ENH: Aligning solid thermo mixing with gas mixing and solid reaction

src/regionModels/pyrolysisModels/Make/options

@@ -7,6 +7,7 @@ EXE_INC = \
     -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \
     -I$(LIB_SRC)/thermophysicalModels/solidThermo/lnInclude \
     -I$(LIB_SRC)/thermophysicalModels/solidChemistryModel/lnInclude \
+    -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \
     -I$(LIB_SRC)/thermophysicalModels/radiationModels/lnInclude \
     -I$(LIB_SRC)/turbulenceModels \
     -I$(LIB_SRC)/turbulenceModels/compressible/turbulenceModel/lnInclude \
@@ -28,4 +29,5 @@ LIB_LIBS = \
     -lcompressibleLESModels \
     -lLESdeltas \
     -lregionModels \
-    -lradiationModels
+    -lradiationModels \
+    -lreactionThermophysicalModels

src/regionModels/thermoBaffleModels/Make/options

 EXE_INC = \
     -I$(LIB_SRC)/regionModels/regionModel/lnInclude \
     -I$(LIB_SRC)/thermophysicalModels/solidThermo/lnInclude \
-    -I$(LIB_SRC)/thermophysicalModels/solid/lnInclude \
     -I$(LIB_SRC)/finiteVolume/lnInclude \
     -I$(LIB_SRC)/meshTools/lnInclude \
     -I$(LIB_SRC)/sampling/lnInclude \

src/thermophysicalModels/Allwmake

@@ -4,6 +4,7 @@ makeType=${1:-libso}
 set -x
 
 wmake $makeType specie
+wmake $makeType solidSpecie
 wmake $makeType thermophysicalFunctions
 ./properties/Allwmake $*
 
@@ -15,7 +16,7 @@ wmake $makeType barotropicCompressibilityModel
 wmake $makeType thermalPorousZone
 wmake $makeType SLGThermo
 
-wmake $makeType solidSpecie
+
 wmake $makeType solidThermo
 wmake $makeType solidChemistryModel
 

src/thermophysicalModels/basic/mixtures/pureMixture/pureMixture.H

@@ -87,6 +87,27 @@ public:
             return mixture_;
         }
 
+        const ThermoType& cellVolMixture
+        (
+            const scalar,
+            const scalar,
+            const label
+        ) const
+        {
+            return mixture_;
+        }
+
+        const ThermoType& patchFaceVolMixture
+        (
+            const scalar,
+            const scalar,
+            const label,
+            const label
+        ) const
+        {
+            return mixture_;
+        }
+
         //- Read dictionary
         void read(const dictionary&);
 };

src/thermophysicalModels/radiationModels/submodels/absorptionEmissionModel/greyMeanSolidAbsorptionEmission/greyMeanSolidAbsorptionEmission.C

@@ -27,7 +27,7 @@ License
 #include "addToRunTimeSelectionTable.H"
 #include "unitConversion.H"
 #include "zeroGradientFvPatchFields.H"
-#include "basicSolidMixture.H"
+
 
 // * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
 
@@ -71,7 +71,7 @@ greyMeanSolidAbsorptionEmission::X(const word specie) const
         }
     }
     const scalarField& Yj = mixture_.Y(specie);
-    const label mySpecieI = mixture_.components()[specie];
+    const label mySpecieI = mixture_.species()[specie];
     forAll(Xj, iCell)
     {
         Xj[iCell] = Yj[iCell]/mixture_.rho(mySpecieI, p[iCell], T[iCell]);
@@ -93,10 +93,10 @@ greyMeanSolidAbsorptionEmission
     coeffsDict_((dict.subDict(typeName + "Coeffs"))),
     thermo_(mesh.lookupObject<solidThermo>("thermophysicalProperties")),
     speciesNames_(0),
-    mixture_(dynamic_cast<const basicSolidMixture&>(thermo_)),
+    mixture_(dynamic_cast<const basicMultiComponentMixture&>(thermo_)),
     solidData_(mixture_.Y().size())
 {
-    if (!isA<basicSolidMixture>(thermo_))
+    if (!isA<basicMultiComponentMixture>(thermo_))
     {
         FatalErrorIn
         (

src/thermophysicalModels/radiationModels/submodels/absorptionEmissionModel/greyMeanSolidAbsorptionEmission/greyMeanSolidAbsorptionEmission.H

@@ -90,7 +90,7 @@ private:
         HashTable<label> speciesNames_;
 
         //- Basic multicomponent mixture
-        const basicSolidMixture& mixture_;
+        const basicMultiComponentMixture& mixture_;
 
         //- List of solid species data
         List<FixedList<scalar, 2> > solidData_;

src/thermophysicalModels/reactionThermo/Make/options

 EXE_INC = \
     -I$(LIB_SRC)/finiteVolume/lnInclude \
     -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \
-    -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude
+    -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \
+    -I$(LIB_SRC)/thermophysicalModels/solidSpecie/lnInclude
 
 LIB_LIBS = \
     -lfiniteVolume

src/thermophysicalModels/reactionThermo/chemistryReaders/chemistryReader/makeChemistryReaders.C

@@ -25,6 +25,7 @@ License
 
 #include "makeReactionThermo.H"
 #include "thermoPhysicsTypes.H"
+#include "solidThermoPhysicsTypes.H"
 
