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Merge branch 'master' of /home/noisy3/OpenFOAM/OpenFOAM-dev

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This commit is contained in:
mattijs 2010-11-24 11:48:44 +00:00
commit 24c6772a93
111 changed files with 33731 additions and 96 deletions
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3
applications/solvers/combustion/chemFoam/Make/files Normal file
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@ -0,0 +1,3 @@
chemFoam.C
EXE = $(FOAM_APPBIN)/chemFoam

21
applications/solvers/combustion/chemFoam/Make/options Normal file
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@ -0,0 +1,21 @@
EXE_INC = \
-I$(LIB_SRC)/finiteVolume/lnInclude \
-I$(LIB_SRC)/turbulenceModels/compressible/turbulenceModel \
-I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \
-I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \
-I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \
-I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \
-I$(LIB_SRC)/thermophysicalModels/laminarFlameSpeed/lnInclude \
-I$(LIB_SRC)/ODE/lnInclude\
-I$(LIB_SRC)/thermophysicalModels/chemistryModel/lnInclude \
EXE_LIBS = \
-lfiniteVolume \
-lcompressibleRASModels \
-lreactionThermophysicalModels \
-lbasicThermophysicalModels \
-lchemistryModel \
-lODE \
-lthermophysicalFunctions \
-lspecie

12
applications/solvers/combustion/chemFoam/YEqn.H Normal file
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@ -0,0 +1,12 @@
{
forAll(Y, specieI)
{
volScalarField& Yi = Y[specieI];
solve
(
fvm::ddt(rho, Yi) - chemistry.RR(specieI),
mesh.solver("Yi")
);
}
}

93
applications/solvers/combustion/chemFoam/chemFoam.C Normal file
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@ -0,0 +1,93 @@
/*---------------------------------------------------------------------------*\
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2010-2010 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
License
This file is part of OpenFOAM.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
Application
chemFoam
Description
Solver for chemistry problems
- designed for use on single cell cases to provide comparison against
other chemistry solvers
- single cell mesh created on-the-fly
- fields created on the fly from the initial conditions
\*---------------------------------------------------------------------------*/
#include "fvCFD.H"
#include "hCombustionThermo.H"
#include "turbulenceModel.H"
#include "psiChemistryModel.H"
#include "chemistrySolver.H"
#include "OFstream.H"
#include "thermoPhysicsTypes.H"
#include "basicMultiComponentMixture.H"
#include "cellModeller.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
int main(int argc, char *argv[])
{
#include "setRootCase.H"
#include "createTime.H"
#include "createSingleCellMesh.H"
#include "createFields.H"
#include "readInitialConditions.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
Info<< "\nStarting time loop\n" << endl;
while (runTime.run())
{
#include "readControls.H"
#include "setDeltaT.H"
runTime++;
Info<< "Time = " << runTime.timeName() << nl << endl;
#include "solveChemistry.H"
{
#include "YEqn.H"
#include "hEqn.H"
#include "pEqn.H"
}
#include "output.H"
Info<< "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
<< " ClockTime = " << runTime.elapsedClockTime() << " s"
<< nl << endl;
}
Info << "Number of steps = " << runTime.timeIndex() << endl;
Info << "End" << nl << endl;
return(0);
}
// ************************************************************************* //

57
applications/solvers/combustion/chemFoam/createBaseFields.H Normal file
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@ -0,0 +1,57 @@
// write base thermo fields - not registered since will be re-read by
// thermo package
Info<< "Creating base fields for time " << runTime.timeName() << endl;
{
volScalarField Ydefault
(
IOobject
(
"Ydefault",
runTime.timeName(),
mesh,
IOobject::READ_IF_PRESENT,
IOobject::NO_WRITE,
false
),
mesh,
dimensionedScalar("Ydefault", dimless, 1)
);
Ydefault.write();
volScalarField p
(
IOobject
(
"p",
runTime.timeName(),
mesh,
IOobject::READ_IF_PRESENT,
IOobject::NO_WRITE,
false
),
mesh,
dimensionedScalar("p", dimPressure, p0)
);
p.write();
volScalarField T
(
IOobject
(
"T",
runTime.timeName(),
mesh,
IOobject::READ_IF_PRESENT,
IOobject::NO_WRITE,
false
),
mesh,
dimensionedScalar("T", dimTemperature, T0)
);
T.write();
}

84
applications/solvers/combustion/chemFoam/createFields.H Normal file
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@ -0,0 +1,84 @@
if (mesh.nCells() != 1)
{
FatalErrorIn(args.executable())
<< "Solver only applicable to single cell cases"
<< exit(FatalError);
}
Info<< "Reading initial conditions.\n" << endl;
IOdictionary initialConditions
(
IOobject
(
"initialConditions",
runTime.constant(),
runTime,
IOobject::MUST_READ_IF_MODIFIED,
IOobject::NO_WRITE
)
);
scalar p0 = readScalar(initialConditions.lookup("p"));
scalar T0 = readScalar(initialConditions.lookup("T"));
#include "createBaseFields.H"
Info<< nl << "Reading thermophysicalProperties" << endl;
autoPtr<psiChemistryModel> pChemistry(psiChemistryModel::New(mesh));
psiChemistryModel& chemistry = pChemistry();
scalar dtChem = refCast<const psiChemistryModel>(chemistry).deltaTChem()[0];
hsCombustionThermo& thermo = chemistry.thermo();
basicMultiComponentMixture& composition = thermo.composition();
PtrList<volScalarField>& Y = composition.Y();
volScalarField rho
(
IOobject
(
"rho",
runTime.timeName(),
runTime,
IOobject::NO_READ,
IOobject::AUTO_WRITE
),
thermo.rho()
);
volScalarField& p = thermo.p();
volScalarField& hs = thermo.hs();
volVectorField U
(
IOobject
(
"U",
runTime.timeName(),
runTime,
IOobject::NO_READ,
IOobject::NO_WRITE
),
mesh,
dimensionedVector("zero", dimVelocity, vector::zero),
p.boundaryField().types()
);
#include "createPhi.H"
Info << "Creating turbulence model.\n" << endl;
autoPtr<compressible::turbulenceModel> turbulence
(
compressible::turbulenceModel::New
(
rho,
U,
phi,
thermo
)
);
OFstream post(args.path()/"chemFoam.out");
post<< "# Time" << token::TAB << "Temperature [K]" << token::TAB
<< "Pressure [Pa]" << endl;

38
applications/solvers/combustion/chemFoam/createSingleCellMesh.H Normal file
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@ -0,0 +1,38 @@
Info<< "Constructing single cell mesh" << nl << endl;
labelList owner(6, 0);
labelList neighbour(0);
pointField points(8);
points[0] = vector(0, 0, 0);
points[1] = vector(1, 0, 0);
points[2] = vector(1, 1, 0);
points[3] = vector(0, 1, 0);
points[4] = vector(0, 0, 1);
points[5] = vector(1, 0, 1);
points[6] = vector(1, 1, 1);
points[7] = vector(0, 1, 1);
const cellModel& hexa = *(cellModeller::lookup("hex"));
faceList faces = hexa.modelFaces();
fvMesh mesh
(
IOobject
(
fvMesh::defaultRegion,
runTime.timeName(),
runTime,
IOobject::NO_READ
),
xferMove<Field<vector> >(points),
faces.xfer(),
owner.xfer(),
neighbour.xfer()
);
List<polyPatch*> patches(1);
patches[0] = new emptyPolyPatch("boundary", 6, 0, 0, mesh.boundaryMesh());
mesh.addFvPatches(patches);

10
applications/solvers/combustion/chemFoam/hEqn.H Normal file
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@ -0,0 +1,10 @@
{
if (constProp == "volume")
{
hs[0] = u0 + p[0]/rho[0] + integratedHeat;
}
else
{
hs[0] = hs0 + integratedHeat;
}
}

11
applications/solvers/combustion/chemFoam/output.H Normal file
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@ -0,0 +1,11 @@
runTime.write();
Info<< "Sh = " << Sh
<< ", T = " << thermo.T()[0]
<< ", p = " << thermo.p()[0]
<< ", " << Y[0].name() << " = " << Y[0][0]
<< endl;
post<< runTime.value() << token::TAB << thermo.T()[0] << token::TAB
<< thermo.p()[0] << endl;

9
applications/solvers/combustion/chemFoam/pEqn.H Normal file
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@ -0,0 +1,9 @@
{
thermo.correct();
rho = thermo.rho();
if (constProp == "volume")
{
p[0] = rho0*R0*thermo.T()[0];
rho[0] = rho0;
}
}

8
applications/solvers/combustion/chemFoam/readControls.H Normal file
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@ -0,0 +1,8 @@
if (runTime.controlDict().lookupOrDefault("suppressSolverInfo", false))
{
lduMatrix::debug = 0;
}
Switch adjustTimeStep(runTime.controlDict().lookup("adjustTimeStep"));
scalar maxDeltaT(readScalar(runTime.controlDict().lookup("maxDeltaT")));

