Add H2 EVO case in notorch (dfLowMachFOAM)

examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/H2/Allclean

@@ -0,0 +1,9 @@
+#!/bin/sh
+cd ${0%/*} || exit 1    # Run from this directory
+
+echo "Cleaning log.*"
+rm log.*
+echo "Cleaning processor*"
+rm -r processor*
+echo "Cleaning polyMesh/"
+rm -r constant/polyMesh

examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/H2/Allrun

@@ -0,0 +1,11 @@
+#!/bin/sh
+cd ${0%/*} || exit 1    # Run from this directory
+
+# Source tutorial run functions
+. $WM_PROJECT_DIR/bin/tools/RunFunctions
+
+application=dfLowMachFoam
+
+runApplication blockMesh
+runApplication decomposePar
+runApplication mpirun -np 8 --allow-run-as-root $application -parallel

examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/H2/Burke2012_s9r23.yaml

@@ -0,0 +1,242 @@
+generator: cti2yaml
+cantera-version: 2.5.1
+date: Tue, 24 Oct 2023 17:09:01 +0800
+input-files: [Burke2012_s9s.cti]
+
+units: {length: cm, quantity: mol, activation-energy: cal/mol}
+
+phases:
+- name: gas
+  thermo: ideal-gas
+  elements: [H, O, N]
+  species: [H, H2, O, OH, H2O, O2, HO2, H2O2, N2]
+  kinetics: gas
+  reactions: all
+  transport: mixture-averaged
+  state:
+    T: 300.0
+    P: 1.01325e+05
+
+species:
+- name: H
+  composition: {H: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [300.0, 1000.0, 5000.0]
+    data:
+    - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176]
+    - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547163e+04, -0.4601176]
+  transport:
+    model: gas
+    geometry: atom
+    diameter: 2.05
+    well-depth: 145.0
+  note: '120186'
+- name: H2
+  composition: {H: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [300.0, 1000.0, 5000.0]
+    data:
+    - [3.298124, 8.249442e-04, -8.143015e-07, -9.475434e-11, 4.134872e-13,
+      -1012.521, -3.294094]
+    - [2.991423, 7.000644e-04, -5.633829e-08, -9.231578e-12, 1.582752e-15,
+      -835.034, -1.35511]
+  transport:
+    model: gas
+    geometry: linear
+    diameter: 2.92
+    well-depth: 38.0
+    polarizability: 0.79
+    rotational-relaxation: 280.0
+  note: '121286'
+- name: O
+  composition: {O: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [300.0, 1000.0, 5000.0]
+    data:
+    - [2.946429, -1.638166e-03, 2.421032e-06, -1.602843e-09, 3.890696e-13,
+      2.914764e+04, 2.963995]
+    - [2.54206, -2.755062e-05, -3.102803e-09, 4.551067e-12, -4.368052e-16,
+      2.92308e+04, 4.920308]
+  transport:
+    model: gas
+    geometry: atom
+    diameter: 2.75
+    well-depth: 80.0
+  note: '120186'
+- name: OH
+  composition: {H: 1, O: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 6000.0]
+    data:
+    - [4.12530561, -3.22544939e-03, 6.52764691e-06, -5.79853643e-09, 2.06237379e-12,
+      3346.30913, -0.69043296]
+    - [2.86472886, 1.05650448e-03, -2.59082758e-07, 3.05218674e-11, -1.33195876e-15,
+      3683.62875, 5.70164073]
+  transport:
+    model: gas
+    geometry: linear
+    diameter: 2.75
+    well-depth: 80.0
+  note: S9/01
+- name: H2O
+  composition: {H: 2, O: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [300.0, 1000.0, 5000.0]
+    data:
+    - [3.386842, 3.474982e-03, -6.354696e-06, 6.968581e-09, -2.506588e-12,
+      -3.020811e+04, 2.590233]
+    - [2.672146, 3.056293e-03, -8.73026e-07, 1.200996e-10, -6.391618e-15,
+      -2.989921e+04, 6.862817]
+  transport:
+    model: gas
+    geometry: nonlinear
+    diameter: 2.605
+    well-depth: 572.4
+    dipole: 1.844
+    rotational-relaxation: 4.0
+  note: '20387'
+- name: O2
+  composition: {O: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [300.0, 1000.0, 5000.0]
+    data:
+    - [3.212936, 1.127486e-03, -5.75615e-07, 1.313877e-09, -8.768554e-13,
+      -1005.249, 6.034738]
+    - [3.697578, 6.135197e-04, -1.258842e-07, 1.775281e-11, -1.136435e-15,
+      -1233.93, 3.189166]
+  transport:
+    model: gas
+    geometry: linear
+    diameter: 3.458
+    well-depth: 107.4
+    polarizability: 1.6
+    rotational-relaxation: 3.8
+  note: '121386'
+- name: HO2
+  composition: {H: 1, O: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [4.30179801, -4.74912051e-03, 2.11582891e-05, -2.42763894e-08, 9.29225124e-12,
+      294.80804, 3.71666245]
+    - [4.0172109, 2.23982013e-03, -6.3365815e-07, 1.1424637e-10, -1.07908535e-14,
+      111.856713, 3.78510215]
+  transport:
+    model: gas
+    geometry: nonlinear
+    diameter: 3.458
+    well-depth: 107.4
+    rotational-relaxation: 1.0
+  note: L5/89
+- name: H2O2
+  composition: {H: 2, O: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [300.0, 1000.0, 5000.0]
+    data:
+    - [3.388754, 6.569226e-03, -1.485013e-07, -4.625806e-09, 2.471515e-12,
+      -1.766315e+04, 6.785363]
+    - [4.573167, 4.336136e-03, -1.474689e-06, 2.348904e-10, -1.431654e-14,
+      -1.800696e+04, 0.501137]
+  transport:
+    model: gas
+    geometry: nonlinear
+    diameter: 3.458
+    well-depth: 107.4
+    rotational-relaxation: 3.8
+  note: '120186'
+- name: N2
+  composition: {N: 2}
+  thermo:
+    model: NASA7
+    temperature-ranges: [300.0, 1000.0, 5000.0]
+    data:
+    - [3.298677, 1.40824e-03, -3.963222e-06, 5.641515e-09, -2.444855e-12,
+      -1020.9, 3.950372]
+    - [2.92664, 1.487977e-03, -5.684761e-07, 1.009704e-10, -6.753351e-15,
+      -922.7977, 5.980528]
+  transport:
+    model: gas
+    geometry: linear
+    diameter: 3.621
+    well-depth: 97.53
+    polarizability: 1.76
+    rotational-relaxation: 4.0
+  note: '121286'
+
+reactions:
+- equation: H + O2 <=> O + OH  # Reaction 1
+  rate-constant: {A: 1.04e+14, b: 0.0, Ea: 1.5286e+04}
+- equation: O + H2 <=> H + OH  # Reaction 2
+  rate-constant: {A: 3.818e+12, b: 0.0, Ea: 7948.0}
+  duplicate: true
+- equation: O + H2 <=> H + OH  # Reaction 3
+  rate-constant: {A: 8.792e+14, b: 0.0, Ea: 1.917e+04}
+  duplicate: true
+- equation: H2 + OH <=> H2O + H  # Reaction 4
+  rate-constant: {A: 2.16e+08, b: 1.51, Ea: 3430.0}
+- equation: OH + OH <=> O + H2O  # Reaction 5
+  rate-constant: {A: 3.34e+04, b: 2.42, Ea: -1930.0}
+- equation: H2 + M <=> H + H + M  # Reaction 6
+  type: three-body
+  rate-constant: {A: 4.577e+19, b: -1.4, Ea: 1.0438e+05}
+  efficiencies: {H2: 2.5, H2O: 12.0}
+- equation: O + O + M <=> O2 + M  # Reaction 7
+  type: three-body
+  rate-constant: {A: 6.165e+15, b: -0.5, Ea: 0.0}
+  efficiencies: {H2: 2.5, H2O: 12.0}
+- equation: O + H + M <=> OH + M  # Reaction 8
+  type: three-body
+  rate-constant: {A: 4.714e+18, b: -1.0, Ea: 0.0}
+  efficiencies: {H2: 2.5, H2O: 12.0}
+- equation: H2O + M <=> H + OH + M  # Reaction 9
+  type: three-body
+  rate-constant: {A: 6.064e+27, b: -3.322, Ea: 1.2079e+05}
+  efficiencies: {H2: 3.0, H2O: 0.0, N2: 2.0, O2: 1.5}
+- equation: H2O + H2O <=> H + OH + H2O  # Reaction 10
+  rate-constant: {A: 1.006e+26, b: -2.44, Ea: 1.2018e+05}
+- equation: H + O2 (+ M) <=> HO2 (+ M)  # Reaction 11
+  type: falloff
+  low-P-rate-constant: {A: 6.366e+20, b: -1.72, Ea: 524.8}
+  high-P-rate-constant: {A: 4.65084e+12, b: 0.44, Ea: 0.0}
+  Troe: {A: 0.5, T3: 1.0e-30, T1: 1.0e+30}
+  efficiencies: {H2: 2.0, H2O: 14.0, O2: 0.78}
+- equation: HO2 + H <=> H2 + O2  # Reaction 12
+  rate-constant: {A: 2.75e+06, b: 2.09, Ea: -1451.0}
+- equation: HO2 + H <=> OH + OH  # Reaction 13
+  rate-constant: {A: 7.079e+13, b: 0.0, Ea: 295.0}
+- equation: HO2 + O <=> O2 + OH  # Reaction 14
+  rate-constant: {A: 2.85e+10, b: 1.0, Ea: -723.93}
+- equation: HO2 + OH <=> H2O + O2  # Reaction 15
+  rate-constant: {A: 2.89e+13, b: 0.0, Ea: -497.0}
+- equation: HO2 + HO2 <=> H2O2 + O2  # Reaction 16
+  rate-constant: {A: 4.2e+14, b: 0.0, Ea: 1.1982e+04}
+  duplicate: true
+- equation: HO2 + HO2 <=> H2O2 + O2  # Reaction 17
+  rate-constant: {A: 1.3e+11, b: 0.0, Ea: -1629.3}
+  duplicate: true
+- equation: H2O2 (+ M) <=> OH + OH (+ M)  # Reaction 18
+  type: falloff
+  low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 4.8749e+04}
+  high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.8749e+04}
+  Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30}
+  efficiencies: {H2: 3.7, H2O: 7.5, H2O2: 7.7, N2: 1.5, O2: 1.2}
+- equation: H2O2 + H <=> H2O + OH  # Reaction 19
+  rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3970.0}
+- equation: H2O2 + H <=> HO2 + H2  # Reaction 20
+  rate-constant: {A: 4.82e+13, b: 0.0, Ea: 7950.0}
+- equation: H2O2 + O <=> OH + HO2  # Reaction 21
+  rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3970.0}
+- equation: H2O2 + OH <=> HO2 + H2O  # Reaction 22
+  rate-constant: {A: 1.74e+12, b: 0.0, Ea: 318.0}
+  duplicate: true
+- equation: H2O2 + OH <=> HO2 + H2O  # Reaction 23
+  rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7270.0}
+  duplicate: true

examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/H2/constant/CanteraTorchProperties

@@ -0,0 +1,47 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Version:  7
+     \\/     M anipulation  |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version          2.0;
+    format           ascii;
+    class            dictionary;
+    location         "constant";
+    object           CanteraTorchProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+chemistry            on;
+
+CanteraMechanismFile "Burke2012_s9r23.yaml";
+
+transportModel       "Mix";
+
+odeCoeffs
+{
+    "relTol"         1e-6;
+    "absTol"         1e-10;
+}
+
+inertSpecie          "N2";
+
+splittingStrategy    off;
+
+TorchSettings
+{
+    torch            off;
+}
+
+loadbalancing
+{
+    active           true;
+    log              false;
+    algorithm        allAverage;//headTail;
+}
+
+
+// ************************************************************************* //

examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/H2/constant/combustionProperties

@@ -0,0 +1,20 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Version:  7
+     \\/     M anipulation  |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      ascii;
+    class       dictionary;
+    location    "constant";
+    object      combustionProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+combustionModel  laminar;
+
+// ************************************************************************* //

examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/H2/constant/g

@@ -0,0 +1,22 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Version:  7
+     \\/     M anipulation  |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      binary;
+    class       uniformDimensionedVectorField;
+    location    "constant";
+    object      g;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+dimensions      [0 1 -2 0 0 0 0];
+value           (0 -9.81 0);
+
+
+// ************************************************************************* //

examples/dfLowMachFoam/notorch/twoD_temporally_evolving_jet/H2/constant/sprayCloudProperties

@@ -0,0 +1,26 @@
+/*--------------------------------*- C++ -*----------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Version:  7
+     \\/     M anipulation  |
+\*---------------------------------------------------------------------------*/
+FoamFile
+{
+    version     2.0;
+    format      binary;
+    class       dictionary;
+    location    "constant";
+    object      SprayCloudProperties;
+}
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+solution
+{
+    active          false;
+    coupled         false;
+    transient       no;
+    cellValueSourceCorrection off;
+}
+
+// ************************************************************************* //