Cantera CTI To OpenFOAM reaction mechanism conversion utility, just read gri30.cti

.gitignore

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+[._]*.s[a-v][a-z]
+[._]*.sw[a-p]
+[._]s[a-v][a-z]
+[._]sw[a-p]
+lnInclude
+/Make
+!/Make/file
+!/Make/option
+.ycm_extra_conf.py

Make/files

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+ct2foam.C
+
+EXE = $(FOAM_USER_APPBIN)/ct2foam

Make/options

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+EXE_INC = \
+    -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \
+    -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \
+    -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \
+    -I$(LIB_SRC)/transportModels/compressible/lnInclude \
+    -I$(LIB_SRC)/ODE/lnInclude\
+    -I$(LIB_SRC)/thermophysicalModels/chemistryModel/lnInclude \
+    -I$(LIB_SRC)/finiteVolume/lnInclude \
+    -I$(LIB_SRC)/meshTools/lnInclude
+
+EXE_LIBS = \
+    -lchemistryModel \
+    -lfiniteVolume \
+    -lmeshTools \
+    -pthread \
+    -lcantera \
+    -lsundials_cvodes -lsundials_ida -lsundials_nvecserial \
+    -llapack -lblas

ct2foam.C

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+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     |
+    \\  /    A nd           | Copyright (C) 2011-2016 OpenFOAM Foundation
+     \\/     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, that uses a single cell
+    mesh, and fields created from the initial conditions.
+
+\*---------------------------------------------------------------------------*/
+
+#include <cantera/transport.h>
+#include <cantera/IdealGasMix.h>
+
+#include "fvCFD.H"
+#include "psiReactionThermo.H"
+#include "psiChemistryModel.H"
+#include "chemistrySolver.H"
+#include "OFstream.H"
+#include "thermoPhysicsTypes.H"
+#include "basicMultiComponentMixture.H"
+#include "cellModeller.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+const scalar relTol = 10.0 / 100.;
+
+inline scalar relError (scalar x, scalar x0)
+{
+    return (x - x0) / x0;
+}
+
+inline bool exceedTolerence (scalar rError)
+{
+    return rError > relTol || rError < -relTol;
+}
+
+int main(int argc, char *argv[])
+{
+    argList::noParallel();
+
+    #define CREATE_MESH createSingleCellMesh.H
+    #define NO_CONTROL
+
+    // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+    Info<< "\nCreate Cantera object\n" << endl;
+
+    Cantera::IdealGasMix gas_ ("gri30.cti", "gri30_mix");
+    Cantera::Transport *tr_ = Cantera::newTransportMgr("Mix", &gas_);
+    label nCanteraSp_ = gas_.nSpecies();
+
+
+    Info<< "\nCreate temperature space\n" << endl;
+
+    scalar Tl = 300;
+    scalar Tu = 3000;
+    scalarField T(100, 0.0);
+    forAll (T, i)
+    {
+        T[i] = i * (Tu - Tl) / scalar(T.size()) + Tl;
+    }
+
+
+    /*
+    // initialize composition array
+
+    scalarField XY(nCanteraSp_, 0.0);
+    forAll(thermo.composition().species(), i)
+    {
+        XY[i] = Y[i][0];
+    }
+
+
+    Info<< "\nTemperature Loop\n" << endl;
+
+    label errorCount = 0;
+
+    label testCount = 0;
+
+    forAll(T, i)
+    {
+        // OpenFOAM diffusivity model
+        scalar h0 = 0.0;
+        forAll(Y, k)
+        {
+            h0 += XY[k]*specieData[k].Hs(p[0], T[i]);
+        }
+        thermo.he() = dimensionedScalar("h", dimEnergy/dimMass, h0);
+        thermo.correct();
+        diff.correct();
+
+        // Cantera gas transport
+        gas_.setState_TPY(T[i], p[0], XY.data());
+
+        scalarField Dc (composition.species().size(), 0.0);
+        scalarField Dij (composition.species().size()*composition.species().size(), 0.0);
+
+        const scalar relTol = 1.0e-15;
+
+        // check for singular case (Xi = 1)
+        label idxFracOne = -1;
+        scalar sumX = sum(XY);
+        forAll (XY, k)
+        {
+            if ((sumX-XY[k])/sumX < relTol)
+            {
+                idxFracOne = k;
+                break;
+            }
+        }
+
+        if (idxFracOne < 0)
+        {
+            tr_->getMixDiffCoeffsMass(Dc.data());
+        }
+        else
+        {
+            tr_->getBinaryDiffCoeffs(nCanteraSp_, Dij.data());
+
+            forAll(Dc, k)
+            {
+                Dc[k] = Dij[nCanteraSp_*idxFracOne+k];
+            }
+        }
+
+
+        forAll(thermo.composition().species(), k)
+        {
+            if (exceedTolerence(relError(diff.D(k)[0], Dc[k])))
+            {
+                Info << thermo.composition().species()[k] << ", T = " << T[i]
+                    << " relative error = " << (100. * relError(diff.D(k)[0], Dc[k])) << " %" << endl;
+                errorCount++;
+            }
+            testCount++;
+
+            post<< thermo.T()[0] << token::TAB
+                << thermo.composition().species()[k] << token::TAB
+                << diff.D(k)[0] << token::TAB
+                << Dc[k] << token::TAB
+                << 100*(relError(diff.D(k)[0], Dc[k])) << endl;
+        }
+
+        if (exceedTolerence(relError(diff.mu()[0], tr_->viscosity())))
+        {
+            Info << "mu, T = " << T[i] << " relative error = " << (100. * relError(diff.mu()[0], tr_->viscosity())) << " %"<< endl;
+            errorCount++;
+        }
+        testCount++;
+
+        post<< thermo.T()[0] << token::TAB
+            << "mu" << token::TAB
+            << diff.mu()[0] << token::TAB
+            << tr_->viscosity() << token::TAB
+            << 100*(relError(diff.mu()[0], tr_->viscosity())) << endl;
+
+        if (exceedTolerence(relError(diff.k()[0], tr_->thermalConductivity())))
+        {
+            Info << "k,  T = " << T[i] << " relative error = " << (100. * relError(diff.k()[0], tr_->thermalConductivity())) << " %"<< endl;
+            errorCount++;
+        }
+        testCount++;
+
+        post<< thermo.T()[0] << token::TAB
+            << "k" << token::TAB
+            << diff.k()[0] << token::TAB
+            << tr_->thermalConductivity() << token::TAB
+            << 100*(relError(diff.k()[0], tr_->thermalConductivity())) << endl;
+    }
+
+    Info << errorCount << " / " << testCount << " End" << nl << endl;
+
+    if (errorCount == 0)
+    {
+        return 0;
+    }
+    else
+    {
+        return -1;
+    }
+
+    */
+}
+
+
+// ************************************************************************* //