111
applications/solvers/combustion/chemFoam/readInitialConditions.H Normal file
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@ -0,0 +1,111 @@
word constProp(initialConditions.lookup("constantProperty"));
if (constProp == "pressure" || constProp == "volume")
{
Info << constProp << " will be held constant." << nl
<< " p = " << p[0] << " [Pa]" << nl
<< " T = " << thermo.T()[0] << " [K] " << nl
<< " rho = " << rho[0] << " [kg/m3]" << nl
<< endl;
}
else
{
FatalError << "in initialConditions, unknown constantProperty type "
<< constProp << nl << " Valid types are: pressure volume."
<< abort(FatalError);
}
word fractionBasis(initialConditions.lookup("fractionBasis"));
if ((fractionBasis != "mass") && (fractionBasis != "mole"))
{
FatalError << "in initialConditions, unknown fractionBasis type " << nl
<< "Valid types are: mass or mole."
<< fractionBasis << abort(FatalError);
}
label nSpecie = Y.size();
PtrList<gasThermoPhysics> specieData(Y.size());
forAll(specieData, i)
{
specieData.set
(
i,
new gasThermoPhysics
(
dynamic_cast<const reactingMixture<gasThermoPhysics>&>
(thermo).speciesData()[i]
)
);
}
scalarList Y0(nSpecie, 0.0);
scalarList X0(nSpecie, 0.0);
dictionary fractions(initialConditions.subDict("fractions"));
if (fractionBasis == "mole")
{
forAll(Y, i)
{
const word& name = Y[i].name();
if (fractions.found(name))
{
X0[i] = readScalar(fractions.lookup(name));
}
}
scalar mw = 0.0;
const scalar mTot = sum(X0);
forAll(Y, i)
{
X0[i] /= mTot;
mw += specieData[i].W()*X0[i];
}
forAll(Y, i)
{
Y0[i] = X0[i]*specieData[i].W()/mw;
}
}
else // mass fraction
{
forAll(Y, i)
{
const word& name = Y[i].name();
if (fractions.found(name))
{
Y0[i] = readScalar(fractions.lookup(name));
}
}
scalar invW = 0.0;
const scalar mTot = sum(Y0);
forAll(Y, i)
{
Y0[i] /= mTot;
invW += Y0[i]/specieData[i].W();
}
const scalar mw = 1.0/invW;
forAll(Y, i)
{
X0[i] = Y0[i]*mw/specieData[i].W();
}
}
scalar hs0 = 0.0;
forAll(Y, i)
{
Y[i] = Y0[i];
hs0 += Y0[i]*specieData[i].Hs(T0);
}
hs = dimensionedScalar("hs", dimEnergy/dimMass, hs0);
thermo.correct();
rho = thermo.rho();
scalar rho0 = rho[0];
scalar u0 = hs0 - p0/rho0;
scalar R0 = p0/(rho0*T0);
scalar integratedHeat = 0.0;

6
applications/solvers/combustion/chemFoam/setDeltaT.H Normal file
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@ -0,0 +1,6 @@
if (adjustTimeStep)
{
runTime.setDeltaT(min(dtChem, maxDeltaT));
Info<< "deltaT = " << runTime.deltaT().value() << endl;
}

7
applications/solvers/combustion/chemFoam/solveChemistry.H Normal file
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@ -0,0 +1,7 @@
dtChem = chemistry.solve
(
runTime.value() - runTime.deltaT().value(),
runTime.deltaT().value()
);
scalar Sh = chemistry.Sh()()[0]/rho[0];
integratedHeat += Sh*runTime.deltaT().value();

4
applications/utilities/postProcessing/lagrangian/steadyParticleTracks/steadyParticleTracksTemplates.C
View File

@ -118,8 +118,8 @@ void writeVTKFields
forAll(values, fieldI)
{
Info<< " writing field " << fieldNames[fieldI] << endl;
os << nl << fieldNames[fieldI] << ' ' << pTraits<Type>::nComponents << ' '
<< values[fieldI].size() << " float" << nl;
os << nl << fieldNames[fieldI] << ' ' << pTraits<Type>::nComponents
<< ' ' << values[fieldI].size() << " float" << nl;
label offset = 0;
forAll(agePerTrack, trackI)
{

16
bin/tools/CleanFunctions
View File

@ -67,13 +67,15 @@ cleanCase()
rm -rf forces* > /dev/null 2>&1
rm -rf sets > /dev/null 2>&1
rm -rf system/machines > /dev/null 2>&1
(cd constant/polyMesh && \
rm -rf \
allOwner* cell* face* meshModifiers* \
owner* neighbour* point* edge* \
cellLevel* pointLevel* refinementHistory* surfaceIndex* sets \
> /dev/null 2>&1 \
)
if [ -d "constant/polyMesh" ]; then
(cd constant/polyMesh && \
rm -rf \
allOwner* cell* face* meshModifiers* \
owner* neighbour* point* edge* \
cellLevel* pointLevel* refinementHistory* surfaceIndex* sets \
> /dev/null 2>&1 \
)
fi
(cd constant && \
rm -rf \
cellToRegion cellLevel* pointLevel* \

11
src/OpenFOAM/primitives/random/cachedRandom/cachedRandom.C
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@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
\*---------------------------------------------------------------------------*/

11
src/OpenFOAM/primitives/random/cachedRandom/cachedRandom.H
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@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
Class
Foam::cachedRandom

11
src/OpenFOAM/primitives/random/cachedRandom/cachedRandomI.H
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@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
\*---------------------------------------------------------------------------*/

11
src/OpenFOAM/primitives/random/cachedRandom/cachedRandomTemplates.C
View File

@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
\*---------------------------------------------------------------------------*/

3
src/finiteVolume/cfdTools/general/SRF/SRFModel/SRFModel/SRFModel.H
View File

@ -75,7 +75,7 @@ protected:
//- Reference to the mesh
const fvMesh& mesh_;
//- Axis of rotation
//- Axis of rotation, a direction vector which passes through the origin
vector axis_;
//- SRF model coeficients dictionary
@ -185,4 +185,3 @@ public:
#endif
// ************************************************************************* //

11
src/finiteVolume/fields/fvPatchFields/derived/swirlFlowRateInletVelocity/swirlFlowRateInletVelocityFvPatchVectorField.H
View File

@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
Class
Foam::swirlFlowRateInletVelocityFvPatchVectorField

2
src/lagrangian/intermediate/parcels/include/makeParcelSurfaceFilmModels.H
View File

@ -51,5 +51,3 @@ License
#endif
// ************************************************************************* //

42
src/lagrangian/intermediate/particleForces/particleForces.C
View File

@ -29,6 +29,7 @@ License
#include "fvcGrad.H"
#include "mathematicalConstants.H"
#include "electromagneticConstants.H"
#include "SRFModel.H"
// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * //
@ -63,6 +64,7 @@ Foam::particleForces::particleForces(const fvMesh& mesh)
pressureGradient_(false),
paramagnetic_(false),
magneticSusceptibility_(0.0),
refFrame_(rfInertial),
UName_("undefined_UName"),
HdotGradHName_("undefined_HdotGradHName")
{}
@ -86,6 +88,7 @@ Foam::particleForces::particleForces
pressureGradient_(dict_.lookup("pressureGradient")),
paramagnetic_(dict_.lookup("paramagnetic")),
magneticSusceptibility_(0.0),
refFrame_(rfInertial),
UName_(dict_.lookupOrDefault<word>("UName", "U")),
HdotGradHName_(dict_.lookupOrDefault<word>("HdotGradHName", "HdotGradH"))
{
@ -98,6 +101,30 @@ Foam::particleForces::particleForces
{
dict_.lookup("magneticSusceptibility") >> magneticSusceptibility_;
}
if (dict_.found("referenceFrame"))
{
word rf(dict_.lookup("referenceFrame"));
if (rf == "SRF")
{
refFrame_ = rfSRF;
}
else if (rf != "inertial")
{
FatalErrorIn
(
"Foam::particleForces::particleForces"
"("
"const fvMesh& mesh,"
"const dictionary& dict,"
"const vector& g"
")"
)
<< "Unknown referenceFrame, options are inertial and SRF."
<< abort(FatalError);
}
}
}
@ -114,6 +141,7 @@ Foam::particleForces::particleForces(const particleForces& f)
pressureGradient_(f.pressureGradient_),
paramagnetic_(f.paramagnetic_),
magneticSusceptibility_(f.magneticSusceptibility_),
refFrame_(f.refFrame_),
UName_(f.UName_),
HdotGradHName_(f.HdotGradHName_)
{}
@ -305,6 +333,20 @@ Foam::vector Foam::particleForces::calcNonCoupled
// acceleration
}
if (refFrame_ == rfSRF)
{
const SRF::SRFModel& srf =
mesh_.lookupObject<SRF::SRFModel>("SRFProperties");
const vector& omega = srf.omega().value();
const vector& axis = srf.axis();
vector r = position - axis*(axis & position);
// Coriolis and centrifugal acceleration terms
accelTot += 2*(U ^ omega) + (omega ^ (r ^ omega));
}
return accelTot;
}

10
src/lagrangian/intermediate/particleForces/particleForces.H
View File

@ -59,6 +59,13 @@ class particleForces
{
// Private data
//- Reference frame type
enum refFrame
{
rfInertial,
rfSRF
};
//- Reference to the mesh database
const fvMesh& mesh_;
@ -95,6 +102,9 @@ class particleForces
//- Magnetic susceptibility of particle
scalar magneticSusceptibility_;
//- Reference frame accelerations
refFrame refFrame_;
// Additional info

5
src/lagrangian/intermediate/submodels/Kinematic/SurfaceFilmModel/NoSurfaceFilm/NoSurfaceFilm.C
View File

@ -69,8 +69,9 @@ bool Foam::NoSurfaceFilm<CloudType>::active() const
template<class CloudType>
bool Foam::NoSurfaceFilm<CloudType>::transferParcel
(
const parcelType&,
const label
parcelType&,
const polyPatch&,
bool&
)
{
return false;

5
src/lagrangian/intermediate/submodels/Kinematic/SurfaceFilmModel/NoSurfaceFilm/NoSurfaceFilm.H
View File

@ -98,8 +98,9 @@ public:
// Returns true if parcel is to be transferred
virtual bool transferParcel
(
const parcelType& p,
const label patchI
parcelType& p,
const polyPatch& pp,
bool& keepParticle
);
//- Set parcel properties

11
src/parallel/decompose/decompositionMethods/structuredDecomp/topoDistanceData.C
View File

@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
\*---------------------------------------------------------------------------*/

11
src/parallel/decompose/decompositionMethods/structuredDecomp/topoDistanceData.H
View File

@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
Class
Foam::topoDistanceData

11
src/parallel/decompose/decompositionMethods/structuredDecomp/topoDistanceDataI.H
View File

@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
\*---------------------------------------------------------------------------*/

11
src/thermophysicalModels/SLGThermo/SLGThermo/SLGThermo.C
View File

@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
\*---------------------------------------------------------------------------*/

