dfCanteraMixture

Author: chenzhenyi-123

src/dfCanteraMixture/Make/files

@@ -1,4 +1,5 @@
 CanteraMixture.C
+dfSingleStepReactingMixture/dfSingleStepReactingMixture.C
 makeThermos.C
 
 

src/dfCanteraMixture/dfSingleStepReactingMixture/dfSingleStepReactingMixture.C

@@ -0,0 +1,382 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Copyright (C) 2011-2018 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/>.
+
+\*---------------------------------------------------------------------------*/
+
+#include "dfSingleStepReactingMixture.H"
+#include "fvMesh.H"
+
+// * * * * * * * * * * * * Protected Member Functions  * * * * * * * * * * * //
+
+
+void Foam::dfSingleStepReactingMixture::calculateqFuel()
+{
+    // 第0条反应
+    // const Reaction& reaction = this->operator[](0);
+
+
+    // 遍历反应左边各组分
+    // Cantera可以提供stoichCoeff
+    // forAll(reaction.lhs(), i)
+    // {
+    //     const label speciei = reaction.lhs()[i].index;//组分索引
+    //     const scalar stoichCoeff = reaction.lhs()[i].stoichCoeff;
+    //     specieStoichCoeffs_[speciei] = -stoichCoeff;
+    //     qFuel_.value() += this->speciesData()[speciei].hc()*stoichCoeff/Wu;
+    // }
+
+    // 遍历反应右边各组分
+    // forAll(reaction.rhs(), i)
+    // {
+    //     const label speciei = reaction.rhs()[i].index;
+    //     const scalar stoichCoeff = reaction.rhs()[i].stoichCoeff;
+    //     specieStoichCoeffs_[speciei] = stoichCoeff;
+    //     qFuel_.value() -= this->speciesData()[speciei].hc()*stoichCoeff/Wu;
+    //     specieProd_[speciei] = -1;//反应物是1，产物是-1
+    // }
+
+    const  scalar Wu = this->Wi(fuelIndex_);
+    Info << " reactant number = " << reactants_.size() << endl;
+    forAll(reactants_, i)
+    {
+        const int speciei = reactants_[i];
+        const double stoichCoeff = this->CanteraKinetics()->reactantStoichCoeff(speciei, 0);
+        Info << "reactant stoich coeffs :" << stoichCoeff << endl;
+        specieStoichCoeffs_[speciei] = -stoichCoeff;
+        qFuel_.value() += this->CanteraGas()->Hf298SS(speciei)*stoichCoeff/Wu;
+    }
+    forAll(products_, i)
+    {
+        const int speciei = products_[i];
+        const double stoichCoeff = this->CanteraKinetics()->productStoichCoeff(speciei, 0);
+        specieStoichCoeffs_[speciei] = stoichCoeff;
+        qFuel_.value() -= this->CanteraGas()->Hf298SS(speciei)*stoichCoeff/Wu;
+        specieProd_[speciei] = -1;
+    }
+
+    Info << "Fuel heat of combustion :" << qFuel_.value() << endl;
+}
+
+
+
+void Foam::dfSingleStepReactingMixture::massAndAirStoichRatios()
+{
+    const label O2Index = this->species()["O2"];
+    // const scalar Wu = this->speciesData()[fuelIndex_].W();
+    const scalar Wu = this->Wi(fuelIndex_);
+
+    stoicRatio_ =
+       (this->Wi(inertIndex_)
+      * specieStoichCoeffs_[inertIndex_]
+      + this->Wi(O2Index)
+      * mag(specieStoichCoeffs_[O2Index]))
+      / (Wu*mag(specieStoichCoeffs_[fuelIndex_]));
+
+    s_ =
+        (this->Wi(O2Index)
+      * mag(specieStoichCoeffs_[O2Index]))
+      / (Wu*mag(specieStoichCoeffs_[fuelIndex_]));
+
+
+    Info << "fuel stoich coeffs :" << specieStoichCoeffs_[fuelIndex_] << endl;
+
+    Info << "stoichiometric air-fuel ratio :" << stoicRatio_.value() << endl;
+
+    Info << "stoichiometric oxygen-fuel ratio :" << s_.value() << endl;
+}
+
+
+
+void Foam::dfSingleStepReactingMixture::calculateMaxProducts()
+{
+    // const Reaction& reaction = this->operator[](0);
+
+    scalar Wm = 0.0;
+    scalar totalMol = 0.0;
+    // forAll(reaction.rhs(), i)
+    // {
+    //     label speciei = reaction.rhs()[i].index;
+    //     totalMol += mag(specieStoichCoeffs_[speciei]);
+    // }
+    std::string products = this->CanteraKinetics()->productString(0);
+    forAll(products_, i)
+    {
+        const int speciei = products_[i];
