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Add H2 EVO case in notorch (dfLowMachFOAM) by xu-23 · Pull Request #584 · deepmodeling/deepflame-dev · GitHub

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      • H.gz
      • H2.gz
      • H2O.gz
      • H2O2.gz
      • HO2.gz
      • N2.gz
      • O.gz
      • O2.gz
      • OH.gz
      • T.gz
      • U.gz
      • p.gz
    • Allclean
    • Allrun
    • Burke2012_s9r23.yaml
      • CanteraTorchProperties
      • combustionProperties
      • g
      • sprayCloudProperties
      • thermophysicalProperties
      • turbulenceProperties
      • blockMeshDict
      • controlDict
      • decomposeParDict
      • fvSchemes
      • fvSolution
      • setFieldsDict
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#!/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
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#!/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
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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
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/*--------------------------------*- 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;
}


// ************************************************************************* //
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/*--------------------------------*- 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;

// ************************************************************************* //
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/*--------------------------------*- 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);


// ************************************************************************* //
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@@ -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;
}

// ************************************************************************* //
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