11
src/thermophysicalModels/SLGThermo/SLGThermo/SLGThermo.H
View File

@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
Class
Foam::SLGThermo

11
src/thermophysicalModels/chemistryModel/chemistrySolver/noChemistrySolver/noChemistrySolver.C
View File

@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
\*---------------------------------------------------------------------------*/

11
src/thermophysicalModels/chemistryModel/chemistrySolver/noChemistrySolver/noChemistrySolver.H
View File

@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
Class
Foam::noChemistry

11
src/turbulenceModels/incompressible/LES/dynLagrangian/dynLagrangian.H
View File

@ -8,10 +8,10 @@
License
This file is part of OpenFOAM.
OpenFOAM is free software; you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by the
Free Software Foundation; either version 2 of the License, or (at your
option) any later version.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
@ -19,8 +19,7 @@ License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM; if not, write to the Free Software Foundation,
Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
Class
Foam::incompressible::LESModels::dynLagrangian

2
src/turbulenceModels/incompressible/RAS/derivedFvPatchFields/wallFunctions/kappatWallFunctions/kappatJayatillekeWallFunction/kappatJayatillekeWallFunctionFvPatchScalarField.C
View File

@ -235,7 +235,7 @@ void kappatJayatillekeWallFunctionFvPatchScalarField::updateCoeffs()
if (yPlus > yPlusTherm)
{
scalar nu = nuw[faceI];
scalar kt = nu*(yPlus/(Prt_/kappa_*log(E_*yPlusTherm) + P) - 1/Pr);
scalar kt = nu*(yPlus/(Prt_*(log(E_*yPlus)/kappa_ + P)) - 1/Pr);
kappatw[faceI] = max(0.0, kt);
}
else

13
tutorials/combustion/chemFoam/README Normal file
View File

@ -0,0 +1,13 @@
Stiff chemistry solver validation test cases
gri : GRI-Mech 3.0. CH4 combustion, 53 species, 325 reactions
h2 : H2 combustion, 10 species, 27 reactions
nc7h16 : n-Heptane combustion, 544 species, 2446 reactions
ic8h18 : iso-Octane combustion, 874 species, 3796 reactions
Results interpreted in 'validation' sub-folder, where OpenFOAM results
are compared against those predicted by Senkin (CHEMKIN II)

3
tutorials/combustion/chemFoam/chemFoam/Make/files Normal file
View File

@ -0,0 +1,3 @@
chemFoam.C
EXE = $(FOAM_USER_APPBIN)/chemFoam

21
tutorials/combustion/chemFoam/chemFoam/Make/options Normal file
View File

@ -0,0 +1,21 @@
EXE_INC = \
-I$(LIB_SRC)/finiteVolume/lnInclude \
-I$(LIB_SRC)/turbulenceModels/compressible/turbulenceModel \
-I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \
-I$(LIB_SRC)/thermophysicalModels/thermophysicalFunctions/lnInclude \
-I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \
-I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \
-I$(LIB_SRC)/thermophysicalModels/laminarFlameSpeed/lnInclude \
-I$(LIB_SRC)/ODE/lnInclude\
-I$(LIB_SRC)/thermophysicalModels/chemistryModel/lnInclude \
EXE_LIBS = \
-lfiniteVolume \
-lcompressibleRASModels \
-lreactionThermophysicalModels \
-lbasicThermophysicalModels \
-lchemistryModel \
-lODE \
-lthermophysicalFunctions \
-lspecie

12
tutorials/combustion/chemFoam/chemFoam/YEqn.H Normal file
View File

@ -0,0 +1,12 @@
{
forAll(Y, specieI)
{
volScalarField& Yi = Y[specieI];
solve
(
fvm::ddt(rho, Yi) - chemistry.RR(specieI),
mesh.solver("Yi")
);
}
}

91
tutorials/combustion/chemFoam/chemFoam/chemFoam.C Normal file
View File

@ -0,0 +1,91 @@
/*---------------------------------------------------------------------------*\
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2010-2010 OpenCFD Ltd.
\\/ M anipulation |
-------------------------------------------------------------------------------
License
This file is part of OpenFOAM.
OpenFOAM is free software: you can redistribute it and/or modify it
under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
OpenFOAM is distributed in the hope that it will be useful, but WITHOUT
ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.
You should have received a copy of the GNU General Public License
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
Application
chemFoam
Description
Solver chemistry problems
- designed for use on single cell cases to provide comparison against
other chemistry solvers
\*---------------------------------------------------------------------------*/
#include "fvCFD.H"
#include "hCombustionThermo.H"
#include "turbulenceModel.H"
#include "psiChemistryModel.H"
#include "chemistrySolver.H"
#include "OFstream.H"
#include "thermoPhysicsTypes.H"
#include "basicMultiComponentMixture.H"
#include "cellModeller.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
int main(int argc, char *argv[])
{
#include "setRootCase.H"
#include "createTime.H"
#include "createSingleCellMesh.H"
#include "createFields.H"
#include "readInitialConditions.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
Info<< "\nStarting time loop\n" << endl;
while (runTime.run())
{
#include "readControls.H"
#include "setDeltaT.H"
runTime++;
Info<< "Time = " << runTime.timeName() << nl << endl;
#include "solveChemistry.H"
{
#include "YEqn.H"
#include "hEqn.H"
#include "pEqn.H"
}
#include "output.H"
Info<< "ExecutionTime = " << runTime.elapsedCpuTime() << " s"
<< " ClockTime = " << runTime.elapsedClockTime() << " s"
<< nl << endl;
}
Info << "Number of steps = " << runTime.timeIndex() << endl;
Info << "End" << nl << endl;
return(0);
}
// ************************************************************************* //

57
tutorials/combustion/chemFoam/chemFoam/createBaseFields.H Normal file
View File

@ -0,0 +1,57 @@
// write base thermo fields - not registered since will be re-read by
// thermo package
Info<< "Creating base fields for time " << runTime.timeName() << endl;
{
volScalarField Ydefault
(
IOobject
(
"Ydefault",
runTime.timeName(),
mesh,
IOobject::READ_IF_PRESENT,
IOobject::NO_WRITE,
false
),
mesh,
dimensionedScalar("Ydefault", dimless, 1)
);
Ydefault.write();
volScalarField p
(
IOobject
(
"p",
runTime.timeName(),
mesh,
IOobject::READ_IF_PRESENT,
IOobject::NO_WRITE,
false
),
mesh,
dimensionedScalar("p", dimPressure, p0)
);
p.write();
volScalarField T
(
IOobject
(
"T",
runTime.timeName(),
mesh,
IOobject::READ_IF_PRESENT,
IOobject::NO_WRITE,
false
),
mesh,
dimensionedScalar("T", dimTemperature, T0)
);
T.write();
}

84
tutorials/combustion/chemFoam/chemFoam/createFields.H Normal file
View File

@ -0,0 +1,84 @@
if (mesh.nCells() != 1)
{
FatalErrorIn(args.executable())
<< "Solver only applicable to single cell cases"
<< exit(FatalError);
}
Info<< "Reading initial conditions.\n" << endl;
IOdictionary initialConditions
(
IOobject
(
"initialConditions",
runTime.constant(),
runTime,
IOobject::MUST_READ_IF_MODIFIED,
IOobject::NO_WRITE
)
);
scalar p0 = readScalar(initialConditions.lookup("p"));
scalar T0 = readScalar(initialConditions.lookup("T"));
#include "createBaseFields.H"
Info<< nl << "Reading thermophysicalProperties" << endl;
autoPtr<psiChemistryModel> pChemistry(psiChemistryModel::New(mesh));
psiChemistryModel& chemistry = pChemistry();
scalar dtChem = refCast<const psiChemistryModel>(chemistry).deltaTChem()[0];
hsCombustionThermo& thermo = chemistry.thermo();
basicMultiComponentMixture& composition = thermo.composition();
PtrList<volScalarField>& Y = composition.Y();
volScalarField rho
(
IOobject
(
"rho",
runTime.timeName(),
runTime,
IOobject::NO_READ,
IOobject::AUTO_WRITE
),
thermo.rho()
);
volScalarField& p = thermo.p();
volScalarField& hs = thermo.hs();
volVectorField U
(
IOobject
(
"U",
runTime.timeName(),
runTime,
IOobject::NO_READ,
IOobject::NO_WRITE
),
mesh,
dimensionedVector("zero", dimVelocity, vector::zero),
p.boundaryField().types()
);
#include "createPhi.H"
Info << "Creating turbulence model.\n" << endl;
autoPtr<compressible::turbulenceModel> turbulence
(
compressible::turbulenceModel::New
(
rho,
U,
phi,
thermo
)
);
OFstream post(args.path()/"chemFoam.out");
post<< "# Time" << token::TAB << "Temperature [K]" << token::TAB
<< "Pressure [Pa]" << endl;

38
tutorials/combustion/chemFoam/chemFoam/createSingleCellMesh.H Normal file
View File

@ -0,0 +1,38 @@
Info<< "Constructing single cell mesh" << nl << endl;
labelList owner(6, 0);
labelList neighbour(0);
pointField points(8);
points[0] = vector(0, 0, 0);
points[1] = vector(1, 0, 0);
points[2] = vector(1, 1, 0);
points[3] = vector(0, 1, 0);
points[4] = vector(0, 0, 1);
points[5] = vector(1, 0, 1);
points[6] = vector(1, 1, 1);
points[7] = vector(0, 1, 1);
const cellModel& hexa = *(cellModeller::lookup("hex"));
faceList faces = hexa.modelFaces();
fvMesh mesh
(
IOobject
(
fvMesh::defaultRegion,
runTime.timeName(),
runTime,
IOobject::NO_READ
),
xferMove<Field<vector> >(points),
faces.xfer(),
owner.xfer(),
neighbour.xfer()
);
List<polyPatch*> patches(1);
patches[0] = new emptyPolyPatch("boundary", 6, 0, 0, mesh.boundaryMesh());
mesh.addFvPatches(patches);