+        totalMol += mag(specieStoichCoeffs_[speciei]);
+    }
+
+    // scalarList Xi(reaction.rhs().size());
+    scalarList Xi(products_.size());
+
+    // forAll(reaction.rhs(), i)
+    // {
+    //     const label speciei = reaction.rhs()[i].index;
+    //     Xi[i] = mag(specieStoichCoeffs_[speciei])/totalMol;
+
+    //     Wm += Xi[i]*this->speciesData()[speciei].W();
+    // }
+
+    forAll(products_, i)
+    {
+        const int speciei = products_[i];
+        Xi[i] = mag(specieStoichCoeffs_[speciei])/totalMol;
+
+        Wm += Xi[i]*this->Wi(speciei);
+    }
+
+    // forAll(reaction.rhs(), i)
+    // {
+    //     const label speciei = reaction.rhs()[i].index;
+    //     Yprod0_[speciei] =  this->speciesData()[speciei].W()/Wm*Xi[i];
+    // }
+
+    forAll(products_, i)
+    {
+        const int speciei = products_[i];
+        Yprod0_[speciei] =  this->Wi(speciei)/Wm*Xi[i];
+    }
+
+    Info << "Maximum products mass concentrations:" << nl;
+    forAll(Yprod0_, i)
+    {
+        if (Yprod0_[i] > 0)
+        {
+            Info<< "    " << this->species()[i] << ": " << Yprod0_[i] << nl;
+        }
+    }
+
+    // Normalize the stoichiometric coeff to mass
+    forAll(specieStoichCoeffs_, i)
+    {
+        specieStoichCoeffs_[i] =
+            specieStoichCoeffs_[i]
+          * this->Wi(i)
+          / (this->Wi(fuelIndex_)
+          * mag(specieStoichCoeffs_[fuelIndex_]));
+    }
+}
+
+
+
+void Foam::dfSingleStepReactingMixture::fresCorrect()
+{
+    // const Reaction& reaction = this->operator[](0);
+
+    label O2Index = this->species()["O2"];
+    const volScalarField& YFuel = this->Y()[fuelIndex_];
+    const volScalarField& YO2 = this->Y()[O2Index];
+
+    // // reactants
+    // forAll(reaction.lhs(), i)
+    // {
+    //     const label speciei = reaction.lhs()[i].index;
+    //     if (speciei == fuelIndex_)
+    //     {
+    //         fres_[speciei] =  max(YFuel - YO2/s_, scalar(0));
+    //     }
+    //     else if (speciei == O2Index)
+    //     {
+    //         fres_[speciei] =  max(YO2 - YFuel*s_, scalar(0));
+    //     }
+    // }
+
+    forAll(reactants_, i)
+    {
+        const int speciei = reactants_[i];
+        if (speciei == fuelIndex_)
+        {
+            fres_[speciei] =  max(YFuel - YO2/s_, scalar(0));
+        }
+        else if (speciei == O2Index)
+        {
+            fres_[speciei] =  max(YO2 - YFuel*s_, scalar(0));
+        }
+    }
+
+
+    // // products
+    // forAll(reaction.rhs(), i)
+    // {
+    //     const label speciei = reaction.rhs()[i].index;
+    //     if (speciei != inertIndex_)
+    //     {
+    //         forAll(fres_[speciei], celli)
+    //         {
+    //             if (fres_[fuelIndex_][celli] > 0.0)
+    //             {
+    //                 // rich mixture
+    //                 fres_[speciei][celli] =
+    //                     Yprod0_[speciei]
+    //                   * (1.0 + YO2[celli]/s_.value() - YFuel[celli]);
+    //             }
+    //             else
+    //             {
+    //                 // lean mixture
+    //                 fres_[speciei][celli] =
+    //                     Yprod0_[speciei]
+    //                   * (
+    //                         1.0
+    //                       - YO2[celli]/s_.value()*stoicRatio_.value()
+    //                       + YFuel[celli]*stoicRatio_.value()
+    //                     );
+    //             }
+    //         }
+    //     }
+    // }
+    forAll(products_, i)
+    {
+        const int speciei = products_[i];
+        if (speciei != inertIndex_)
+        {
+            forAll(fres_[speciei], celli)
+            {
+                if (fres_[fuelIndex_][celli] > 0.0)
+                {
+                    // rich mixture
