ct2foam/ct2foam.C

/*---------------------------------------------------------------------------*\
  =========                 |
  \\      /  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;
    }

    */
}


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