10
tutorials/combustion/chemFoam/chemFoam/hEqn.H Normal file
View File

@ -0,0 +1,10 @@
{
if (constProp == "volume")
{
hs[0] = u0 + p[0]/rho[0] + integratedHeat;
}
else
{
hs[0] = hs0 + integratedHeat;
}
}

11
tutorials/combustion/chemFoam/chemFoam/output.H Normal file
View File

@ -0,0 +1,11 @@
runTime.write();
Info<< "Sh = " << Sh
<< ", T = " << thermo.T()[0]
<< ", p = " << thermo.p()[0]
<< ", " << Y[0].name() << " = " << Y[0][0]
<< endl;
post<< runTime.value() << token::TAB << thermo.T()[0] << token::TAB
<< thermo.p()[0] << endl;

9
tutorials/combustion/chemFoam/chemFoam/pEqn.H Normal file
View File

@ -0,0 +1,9 @@
{
thermo.correct();
rho = thermo.rho();
if (constProp == "volume")
{
p[0] = rho0*R0*thermo.T()[0];
rho[0] = rho0;
}
}

8
tutorials/combustion/chemFoam/chemFoam/readControls.H Normal file
View File

@ -0,0 +1,8 @@
if (runTime.controlDict().lookupOrDefault("suppressSolverInfo", false))
{
lduMatrix::debug = 0;
}
Switch adjustTimeStep(runTime.controlDict().lookup("adjustTimeStep"));
scalar maxDeltaT(readScalar(runTime.controlDict().lookup("maxDeltaT")));

111
tutorials/combustion/chemFoam/chemFoam/readInitialConditions.H Normal file
View File

@ -0,0 +1,111 @@
word constProp(initialConditions.lookup("constantProperty"));
if (constProp == "pressure" || constProp == "volume")
{
Info << constProp << " will be held constant." << nl
<< " p = " << p[0] << " [Pa]" << nl
<< " T = " << thermo.T()[0] << " [K] " << nl
<< " rho = " << rho[0] << " [kg/m3]" << nl
<< endl;
}
else
{
FatalError << "in initialConditions, unknown constantProperty type "
<< constProp << nl << " Valid types are: pressure volume."
<< abort(FatalError);
}
word fractionBasis(initialConditions.lookup("fractionBasis"));
if ((fractionBasis != "mass") && (fractionBasis != "mole"))
{
FatalError << "in initialConditions, unknown fractionBasis type " << nl
<< "Valid types are: mass or mole."
<< fractionBasis << abort(FatalError);
}
label nSpecie = Y.size();
PtrList<gasThermoPhysics> specieData(Y.size());
forAll(specieData, i)
{
specieData.set
(
i,
new gasThermoPhysics
(
dynamic_cast<const reactingMixture<gasThermoPhysics>&>
(thermo).speciesData()[i]
)
);
}
scalarList Y0(nSpecie, 0.0);
scalarList X0(nSpecie, 0.0);
dictionary fractions(initialConditions.subDict("fractions"));
if (fractionBasis == "mole")
{
forAll(Y, i)
{
const word& name = Y[i].name();
if (fractions.found(name))
{
X0[i] = readScalar(fractions.lookup(name));
}
}
scalar mw = 0.0;
const scalar mTot = sum(X0);
forAll(Y, i)
{
X0[i] /= mTot;
mw += specieData[i].W()*X0[i];
}
forAll(Y, i)
{
Y0[i] = X0[i]*specieData[i].W()/mw;
}
}
else // mass fraction
{
forAll(Y, i)
{
const word& name = Y[i].name();
if (fractions.found(name))
{
Y0[i] = readScalar(fractions.lookup(name));
}
}
scalar invW = 0.0;
const scalar mTot = sum(Y0);
forAll(Y, i)
{
Y0[i] /= mTot;
invW += Y0[i]/specieData[i].W();
}
const scalar mw = 1.0/invW;
forAll(Y, i)
{
X0[i] = Y0[i]*mw/specieData[i].W();
}
}
scalar hs0 = 0.0;
forAll(Y, i)
{
Y[i] = Y0[i];
hs0 += Y0[i]*specieData[i].Hs(T0);
}
hs = dimensionedScalar("hs", dimEnergy/dimMass, hs0);
thermo.correct();
rho = thermo.rho();
scalar rho0 = rho[0];
scalar u0 = hs0 - p0/rho0;
scalar R0 = p0/(rho0*T0);
scalar integratedHeat = 0.0;

6
tutorials/combustion/chemFoam/chemFoam/setDeltaT.H Normal file
View File

@ -0,0 +1,6 @@
if (adjustTimeStep)
{
runTime.setDeltaT(min(dtChem, maxDeltaT));
Info<< "deltaT = " << runTime.deltaT().value() << endl;
}

7
tutorials/combustion/chemFoam/chemFoam/solveChemistry.H Normal file
View File

@ -0,0 +1,7 @@
dtChem = chemistry.solve
(
runTime.value() - runTime.deltaT().value(),
runTime.deltaT().value()
);
scalar Sh = chemistry.Sh()()[0]/rho[0];
integratedHeat += Sh*runTime.deltaT().value();

12
tutorials/combustion/chemFoam/gri/Allclean Executable file
View File

@ -0,0 +1,12 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Source tutorial run functions
. $WM_PROJECT_DIR/bin/tools/CleanFunctions
cleanCase
\rm -rf 0 chemFoam.out validation/OF_vs_CHEMKINII.eps validation/chemkinII
# ----------------------------------------------------------------- end-of-file

15
tutorials/combustion/chemFoam/gri/Allrun Executable file
View File

@ -0,0 +1,15 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Source tutorial run functions
. $WM_PROJECT_DIR/bin/tools/RunFunctions
# Set application name
application="chemFoam"
runApplication $application
(cd validation && ./Allrun)
# ----------------------------------------------------------------- end-of-file