+                    fres_[speciei][celli] =
+                        Yprod0_[speciei]
+                      * (1.0 + YO2[celli]/s_.value() - YFuel[celli]);
+                }
+                else
+                {
+                    // lean mixture
+                    fres_[speciei][celli] =
+                        Yprod0_[speciei]
+                      * (
+                            1.0
+                          - YO2[celli]/s_.value()*stoicRatio_.value()
+                          + YFuel[celli]*stoicRatio_.value()
+                        );
+                }
+            }
+        }
+    }
+}
+
+
+// * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
+
+
+Foam::dfSingleStepReactingMixture::dfSingleStepReactingMixture
+(
+    const dictionary& thermoDict,
+    const fvMesh& mesh,
+    const word& phaseName
+)
+:
+    CanteraMixture(thermoDict, mesh, phaseName),
+    stoicRatio_(dimensionedScalar("stoicRatio", dimless, 0)),
+    s_(dimensionedScalar("s", dimless, 0)),
+    qFuel_(dimensionedScalar("qFuel", sqr(dimVelocity), 0)),
+    specieStoichCoeffs_(this->species().size(), 0.0),
+    Yprod0_(this->species().size(), 0.0),
+    fres_(Yprod0_.size()),
+    inertIndex_(this->species()[thermoDict.lookup("inertSpecie")]),
+    fuelIndex_(this->species()[thermoDict.lookup("fuel")]),
+    specieProd_(Yprod0_.size(), 1)
+{
+    if (this->nReactions() == 1)
+    {
+        forAll(fres_, fresI)
+        {
+            IOobject header
+            (
+                "fres_" + this->species()[fresI],
+                mesh.time().timeName(),
+                mesh,
+                IOobject::NO_READ,
+                IOobject::NO_WRITE
+            );
+
+            fres_.set
+            (
+                fresI,
+                new volScalarField
+                (
+                    header,
+                    mesh,
+                    dimensionedScalar("fres" + name(fresI), dimless, 0)
+                )
+            );
+        }
+
+        std::string reactants = this->CanteraKinetics()->reactantString(0);
+        std::string products = this->CanteraKinetics()->productString(0);
+        Info << "reactants: " << reactants << endl;
+        for(int i=0; i<this->nSpecies(); ++i)
+        {
+            word name = this->CanteraGas()->speciesName(i);
+            if(reactants.find(name) != std::string::npos)
+            {
+                reactants_.append(i);
+            }
+            else if(products.find(name) != std::string::npos)
+            {
+                products_.append(i);
+            }
+        }
+        Info << "reactants: " << reactants_ << endl;
+
+        calculateqFuel();
+
+        massAndAirStoichRatios();
+
+        calculateMaxProducts();
+    }
+    else
+    {
+        FatalErrorInFunction
+            << "Only one reaction required for single step reaction"
+            << exit(FatalError);
+    }
+
+    // std::string reactants = this->CanteraKinetics()->reactantString(0);
+    // std::string products = this->CanteraKinetics()->productString(0);
+    // Info << "reactants: " << reactants << endl;
+    // for(int i=0; i<this->nSpecies(); ++i)
+    // {
+    //     word name = this->CanteraGas()->speciesName(i);
+    //     if(reactants.find(name) != std::string::npos)
+    //     {
+    //         reactants_.append(i);
+    //     }
+    //     else if(products.find(name) != std::string::npos)
+    //     {
+    //         products_.append(i);
+    //     }
+    // }
+    // Info << "reactants: " << reactants_ << endl;
+}
+
+
+// * * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * //
+
+
+void Foam::dfSingleStepReactingMixture::read
+(
+    const dictionary& thermoDict
+)
+{}
+
+
+// ************************************************************************* //