + [] + [ZrCoHx_PCT_T524_3E4P_csv] + type = CSVDiff + input =ZrCoHx_PCT.i + cli_args = "output_file_base=ZrCoHx_PCT_T524_3E4P_out + temperature=524.15 initial_pressure_H2_enclosure_1=3e4 - initial_atomic_fraction=2 - Executioner/num_steps=200' - csvdiff = ZrCoHx_PCT_T433_3E4P_out.csv - requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e4 Pa and T=433.15 K.' + initial_atomic_fraction=1.8 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" + csvdiff = ZrCoHx_PCT_T524_3E4P_out.csv + requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=3e4 Pa and T=524.15 K.' [] - [ZrCoHx_PCT_T604_5E4P_csv] + [ZrCoHx_PCT_T604_5E2P_csv] type = CSVDiff input =ZrCoHx_PCT.i - cli_args = 'output_file_base=ZrCoHx_PCT_T604_5E4P_out + cli_args = "output_file_base=ZrCoHx_PCT_T604_5E2P_out + temperature=604.15 + initial_pressure_H2_enclosure_1=5e2 + initial_atomic_fraction=0.3 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" + csvdiff = ZrCoHx_PCT_T604_5E2P_out.csv + requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e2 Pa and T=604.15 K.' + [] + [ZrCoHx_PCT_T604_1E4P_csv] + type = CSVDiff + input =ZrCoHx_PCT.i + cli_args = "output_file_base=ZrCoHx_PCT_T604_5E4P_out temperature=604.15 initial_pressure_H2_enclosure_1=5e4 - initial_atomic_fraction=1.8 - Executioner/num_steps=200' + initial_atomic_fraction=2.0 + Functions/function_BC_concentration_H_enclosure_1/expression=' exp(-${dt_init}*2e-2/t)* ${initial_concentration_H_enclosure_1}'" csvdiff = ZrCoHx_PCT_T604_5E4P_out.csv - max_parallel = 1 # see #200 requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=5e4 Pa and T=604.15 K.' [] - [ZrCoHx_PCT_T573_1E4P_csv] + [ZrCoHx_PCT_Low_to_High_423K_csv] type = CSVDiff - input =ZrCoHx_PCT.i - cli_args = 'output_file_base=ZrCoHx_PCT_T573_1E4P_out - temperature=573.15 - initial_pressure_H2_enclosure_1=1e4 - initial_atomic_fraction=1.41 - Executioner/num_steps=200' - csvdiff = ZrCoHx_PCT_T573_1E4P_out.csv - max_parallel = 1 # see #200 - requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=573.15 K.' - [] - ## LOW PRESSURE TESTING ##################### - [ZrCoHx_PCT_T573_1E3P_csv] + input = ZrCoHx_PCT.i + cli_args = "output_file_base=ZrCoHx_PCT_Low_to_High_423K + temperature=423.15 + initial_pressure_H2_enclosure_1=25 + dt_init=1e-3 + diffusivity_Do=100 + reaction_rate_0=3.9e20 + simulation_time=3000 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((2e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})' + Executioner/nl_rel_tol=8e-6 + Executioner/nl_abs_tol=4e-12" + csvdiff = ZrCoHx_PCT_Low_to_High_423K.csv + requirement = 'The system shall be able to model the entire PCT curves of ZrCoHx at T=423.15 K with an initial pressure of starting at P=20 Pa.' + [] + [ZrCoHx_PCT_Low_to_High_524K_csv] type = CSVDiff - input =ZrCoHx_PCT.i - cli_args = 'output_file_base=ZrCoHx_PCT_T573_1E3P_out - temperature=573.15 - initial_pressure_H2_enclosure_1=1e3 - initial_atomic_fraction=0.4 - Executioner/num_steps=200' - csvdiff = ZrCoHx_PCT_T573_1E3P_out.csv - max_parallel = 1 # see #200 - requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e3 Pa and T=573.15 K.' - [] - [ZrCoHx_PCT_T604_1E4P_csv] + input = ZrCoHx_PCT.i + cli_args = "output_file_base=ZrCoHx_PCT_Low_to_High_524K + temperature=524.15 + initial_pressure_H2_enclosure_1=25 + dt_init=1e-3 + diffusivity_Do=100 + reaction_rate_0=3.9e20 + simulation_time=3000 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((2e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})' + Executioner/nl_rel_tol=8e-6 + Executioner/nl_abs_tol=4e-17" + rel_err = 1e-1 + csvdiff = ZrCoHx_PCT_Low_to_High_524K.csv + requirement = 'The system shall be able to model the entire PCT curves of ZrCoHx at T=524.15 K with an initial pressure of starting at P=20 Pa.' + [] + [ZrCoHx_PCT_Low_to_High_544K_csv] type = CSVDiff - input =ZrCoHx_PCT.i - cli_args = 'output_file_base=ZrCoHx_PCT_T604_1E4P_out - temperature=604.15 - initial_pressure_H2_enclosure_1=1e4 - initial_atomic_fraction=0.45 - Executioner/num_steps=300' - csvdiff = ZrCoHx_PCT_T604_1E4P_out.csv - max_parallel = 1 # see #200 - requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e4 Pa and T=604.15 K.' + input = ZrCoHx_PCT.i + cli_args = "output_file_base=ZrCoHx_PCT_Low_to_High_544K + temperature=544.15 + initial_pressure_H2_enclosure_1=25 + dt_init=1e-3 + diffusivity_Do=100 + reaction_rate_0=3.9e20 + simulation_time=3000 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((2e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})' + Executioner/nl_rel_tol=8e-6 + Executioner/nl_abs_tol=4e-17" + csvdiff = ZrCoHx_PCT_Low_to_High_544K.csv + requirement ='The system shall be able to model the entire PCT curves of ZrCoHx at T=544.15 K with an initial pressure of starting at P=20 Pa.' [] - [ZrCoHx_PCT_T604_6E3P_csv] + [ZrCoHx_PCT_Low_to_High_564K_csv] type = CSVDiff - input =ZrCoHx_PCT.i - cli_args = 'output_file_base=ZrCoHx_PCT_T604_6E3P_out + input = ZrCoHx_PCT.i + cli_args = "output_file_base=ZrCoHx_PCT_Low_to_High_564K + temperature=564.15 + initial_pressure_H2_enclosure_1=25 + dt_init=1e-3 + diffusivity_Do=100 + reaction_rate_0=3.9e20 + simulation_time=3000 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((2e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})' + Executioner/nl_rel_tol=8e-6 + Executioner/nl_abs_tol=4e-17" + csvdiff = ZrCoHx_PCT_Low_to_High_564K.csv + requirement = 'The system shall be able to model the entire PCT curves of ZrCoHx at T=564.15 K with an initial pressure of starting at P=20 Pa.' + [] + [ZrCoHx_PCT_Low_to_High_584K_csv] + type = CSVDiff + input = ZrCoHx_PCT.i + cli_args = "output_file_base=ZrCoHx_PCT_Low_to_High_584K + temperature=584.15 + initial_pressure_H2_enclosure_1=25 + dt_init=1e-3 + diffusivity_Do=100 + reaction_rate_0=3.9e20 + simulation_time=3000 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((2e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})' + Executioner/nl_rel_tol=8e-6 + Executioner/nl_abs_tol=4e-17" + csvdiff = ZrCoHx_PCT_Low_to_High_584K.csv + requirement = 'The system shall be able to model the entire PCT curves of ZrCoHx at T=584.15 K with an initial pressure of starting at P=20 Pa.' + [] + [ZrCoHx_PCT_Low_to_High_604K_csv] + type = CSVDiff + input = ZrCoHx_PCT.i + cli_args = "output_file_base=ZrCoHx_PCT_Low_to_High_604K temperature=604.15 - initial_pressure_H2_enclosure_1=6e3 - initial_atomic_fraction=0.4 - Executioner/num_steps=200' - csvdiff = ZrCoHx_PCT_T604_6E3P_out.csv - max_parallel = 1 # see #200 - requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=6e3 Pa and T=604.15 K.' - [] - [ZrCoHx_PCT_T433_1E2P_csv] + initial_pressure_H2_enclosure_1=25 + dt_init=1e-3 + diffusivity_Do=100 + reaction_rate_0=3.9e20 + simulation_time=3000 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((2e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})' + Executioner/nl_rel_tol=8e-6 + Executioner/nl_abs_tol=4e-17" + csvdiff = ZrCoHx_PCT_Low_to_High_604K.csv + requirement = 'The system shall be able to model the entire PCT curves of ZrCoHx at T=604.15 K with an initial pressure of starting at P=20 Pa.' + [] + [ZrCoHx_PCT_Low_to_High_624K_csv] type = CSVDiff - input =ZrCoHx_PCT.i - cli_args = 'output_file_base=ZrCoHx_PCT_T433_1E2P_out - temperature=433.15 - initial_pressure_H2_enclosure_1=1e2 - initial_atomic_fraction=0.3 - Executioner/num_steps=200' - csvdiff = ZrCoHx_PCT_T433_1E2P_out.csv - max_parallel = 1 # see #200 - requirement = 'The system shall be able to model the PCT curves of ZrCoHx to determine the surface atomic fraction as a function of pressure and temperature for P=1e2 Pa and T=433.15 K.' + input = ZrCoHx_PCT.i + cli_args = "output_file_base=ZrCoHx_PCT_Low_to_High_624K + temperature=624.15 + dt_init=1e-3 + initial_pressure_H2_enclosure_1=25 + diffusivity_Do=100 + reaction_rate_0=3.9e20 + simulation_time=3000 + Functions/function_BC_concentration_H_enclosure_1/expression='(${initial_pressure_H2_enclosure_1} + t*((2e5 - ${initial_pressure_H2_enclosure_1} )/${simulation_time})) * 2.0 / (8.3145 * ${temperature})' + Executioner/nl_rel_tol=8e-6 + Executioner/nl_abs_tol=4e-17" + csvdiff = ZrCoHx_PCT_Low_to_High_624K.csv + requirement = 'The system shall be able to model the entire PCT curves of ZrCoHx at T=624.15 K with an initial pressure of starting at P=20 Pa.' [] - ############## END OF LOW PRESSURE TESTING [ZrCoHx_PCT_comparison] type = RunCommand command = 'python3 comparison_ZrCoHx_PCT.py'