489
tutorials/combustion/chemFoam/gri/chemkin/chem.inp Normal file
View File

@ -0,0 +1,489 @@
! GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format
! See README30 file at anonymous FTP site unix.sri.com, directory gri;
! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or
! through http://www.gri.org , under 'Basic Research',
! for additional information, contacts, and disclaimer
ELEMENTS
O H C N AR
END
SPECIES
CH CH2O CH3O H O2 H2 O OH H2O HO2 H2O2
C CH CH2 CH2(S) CH3 CO CO2
HCO CH2OH CH3OH C2H C2H2 C2H3
C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH
NH2 NH3 NNH NO NO2 N2O HNO CN
HCN H2CN HCNN HCNO HOCN HNCO NCO N2
AR C3H7 C3H8 CH2CHO CH3CHO
END
REACTIONS
O+H2<=>H+OH 3.870E+04 2.700 6260.00
O+HO2<=>OH+O2 2.000E+13 .000 .00
O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00
O+CH<=>H+CO 5.700E+13 .000 .00
O+CH2<=>H+HCO 8.000E+13 .000 .00
O+CH2(S)<=>H2+CO 1.500E+13 .000 .00
O+CH2(S)<=>H+HCO 1.500E+13 .000 .00
O+CH3<=>H+CH2O 5.060E+13 .000 .00
O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00
O+HCO<=>OH+CO 3.000E+13 .000 .00
O+HCO<=>H+CO2 3.000E+13 .000 .00
O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00
O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00
O+CH3O<=>OH+CH2O 1.000E+13 .000 .00
O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00
O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00
O+C2H<=>CH+CO 5.000E+13 .000 .00
O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00
O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00
O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00
O+C2H3<=>H+CH2CO 3.000E+13 .000 .00
O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00
O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00
O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00
O+HCCO<=>H+2CO 1.000E+14 .000 .00
O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00
O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00
O2+CO<=>O+CO2 2.500E+12 .000 47800.00
O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00
H+2O2<=>HO2+O2 2.080E+19 -1.240 .00
H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00
H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00
H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00
H+O2<=>O+OH 2.650E+16 -.6707 17041.00
2H+H2<=>2H2 9.000E+16 -.600 .00
2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00
2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00
H+HO2<=>O+H2O 3.970E+12 .000 671.00
H+HO2<=>O2+H2 4.480E+13 .000 1068.00
H+HO2<=>2OH 0.840E+14 .000 635.00
H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00
H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00
H+CH<=>C+H2 1.650E+14 .000 .00
H+CH2(S)<=>CH+H2 3.000E+13 .000 .00
H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00
H+HCO<=>H2+CO 7.340E+13 .000 .00
H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00
H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00
H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00
H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00
H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00
H+CH3O<=>H2+CH2O 2.000E+13 .000 .00
H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00
H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00
H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00
H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00
H+C2H3<=>H2+C2H2 3.000E+13 .000 .00
H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00
H+C2H5<=>H2+C2H4 2.000E+12 .000 .00
H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00
H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00
H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00
H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00
H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00
OH+H2<=>H+H2O 2.160E+08 1.510 3430.00
2OH<=>O+H2O 3.570E+04 2.400 -2110.00
OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00
DUPLICATE
OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00
DUPLICATE
OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00
DUPLICATE
OH+C<=>H+CO 5.000E+13 .000 .00
OH+CH<=>H+HCO 3.000E+13 .000 .00
OH+CH2<=>H+CH2O 2.000E+13 .000 .00
OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00
OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00
OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00
OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00
OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00
OH+CO<=>H+CO2 4.760E+07 1.228 70.00
OH+HCO<=>H2O+CO 5.000E+13 .000 .00
OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00
OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00
OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00
OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00
OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00
OH+C2H<=>H+HCCO 2.000E+13 .000 .00
OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00
OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00
OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00
OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00
OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00
OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00
OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00
OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00
2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00
DUPLICATE
2HO2<=>O2+H2O2 4.200E+14 .000 12000.00
DUPLICATE
HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00
HO2+CH3<=>O2+CH4 1.000E+12 .000 .00
HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00
HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00
HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00
C+O2<=>O+CO 5.800E+13 .000 576.00
C+CH2<=>H+C2H 5.000E+13 .000 .00
C+CH3<=>H+C2H2 5.000E+13 .000 .00
CH+O2<=>O+HCO 6.710E+13 .000 .00
CH+H2<=>H+CH2 1.080E+14 .000 3110.00
CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00
CH+CH2<=>H+C2H2 4.000E+13 .000 .00
CH+CH3<=>H+C2H3 3.000E+13 .000 .00
CH+CH4<=>H+C2H4 6.000E+13 .000 .00
CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00
CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00
CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00
CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00
CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00
2CH2<=>H2+C2H2 1.600E+15 .000 11944.00
CH2+CH3<=>H+C2H4 4.000E+13 .000 .00
CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00
CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00
CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00
CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00
CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00
CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00
CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00
CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00
CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00
CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00
CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00
CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00
CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00
CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00
CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00
CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00
CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00
2CH3<=>H+C2H5 6.840E+12 .100 10600.00
CH3+HCO<=>CH4+CO 2.648E+13 .000 .00
CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00
CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00
CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00
CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00
CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00
HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00
HCO+O2<=>HO2+CO 13.45E+12 .000 400.00
CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00
CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00
C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00
C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00
C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00
C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00
HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00
2HCCO<=>2CO+C2H2 1.000E+13 .000 .00
N+NO<=>N2+O 2.700E+13 .000 355.00
N+O2<=>NO+O 9.000E+09 1.000 6500.00
N+OH<=>NO+H 3.360E+13 .000 385.00
N2O+O<=>N2+O2 1.400E+12 .000 10810.00
N2O+O<=>2NO 2.900E+13 .000 23150.00
N2O+H<=>N2+OH 3.870E+14 .000 18880.00
N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00
HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00
NO2+O<=>NO+O2 3.900E+12 .000 -240.00
NO2+H<=>NO+OH 1.320E+14 .000 360.00
NH+O<=>NO+H 4.000E+13 .000 .00
NH+H<=>N+H2 3.200E+13 .000 330.00
NH+OH<=>HNO+H 2.000E+13 .000 .00
NH+OH<=>N+H2O 2.000E+09 1.200 .00
NH+O2<=>HNO+O 4.610E+05 2.000 6500.00
NH+O2<=>NO+OH 1.280E+06 1.500 100.00
NH+N<=>N2+H 1.500E+13 .000 .00
NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00
NH+NO<=>N2+OH 2.160E+13 -.230 .00
NH+NO<=>N2O+H 3.650E+14 -.450 .00
NH2+O<=>OH+NH 3.000E+12 .000 .00
NH2+O<=>H+HNO 3.900E+13 .000 .00
NH2+H<=>NH+H2 4.000E+13 .000 3650.00
NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00
NNH<=>N2+H 3.300E+08 .000 .00
NNH+O2<=>HO2+N2 5.000E+12 .000 .00
NNH+O<=>OH+N2 2.500E+13 .000 .00
NNH+O<=>NH+NO 7.000E+13 .000 .00
NNH+H<=>H2+N2 5.000E+13 .000 .00
NNH+OH<=>H2O+N2 2.000E+13 .000 .00
NNH+CH3<=>CH4+N2 2.500E+13 .000 .00
HNO+O<=>NO+OH 2.500E+13 .000 .00
HNO+H<=>H2+NO 9.000E+11 .720 660.00
HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00
HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00
CN+O<=>CO+N 7.700E+13 .000 .00
CN+OH<=>NCO+H 4.000E+13 .000 .00
CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00
CN+O2<=>NCO+O 6.140E+12 .000 -440.00
CN+H2<=>HCN+H 2.950E+05 2.450 2240.00
NCO+O<=>NO+CO 2.350E+13 .000 .00
NCO+H<=>NH+CO 5.400E+13 .000 .00
NCO+OH<=>NO+H+CO 0.250E+13 .000 .00
NCO+N<=>N2+CO 2.000E+13 .000 .00
NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00
NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00
NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00
HCN+O<=>NCO+H 2.030E+04 2.640 4980.00
HCN+O<=>NH+CO 5.070E+03 2.640 4980.00
HCN+O<=>CN+OH 3.910E+09 1.580 26600.00
HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00
HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00
HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00
H2CN+N<=>N2+CH2 6.000E+13 .000 400.00
C+N2<=>CN+N 6.300E+13 .000 46020.00
CH+N2<=>HCN+N 3.120E+09 0.880 20130.00
CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00
CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00
C+NO<=>CN+O 1.900E+13 .000 .00
C+NO<=>CO+N 2.900E+13 .000 .00
CH+NO<=>HCN+O 4.100E+13 .000 .00
CH+NO<=>H+NCO 1.620E+13 .000 .00
CH+NO<=>N+HCO 2.460E+13 .000 .00
CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00
CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00
CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00
CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00
CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00
CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00
CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00
HCNN+O<=>CO+H+N2 2.200E+13 .000 .00
HCNN+O<=>HCN+NO 2.000E+12 .000 .00
HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00
HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00
HCNN+H<=>CH2+N2 1.000E+14 .000 .00
HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00
HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00
HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00
HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00
HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00
HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00
HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00
HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00
HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00
HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00
HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00
HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00
CH3+N<=>H2CN+H 6.100E+14 -.310 290.00
CH3+N<=>HCN+H2 3.700E+12 .150 -90.00
NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00
NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00
NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00
NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00
CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00
NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00
N+CO2<=>NO+CO 3.000E+12 .000 11300.00
O+CH3=>H+H2+CO 3.370E+13 .000 .00
O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00
O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00
OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00
DUPLICATE
OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00
CH2+O2=>2H+CO2 5.800E+12 .000 1500.00
CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00
CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00
CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00
C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00
C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00
O+CH3CHO<=>OH+CH2CHO 2.920E+12 .000 1808.00
O+CH3CHO=>OH+CH3+CO 2.920E+12 .000 1808.00
O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00
H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00
H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00
OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00
HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00
CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00
O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00
O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00
O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00
H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00
H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00
OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00
OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00
O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00
H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00
OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00
C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00
CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00
O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00
H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00
OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00
HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00
HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00
CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00
!
! + M Reactions
!
2O+M<=>O2+M 1.200E+17 -1.000 .00
H2/2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/3.60/ C2H6/ 3.00/ AR/0.83/
O+H+M<=>OH+M 5.000E+17 -1.000 .00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
H+O2+M<=>HO2+M 2.800E+18 -.860 .00
O2/0.00/ H2O/0.00/ CO/0.75/ CO2/1.50/ C2H6/1.50/ N2/0.00/ AR/0.00/
2H+M<=>H2+M 1.000E+18 -1.000 .00
H2/0.00/ H2O/0.00/ CH4/2.00/ CO2/0.00/ C2H6/3.00/ AR/0.63/
! 37
H+OH+M<=>H2O+M 2.200E+22 -2.000 .00
H2/0.73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/0.38/
! 36
HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00
H2/2.00/ H2O/0.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
! 35
NO+O+M<=>NO2+M 1.060E+20 -1.410 .00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
! 34
NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
! 33
H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
! 32
NCO+M<=>N+CO+M 3.100E+14 .000 54050.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
! 31
HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/0.70/
! 30
HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
!
! (+M)
!
! 29
O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00
LOW/ 6.020E+14 .000 3000.00/
H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/
! 28
H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00
LOW / 1.040E+26 -2.760 1600.00/
TROE/ .5620 91.00 5836.00 8552.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 27
H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00
LOW / 2.620E+33 -4.760 2440.00/
TROE/ .7830 74.00 2941.00 6964.00 /
H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 26
H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00
LOW / 2.470E+24 -2.570 425.00/
TROE/ .7824 271.00 2755.00 6570.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 25
H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00
LOW / 1.270E+32 -4.820 6530.00/
TROE/ .7187 103.00 1291.00 4160.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
! 24
H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00
LOW / 4.360E+31 -4.650 5080.00/
TROE/ .600 100.00 90000.0 10000.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
! 23
H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00
LOW / 4.660E+41 -7.440 14080.0/
TROE/ .700 100.00 90000.0 10000.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
! 22
H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00
LOW / 3.750E+33 -4.800 1900.00/
TROE/ .6464 132.00 1315.00 5566.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 21
H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00
LOW / 3.800E+40 -7.270 7220.00/
TROE/ .7507 98.50 1302.00 4167.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 20
H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00
LOW / 1.400E+30 -3.860 3320.00/
TROE/ .7820 207.50 2663.00 6095.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 19
H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00
LOW / 0.600E+42 -7.620 6970.00/
TROE/ .9753 210.00 984.00 4374.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 18
H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00
LOW / 1.990E+41 -7.080 6685.00/
TROE/ .8422 125.00 2219.00 6882.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 17
H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00
LOW / 5.070E+27 -3.420 84350.00/
TROE/ .9320 197.00 1540.00 10300.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 16
2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00
LOW / 2.300E+18 -.900 -1700.00/
TROE/ .7346 94.00 1756.00 5182.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 15
OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00
LOW / 4.000E+36 -5.920 3140.00/
TROE/ .4120 195.0 5900.00 6394.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
! 14
CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00
LOW / 2.690E+28 -3.740 1936.00/
TROE/ .5757 237.00 1652.00 5069.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 13
CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00
LOW / 2.690E+33 -5.110 7095.00/
TROE/ .5907 275.00 1226.00 5185.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 12
CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00
LOW / 1.880E+38 -6.360 5040.00/
TROE/ .6027 208.00 3922.00 10180.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
! 11
2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00
LOW / 3.400E+41 -7.030 2762.00/
TROE/ .6190 73.20 1180.00 9999.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 10
C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00
LOW / 1.580E+51 -9.300 97800.00/
TROE/ .7345 180.00 1035.00 5417.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 9
N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00
LOW / 6.370E+14 .000 56640.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/
! 8
H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00
LOW / 1.400E+26 -3.400 1900.00/
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 7
CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00
LOW / 1.300E+25 -3.160 740.00/
TROE/ .6670 235.00 2117.00 4536.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/
! 6
CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00
LOW/ 4.820E+25 -2.80 590.0 /
TROE/ .578 122.0 2535.0 9365.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 5
H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00
LOW/ 1.012E+42 -7.63 3854.0/
TROE/ 0.465 201.0 1773.0 5333.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 4
CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00
LOW/ 2.710E+74 -16.82 13065.0 /
TROE/ .1527 291.0 2742.0 7748.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 3
CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00
LOW/ 3.00E+63 -14.6 18170./
TROE/ .1894 277.0 8748.0 7891.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 2
H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00
LOW/ 4.420E+61 -13.545 11357.0/
TROE/ .315 369.0 3285.0 6667.0 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
! 1
H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00
LOW / 2.200E+30 -4.800 5560.00/
TROE/ .7580 94.00 1555.00 4200.00 /
H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
END

12
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!SENS
CONP
PRES 13.500 ! atm
TEMP 1000.0 ! K
TIME 7.0e-2 ! sec
DELT 1.E-5 ! sec
REAC CH4 0.5
REAC O2 1.0
REAC N2 3.76
!REAC H 0.1;
!REAC H2O 0.1;
END

2676
tutorials/combustion/chemFoam/gri/chemkin/senk.out Normal file
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tutorials/combustion/chemFoam/gri/chemkin/therm.dat Normal file
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THERMO ALL
300.000 1000.000 5000.000
! GRI-Mech Version 3.0 Thermodynamics released 7/30/99
! NASA Polynomial format for CHEMKIN-II
! see README file for disclaimer
O L 1/90O 1 G 200.000 3500.000 1000.000 1
2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2
2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4
O2 TPIS89O 2 G 200.000 3500.000 1000.000 1
3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2
-1.08845772E+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4
H L 7/88H 1 G 200.000 3500.000 1000.000 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
H2 TPIS78H 2 G 200.000 3500.000 1000.000 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
OH RUS 78O 1H 1 G 200.000 3500.000 1000.000 1
3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376E-14 2
3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3
-3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4
H2O L 8/89H 2O 1 G 200.000 3500.000 1000.000 1
3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2
-3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3
-5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4
HO2 L 5/89H 1O 2 G 200.000 3500.000 1000.000 1
4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2
1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3
-2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4
H2O2 L 7/88H 2O 2 G 200.000 3500.000 1000.000 1
4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2
-1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3
-2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4
C L11/88C 1 G 200.000 3500.000 1000.000 1
2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2
8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3
-7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4
CH TPIS79C 1H 1 G 200.000 3500.000 1000.000 1
2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2
7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3
3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4
CH2 L S/93C 1H 2 G 200.000 3500.000 1000.000 1
2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2
4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3
-3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4
CH2(S) L S/93C 1H 2 G 200.000 3500.000 1000.000 1
2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2
5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3
-6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4
CH3 L11/89C 1H 3 G 200.000 3500.000 1000.000 1
2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2
1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3
-6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4
CH4 L 8/88C 1H 4 G 200.000 3500.000 1000.000 1
7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2
-9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3
-4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4
CO TPIS79C 1O 1 G 200.000 3500.000 1000.000 1
2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2
-1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3
9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4
CO2 L 7/88C 1O 2 G 200.000 3500.000 1000.000 1
3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2
-4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3
2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4
HCO L12/89H 1C 1O 1 G 200.000 3500.000 1000.000 1
2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2
4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3
-1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4
CH2O L 8/88H 2C 1O 1 G 200.000 3500.000 1000.000 1
1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2
-1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3
-3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4
CH2OH GUNL93C 1H 3O 1 G 200.000 3500.000 1000.000 1
3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2
-3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3
-1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4
CH3O 121686C 1H 3O 1 G 200.00 3000.00 1000.000 1
0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2
0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3
-0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4
CH3OH L 8/88C 1H 4O 1 G 200.000 3500.000 1000.000 1
1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2
-2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3
-7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4
C2H L 1/91C 2H 1 G 200.000 3500.000 1000.000 1
3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2
6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3
2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4
C2H2 L 1/91C 2H 2 G 200.000 3500.000 1000.000 1
4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2
2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3
2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4
C2H3 L 2/92C 2H 3 G 200.000 3500.000 1000.000 1
3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2
3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3
-3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4
C2H4 L 1/91C 2H 4 G 200.000 3500.000 1000.000 1
2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2
4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3
-6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4
C2H5 L12/92C 2H 5 G 200.000 3500.000 1000.000 1
1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2
1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3
-5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4
C2H6 L 8/88C 2H 6 G 200.000 3500.000 1000.000 1
1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2
-1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3
-7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4
CH2CO L 5/90C 2H 2O 1 G 200.000 3500.000 1000.000 1
4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2
-7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3
9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4
HCCO SRIC91H 1C 2O 1 G 200.00 4000.00 1000.000 1
0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2
0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3
0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4
HCCOH SRI91C 2O 1H 2 G 200.000 5000.000 1000.000 1
0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2
0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3
0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4
H2CN 41687H 2C 1N 1 G 200.00 4000.000 1000.000 1
0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2
0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3
-0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4
HCN GRI/98H 1C 1N 1 G 200.000 6000.000 1000.000 1
0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2
0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3
0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4
HNO And93 H 1N 1O 1 G 200.000 6000.000 1000.000 1
0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2
0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3
-0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4
N L 6/88N 1 G 200.000 6000.000 1000.000 1
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2
0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4
NNH T07/93N 2H 1 G 200.000 6000.000 1000.000 1
0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2
0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3
-0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4
N2O L 7/88N 2O 1 G 200.000 6000.000 1000.000 1
0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2
0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4
NH And94 N 1H 1 G 200.000 6000.000 1000.000 1
0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2
0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3
0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4
NH2 And89 N 1H 2 G 200.000 6000.000 1000.000 1
0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2
0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3
-0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4
NH3 J 6/77N 1H 3 G 200.000 6000.000 1000.000 1
0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2
-0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3
-0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4
NO RUS 78N 1O 1 G 200.000 6000.000 1000.000 1
0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2
0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3
-0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4
NO2 L 7/88N 1O 2 G 200.000 6000.000 1000.000 1
0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2
0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
-0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4
HCNO BDEA94H 1N 1C 1O 1G 200.000 5000.000 1382.000 1
6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2
1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3
4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4
HOCN BDEA94H 1N 1C 1O 1G 200.000 5000.000 1368.000 1
5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2
-3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3
5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4
HNCO BDEA94H 1N 1C 1O 1G 200.000 5000.000 1478.000 1
6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2
-1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3
-6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4
NCO EA 93 N 1C 1O 1 G 200.000 6000.000 1000.000 1
0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2
0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3
0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4
CN HBH92 C 1N 1 G 200.000 6000.000 1000.000 1
0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2
0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3
-0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4
HCNN SRI/94C 1N 2H 1 G 200.000 5000.000 1000.000 1
0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2
0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3
0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4
N2 121286N 2 G 200.000 5000.000 1000.000 1
0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3
0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4
AR 120186AR 1 G 200.000 5000.000 1000.000 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4
C3H8 L 4/85C 3H 8 G 200.000 5000.000 1000.000 1
0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2
-0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3
-0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4
C3H7 L 9/84C 3H 7 G 200.000 5000.000 1000.000 1
0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2
0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3
-0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4
CH3CHO L 8/88C 2H 4O 1 G 200.000 6000.000 1000.000 1
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4
CH2CHO SAND86O 1H 3C 2 G 200.000 5000.000 1000.000 1
0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2
0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3
-0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4
END

33
tutorials/combustion/chemFoam/gri/constant/chemistryProperties Normal file
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@ -0,0 +1,33 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object chemistryProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
psiChemistryModel ODEChemistryModel<gasThermoPhysics>;
chemistry on;
initialChemicalTimeStep 1e-10;
chemistrySolver ode;
odeCoeffs
{
ODESolver SIBS;
eps 0.01;
}
// ************************************************************************* //

34
tutorials/combustion/chemFoam/gri/constant/initialConditions Normal file
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@ -0,0 +1,34 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object initialConditions;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
constantProperty pressure;
fractionBasis mole;
fractions
{
CH4 0.5;
N2 3.76;
O2 1;
}
p 1.36789e+06;
T 1000;
// ************************************************************************* //

25
tutorials/combustion/chemFoam/gri/constant/thermophysicalProperties Normal file
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@ -0,0 +1,25 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object thermophysicalProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
thermoType hsPsiMixtureThermo<reactingMixture<gasThermoPhysics>>;
CHEMKINFile "$FOAM_CASE/chemkin/chem.inp";
CHEMKINThermoFile "$FOAM_CASE/chemkin/therm.dat";
// ************************************************************************* //

21
tutorials/combustion/chemFoam/gri/constant/turbulenceProperties Normal file
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@ -0,0 +1,21 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object turbulenceProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
simulationType laminar;
// ************************************************************************* //

53
tutorials/combustion/chemFoam/gri/system/controlDict Normal file
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@ -0,0 +1,53 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "system";
object controlDict;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
application chemFoam;
startFrom startTime;
startTime 0;
stopAt endTime;
endTime 0.07;
deltaT 1e-05;
maxDeltaT 1e-4;
adjustTimeStep on;
writeControl adjustableRunTime;
writeInterval 0.01;
purgeWrite 0;
writeFormat ascii;
writeCompression uncompressed;
timeFormat general;
timePrecision 6;
runTimeModifiable yes;
suppressSolverInfo yes;
// ************************************************************************* //

36
tutorials/combustion/chemFoam/gri/system/fvSchemes Normal file
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@ -0,0 +1,36 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "system";
object fvSchemes;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
ddtSchemes
{
default Euler;
}
gradSchemes
{}
divSchemes
{}
laplacianSchemes
{}
fluxRequired
{}
// ************************************************************************* //

30
tutorials/combustion/chemFoam/gri/system/fvSolution Normal file
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@ -0,0 +1,30 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "system";
object fvSolution;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
solvers
{
Yi
{
solver PBiCG;
preconditioner DILU;
tolerance 1e-12;
relTol 0;
}
}
// ************************************************************************* //

14
tutorials/combustion/chemFoam/gri/validation/Allrun Executable file
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@ -0,0 +1,14 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Extract Chemkin II data into a friendlier format
echo "# Time [s] Temperature [K]" > chemkinII
grep '^ Time (sec)' ../chemkin/senk.out | awk '{print $4 " " $8 }' \
>> chemkinII
./createGraph
# ----------------------------------------------------------------- end-of-file

18
tutorials/combustion/chemFoam/gri/validation/createGraph Executable file
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@ -0,0 +1,18 @@
#!/bin/sh
gnuplot<<EOF
set terminal postscript eps color enhanced
set output "OF_vs_CHEMKINII.eps"
set xlabel "Time / [s]"
set ylabel "Temperature / [K]"
set grid
set key left top
set xrange [0:0.07]
set yrange [1000:2700]
plot \
"../chemFoam.out" u 1:2 t "OpenFOAM" with points lt 1 pt 6,\
"chemkinII" with lines title "Chemkin II" lt -1
EOF
# ----------------------------------------------------------------- end-of-file

12
tutorials/combustion/chemFoam/h2/Allclean Executable file
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@ -0,0 +1,12 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Source tutorial run functions
. $WM_PROJECT_DIR/bin/tools/CleanFunctions
cleanCase
\rm -rf 0 chemFoam.out validation/OF_vs_CHEMKINII.eps validation/chemkinII
# ----------------------------------------------------------------- end-of-file

15
tutorials/combustion/chemFoam/h2/Allrun Executable file
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@ -0,0 +1,15 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Source tutorial run functions
. $WM_PROJECT_DIR/bin/tools/RunFunctions
# Set application name
application="chemFoam"
runApplication $application
(cd validation && ./Allrun)
# ----------------------------------------------------------------- end-of-file

49
tutorials/combustion/chemFoam/h2/chemkin/chem.inp Normal file
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@ -0,0 +1,49 @@
ELEMENTS
H O C N AR
END
SPECIES
H2 H O2 O OH HO2 H2O2 H2O AR N2
END
REACTIONS
OH+H2=H+H2O 2.14E+08 1.52 3449.0 !MARINOV 1995A
O+OH=O2+H 2.02E+14 -0.4 0.0 !MARINOV 1995A
O+H2=OH+H 5.06E+04 2.67 6290.0 !MARINOV 1995A
H+O2(+M)=HO2(+M) 4.52E+13 0.0 0.0 !MARINOV 1995A
LOW / 1.05E+19 -1.257 0.0 / !MARINOV 1995A
H2O/0.0/ H2/0.0/ N2/0.0/
H+O2(+N2)=HO2(+N2) 4.52E+13 0.0 0.0 !MARINOV 1995A
LOW / 2.03E+20 -1.59 0.0 / !MARINOV 1995A
H+O2(+H2)=HO2(+H2) 4.52E+13 0.0 0.0 !MARINOV 1995A
LOW / 1.52E+19 -1.133 0.0 / !MARINOV 1995A
H+O2(+H2O)=HO2(+H2O) 4.52E+13 0.0 0.0 !MARINOV 1995A
LOW / 2.10E+23 -2.437 0.0 / !MARINOV 1995A
OH+HO2=H2O+O2 2.13E+28 -4.827 3500.0 !HIPPLER 1995
DUP
OH+HO2=H2O+O2 9.10E+14 0.0 10964.0 !HIPPLER 1995
DUP
H+HO2=OH+OH 1.50E+14 0.0 1000.0 !MARINOV 1995A
H+HO2=H2+O2 8.45E+11 0.65 1241.0 !MARINOV 1995A
H+HO2=O+H2O 3.01E+13 0.0 1721.0 !MARINOV 1995A
O+HO2=O2+OH 3.25E+13 0.0 0.0 !MARINOV 1995A
OH+OH=O+H2O 3.57E+04 2.4 -2112.0 !MARINOV 1995A
H+H+M=H2+M 1.00E+18 -1.0 0.0 !MARINOV 1995A
H2O/0.0/ H2/0.0/
H+H+H2=H2+H2 9.20E+16 -0.6 0.0 !MARINOV 1995A
H+H+H2O=H2+H2O 6.00E+19 -1.25 0.0 !MARINOV 1995A
H+OH+M=H2O+M 2.21E+22 -2.0 0.0 !MARINOV 1995A
H2O/6.4/
H+O+M=OH+M 4.71E+18 -1.0 0.0 !MARINOV 1995A
H2O/6.4/
O+O+M=O2+M 1.89E+13 0.0 -1788.0 !MARINOV 1995A
HO2+HO2=H2O2+O2 4.20E+14 0.0 11982.0 !MARINOV 1995A
DUP
HO2+HO2=H2O2+O2 1.30E+11 0.0 -1629.0 !MARINOV 1995A
DUP
OH+OH(+M)=H2O2(+M) 1.24E+14 -0.37 0.0 !MARINOV 1995A
LOW / 3.04E+30 -4.63 2049.0 / !MARINOV 1995A
TROE / 0.470 100.0 2000.0 1.0E+15/
H2O2+H=HO2+H2 1.98E+06 2.0 2435.0 !MARINOV 1995A
H2O2+H=OH+H2O 3.07E+13 0.0 4217.0 !MARINOV 1995A
H2O2+O=OH+HO2 9.55E+06 2.0 3970.0 !MARINOV 1995A
H2O2+OH=H2O+HO2 2.40E+00 4.042 -2162.0 !MARINOV 1995A
END

10
tutorials/combustion/chemFoam/h2/chemkin/senk.inp Normal file
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@ -0,0 +1,10 @@
!SENS
CONP
PRES 2.00 ! atm
TEMP 1000.0 ! K
TIME 1.E-3 ! sec
DELT 1.E-7 ! sec
REAC H2 1.0
REAC O2 1.0
REAC N2 3.76
END

1756
tutorials/combustion/chemFoam/h2/chemkin/senk.out Normal file
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File diff suppressed because it is too large Load Diff

43
tutorials/combustion/chemFoam/h2/chemkin/therm.dat Normal file
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@ -0,0 +1,43 @@
THERMO ALL
200.000 1000.000 5000.000
AR 120186AR 1 G 0200.00 5000.00 1000.00 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4
H 120186H 1 G 0200.00 5000.00 1000.00 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.02547163E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.02547163E+06-0.04601176E+01 4
H2 121286H 2 G 0200.00 5000.00 1000.00 1
0.02991423E+02 0.07000644E-02-0.05633829E-06-0.09231578E-10 0.01582752E-13 2
-0.08350340E+04-0.01355110E+02 0.03298124E+02 0.08249442E-02-0.08143015E-05 3
-0.09475434E-09 0.04134872E-11-0.01012521E+05-0.03294094E+02 4
H2O 20387H 2O 1 G 0200.00 5000.00 1000.00 1
0.02672146E+02 0.03056293E-01-0.08730260E-05 0.01200996E-08-0.06391618E-13 2
-0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3
0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590233E+02 4
H2O2 120186H 2O 2 G 0200.00 5000.00 1000.00 1
0.04573167E+02 0.04336136E-01-0.01474689E-04 0.02348904E-08-0.01431654E-12 2
-0.01800696E+06 0.05011370E+01 0.03388754E+02 0.06569226E-01-0.01485013E-05 3
-0.04625806E-07 0.02471515E-10-0.01766315E+06 0.06785363E+02 4
HO2 20387H 1O 2 G 0200.00 5000.00 1000.00 1
0.04072191E+02 0.02131296E-01-0.05308145E-05 0.06112269E-09-0.02841165E-13 2
-0.01579727E+04 0.03476029E+02 0.02979963E+02 0.04996697E-01-0.03790997E-04 3
0.02354192E-07-0.08089024E-11 0.01762274E+04 0.09222724E+02 4
O 120186O 1 G 0200.00 5000.00 1000.00 1
0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2
0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3
-0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4
O2 121386O 2 G 0200.00 5000.00 1000.00 1
0.03697578E+02 0.06135197E-02-0.01258842E-05 0.01775281E-09-0.01136435E-13 2
-0.01233930E+05 0.03189166E+02 0.03212936E+02 0.01127486E-01-0.05756150E-05 3
0.01313877E-07-0.08768554E-11-0.01005249E+05 0.06034738E+02 4
OH 121286O 1H 1 G 0200.00 5000.00 1000.00 1
0.02882730E+02 0.01013974E-01-0.02276877E-05 0.02174684E-09-0.05126305E-14 2
0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.01676165E-04 3
0.02387203E-07-0.08431442E-11 0.03606782E+05 0.01358860E+02 4
N2 121286N 2 G 0200.00 5000.00 1000.00 1
0.02926640E+02 0.01487977E-01-0.05684761E-05 0.01009704E-08-0.06753351E-13 2
-0.09227977E+04 0.05980528E+02 0.03298677E+02 0.01408240E-01-0.03963222E-04 3
0.05641515E-07-0.02444855E-10-0.01020900E+05 0.03950372E+02 4
END

33
tutorials/combustion/chemFoam/h2/constant/chemistryProperties Normal file
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@ -0,0 +1,33 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object chemistryProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
psiChemistryModel ODEChemistryModel<gasThermoPhysics>;
chemistry on;
initialChemicalTimeStep 1e-10;
chemistrySolver ode;
odeCoeffs
{
ODESolver SIBS;
eps 0.001;
}
// ************************************************************************* //

34
tutorials/combustion/chemFoam/h2/constant/initialConditions Normal file
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@ -0,0 +1,34 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object initialConditions;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
constantProperty pressure;
fractionBasis mole;
fractions
{
H2 1;
N2 3.76;
O2 1;
}
p 202650;
T 1000;
// ************************************************************************* //

25
tutorials/combustion/chemFoam/h2/constant/thermophysicalProperties Normal file
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@ -0,0 +1,25 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object thermophysicalProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
thermoType hsPsiMixtureThermo<reactingMixture<gasThermoPhysics>>;
CHEMKINFile "$FOAM_CASE/chemkin/chem.inp";
CHEMKINThermoFile "$FOAM_CASE/chemkin/therm.dat";
// ************************************************************************* //

21
tutorials/combustion/chemFoam/h2/constant/turbulenceProperties Normal file
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@ -0,0 +1,21 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object turbulenceProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
simulationType laminar;
// ************************************************************************* //

51
tutorials/combustion/chemFoam/h2/system/controlDict Normal file
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@ -0,0 +1,51 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "system";
object controlDict;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
application chemFoam;
startFrom startTime;
startTime 0;
stopAt endTime;
endTime 0.001;
deltaT 1e-05;
maxDeltaT 1;
adjustTimeStep on;
writeControl adjustableRunTime;
writeInterval 5e-04;
purgeWrite 0;
writeFormat ascii;
writeCompression uncompressed;
timeFormat general;
timePrecision 6;
runTimeModifiable yes;
// ************************************************************************* //

40
tutorials/combustion/chemFoam/h2/system/fvSchemes Normal file
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@ -0,0 +1,40 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "system";
object fvSchemes;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
ddtSchemes
{
default Euler;
}
gradSchemes
{
}
divSchemes
{
}
laplacianSchemes
{
}
fluxRequired
{
}
// ************************************************************************* //

30
tutorials/combustion/chemFoam/h2/system/fvSolution Normal file
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@ -0,0 +1,30 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "system";
object fvSolution;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
solvers
{
Yi
{
solver PBiCG;
preconditioner DILU;
tolerance 1e-12;
relTol 0;
}
}
// ************************************************************************* //

14
tutorials/combustion/chemFoam/h2/validation/Allrun Executable file
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@ -0,0 +1,14 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Extract Chemkin II data into a friendlier format
echo "# Time [s] Temperature [K]" > chemkinII
grep '^ Time (sec)' ../chemkin/senk.out | awk '{print $4 " " $8 }' \
>> chemkinII
./createGraph
# ----------------------------------------------------------------- end-of-file

18
tutorials/combustion/chemFoam/h2/validation/createGraph Executable file
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@ -0,0 +1,18 @@
#!/bin/sh
gnuplot<<EOF
set terminal postscript eps color enhanced
set output "OF_vs_CHEMKINII.eps"
set xlabel "Time / [s]"
set ylabel "Temperature / [K]"
set grid
set key left top
set xrange [0:0.001]
set yrange [1000:2400]
plot \
"../chemFoam.out" u 1:2 t "OpenFOAM" with points lt 1 pt 6,\
"chemkinII" with lines title "Chemkin II" lt -1
EOF
# ----------------------------------------------------------------- end-of-file

12
tutorials/combustion/chemFoam/ic8h18/Allclean Executable file
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@ -0,0 +1,12 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Source tutorial run functions
. $WM_PROJECT_DIR/bin/tools/CleanFunctions
cleanCase
\rm -rf 0 chemFoam.out validation/OF_vs_CHEMKINII.eps validation/chemkinII
# ----------------------------------------------------------------- end-of-file

15
tutorials/combustion/chemFoam/ic8h18/Allrun Executable file
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@ -0,0 +1,15 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Source tutorial run functions
. $WM_PROJECT_DIR/bin/tools/RunFunctions
# Set application name
application="chemFoam"
runApplication $application
(cd validation && ./Allrun)
# ----------------------------------------------------------------- end-of-file

7902
tutorials/combustion/chemFoam/ic8h18/chemkin/chem.inp Normal file
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13
tutorials/combustion/chemFoam/ic8h18/chemkin/senk.inp Normal file
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@ -0,0 +1,13 @@
!SENS
CONP
PRES 50.00 ! atm
TEMP 800.0 ! K
TIME 1.E-2 ! sec
DELT 1.E-6 ! sec
REAC IC8H18 0.08
REAC O2 1.0
REAC N2 3.76
END
! c8h18 + x o2 -> 8 co2 + 9 h2o
! -> 9 + 16 = 25 -> 12.5
! 1/12.5 = 0.08

3775
tutorials/combustion/chemFoam/ic8h18/chemkin/senk.out Normal file
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5959
tutorials/combustion/chemFoam/ic8h18/chemkin/therm.dat Normal file
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33
tutorials/combustion/chemFoam/ic8h18/constant/chemistryProperties Normal file
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@ -0,0 +1,33 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 1.7.1 |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object chemistryProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
psiChemistryModel ODEChemistryModel<gasThermoPhysics>;
chemistry on;
initialChemicalTimeStep 1e-10;
chemistrySolver ode;
odeCoeffs
{
ODESolver SIBS;
eps 1e-03;
}
// ************************************************************************* //

34
tutorials/combustion/chemFoam/ic8h18/constant/initialConditions Normal file
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@ -0,0 +1,34 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 1.7.1 |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object initialConditions;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
constantProperty pressure;
fractionBasis mole;
fractions
{
IC8H18 0.08;
N2 3.76;
O2 1;
}
p 5.06625e+06;
T 800;
// ************************************************************************* //

25
tutorials/combustion/chemFoam/ic8h18/constant/thermophysicalProperties Normal file
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@ -0,0 +1,25 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 1.7.1 |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object thermophysicalProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
thermoType hsPsiMixtureThermo<reactingMixture<gasThermoPhysics>>;
CHEMKINFile "$FOAM_CASE/chemkin/chem.inp";
CHEMKINThermoFile "$FOAM_CASE/chemkin/therm.dat";
// ************************************************************************* //

21
tutorials/combustion/chemFoam/ic8h18/constant/turbulenceProperties Normal file
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@ -0,0 +1,21 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: 1.7.1 |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "constant";
object turbulenceProperties;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
simulationType laminar;
// ************************************************************************* //

53
tutorials/combustion/chemFoam/ic8h18/system/controlDict Normal file
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@ -0,0 +1,53 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "system";
object controlDict;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
application chemFoam;
startFrom startTime;
startTime 0;
stopAt endTime;
endTime 0.01;
deltaT 1e-07;
maxDeltaT 1e-05;
adjustTimeStep on;
writeControl adjustableRunTime;
writeInterval 5e-4;
purgeWrite 0;
writeFormat ascii;
writeCompression uncompressed;
timeFormat general;
timePrecision 6;
runTimeModifiable yes;
suppressSolverInfo yes;
// ************************************************************************* //

36
tutorials/combustion/chemFoam/ic8h18/system/fvSchemes Normal file
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@ -0,0 +1,36 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "system";
object fvSchemes;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
ddtSchemes
{
default Euler;
}
gradSchemes
{}
divSchemes
{}
laplacianSchemes
{}
fluxRequired
{}
// ************************************************************************* //

30
tutorials/combustion/chemFoam/ic8h18/system/fvSolution Normal file
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@ -0,0 +1,30 @@
/*--------------------------------*- C++ -*----------------------------------*\
| ========= | |
| \\ / F ield | OpenFOAM: The Open Source CFD Toolbox |
| \\ / O peration | Version: dev |
| \\ / A nd | Web: www.OpenFOAM.com |
| \\/ M anipulation | |
\*---------------------------------------------------------------------------*/
FoamFile
{
version 2.0;
format ascii;
class dictionary;
location "system";
object fvSolution;
}
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
solvers
{
Yi
{
solver PBiCG;
preconditioner DILU;
tolerance 1e-12;
relTol 0;
}
}
// ************************************************************************* //

14
tutorials/combustion/chemFoam/ic8h18/validation/Allrun Executable file
View File

@ -0,0 +1,14 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Extract Chemkin II data into a friendlier format
echo "# Time [s] Temperature [K]" > chemkinII
grep '^ Time (sec)' ../chemkin/senk.out | awk '{print $4 " " $8 }' \
>> chemkinII
./createGraph
# ----------------------------------------------------------------- end-of-file

18
tutorials/combustion/chemFoam/ic8h18/validation/createGraph Executable file
View File

@ -0,0 +1,18 @@
#!/bin/sh
gnuplot<<EOF
set terminal postscript eps color enhanced
set output "OF_vs_CHEMKINII.eps"
set xlabel "Time / [s]"
set ylabel "Temperature / [K]"
set grid
set key left top
set xrange [0:0.01]
# set yrange [800:2800]
plot \
"../chemFoam.out" u 1:2 t "OpenFOAM" with points lt 1 pt 6,\
"chemkinII" with lines title "Chemkin II" lt -1
EOF
# ----------------------------------------------------------------- end-of-file

12
tutorials/combustion/chemFoam/nc7h16/Allclean Executable file
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@ -0,0 +1,12 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Source tutorial run functions
. $WM_PROJECT_DIR/bin/tools/CleanFunctions
cleanCase
\rm -rf 0 chemFoam.out validation/OF_vs_CHEMKINII.eps validation/chemkinII
# ----------------------------------------------------------------- end-of-file

15
tutorials/combustion/chemFoam/nc7h16/Allrun Executable file
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@ -0,0 +1,15 @@
#!/bin/sh
cd ${0%/*} || exit 1 # run from this directory
# Source tutorial run functions
. $WM_PROJECT_DIR/bin/tools/RunFunctions
# Set application name
application="chemFoam"
runApplication $application
(cd validation && ./Allrun)
# ----------------------------------------------------------------- end-of-file

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tutorials/combustion/chemFoam/nc7h16/chemkin/chem.inp Normal file
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10
tutorials/combustion/chemFoam/nc7h16/chemkin/senk.inp Normal file
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@ -0,0 +1,10 @@
!SENS
CONP
PRES 50.00 ! atm
TEMP 800.0 ! K
TIME 1.E-3 ! sec
DELT 1.E-6 ! sec
REAC NC7H16 0.090909
REAC O2 1.0
REAC N2 3.76
END

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