 #include "chemistryReader.H"
 #include "foamChemistryReader.H"
@@ -41,6 +42,8 @@ makeChemistryReader(gasThermoPhysics);
 makeChemistryReader(constIncompressibleGasThermoPhysics);
 makeChemistryReader(incompressibleGasThermoPhysics);
 makeChemistryReader(icoPoly8ThermoPhysics);
+makeChemistryReader(hConstSolidThermoPhysics);
+makeChemistryReader(hExponentialSolidThermoPhysics);
 
 makeChemistryReaderType(foamChemistryReader, constGasThermoPhysics);
 makeChemistryReaderType(foamChemistryReader, gasThermoPhysics);
@@ -51,6 +54,8 @@ makeChemistryReaderType
 );
 makeChemistryReaderType(foamChemistryReader, incompressibleGasThermoPhysics);
 makeChemistryReaderType(foamChemistryReader, icoPoly8ThermoPhysics);
+makeChemistryReaderType(foamChemistryReader, hConstSolidThermoPhysics);
+makeChemistryReaderType(foamChemistryReader, hExponentialSolidThermoPhysics);
 
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 

src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.C

@@ -41,6 +41,7 @@ License
 #include "powerSeriesReactionRate.H"
 #include "addToRunTimeSelectionTable.H"
 
+
 /* * * * * * * * * * * * * * * * * Static data * * * * * * * * * * * * * * * */
 
 namespace Foam
@@ -178,7 +179,8 @@ void Foam::chemkinReader::addReactionType
         {
             reactions_.append
             (
-                new IrreversibleReaction<gasThermoPhysics, ReactionRateType>
+                new IrreversibleReaction
+                <Reaction, gasThermoPhysics, ReactionRateType>
                 (
                     Reaction<gasThermoPhysics>
                     (
@@ -197,7 +199,8 @@ void Foam::chemkinReader::addReactionType
         {
             reactions_.append
             (
-                new ReversibleReaction<gasThermoPhysics, ReactionRateType>
+                new ReversibleReaction
+                <Reaction, gasThermoPhysics, ReactionRateType>
                 (
                     Reaction<gasThermoPhysics>
                     (
@@ -496,7 +499,7 @@ void Foam::chemkinReader::addReaction
                 reactions_.append
                 (
                     new NonEquilibriumReversibleReaction
-                        <gasThermoPhysics, ArrheniusReactionRate>
+                        <Reaction, gasThermoPhysics, ArrheniusReactionRate>
                     (
                         Reaction<gasThermoPhysics>
                         (
@@ -549,7 +552,11 @@ void Foam::chemkinReader::addReaction
                 reactions_.append
                 (
                     new NonEquilibriumReversibleReaction
-                        <gasThermoPhysics, thirdBodyArrheniusReactionRate>
+                    <
+                        Reaction,
+                        gasThermoPhysics,
+                        thirdBodyArrheniusReactionRate
+                    >
                     (
                         Reaction<gasThermoPhysics>
                         (
@@ -654,7 +661,7 @@ void Foam::chemkinReader::addReaction
                 reactions_.append
                 (
                     new NonEquilibriumReversibleReaction
-                        <gasThermoPhysics, LandauTellerReactionRate>
+                        <Reaction, gasThermoPhysics, LandauTellerReactionRate>
                     (
                         Reaction<gasThermoPhysics>
                         (

src/thermophysicalModels/reactionThermo/mixtures/multiComponentMixture/multiComponentMixture.C

@@ -77,7 +77,8 @@ Foam::multiComponentMixture<ThermoType>::multiComponentMixture
 :
     basicMultiComponentMixture(thermoDict, specieNames, mesh),
     speciesData_(species_.size()),
-    mixture_("mixture", *thermoData[specieNames[0]])
+    mixture_("mixture", *thermoData[specieNames[0]]),
+    mixtureVol_("volMixture", *thermoData[specieNames[0]])
 {
     forAll(species_, i)
     {
@@ -101,7 +102,8 @@ Foam::multiComponentMixture<ThermoType>::multiComponentMixture
 :
     basicMultiComponentMixture(thermoDict, thermoDict.lookup("species"), mesh),
     speciesData_(species_.size()),
-    mixture_("mixture", constructSpeciesData(thermoDict))
+    mixture_("mixture", constructSpeciesData(thermoDict)),
+    mixtureVol_("volMixture", speciesData_[0])
 {
     correctMassFractions();
 }
@@ -148,6 +150,78 @@ const ThermoType& Foam::multiComponentMixture<ThermoType>::patchFaceMixture
 }
 
 
+template<class ThermoType>
+const ThermoType& Foam::multiComponentMixture<ThermoType>::cellVolMixture
+(
+    const scalar p,
+    const scalar T,
+    const label celli
+) const
+{
+    scalar rhoInv = 0.0;
+    forAll(speciesData_, i)
+    {
+        rhoInv += Y_[i][celli]/speciesData_[i].rho(p, T);
+    }
+
+    mixtureVol_ =
+        Y_[0][celli]
+      / speciesData_[0].rho(p, T)
+      / rhoInv
+      / speciesData_[0].W()
+      * speciesData_[0];
+
+    for (label n=1; n<Y_.size(); n++)
+    {
+        mixtureVol_ +=
+            Y_[n][celli]
+          / speciesData_[n].rho(p, T)
+          / rhoInv
+          / speciesData_[n].W()
+          * speciesData_[n];
+    }
+
+    return mixtureVol_;
+}
+
+
+template<class ThermoType>
+const ThermoType& Foam::multiComponentMixture<ThermoType>::
+patchFaceVolMixture
+(
+    const scalar p,
+    const scalar T,
+    const label patchi,
+    const label facei
+) const
+{
+    scalar rhoInv = 0.0;
+    forAll(speciesData_, i)
+    {
+        rhoInv += Y_[i].boundaryField()[patchi][facei]/speciesData_[i].rho(p, T);
+    }
+
+    mixtureVol_ =
+        Y_[0].boundaryField()[patchi][facei]
+      / speciesData_[0].rho(p, T)
+      / rhoInv
+      / speciesData_[0].W()
+      * speciesData_[0];
+
+    for (label n=1; n<Y_.size(); n++)
+    {
+        mixtureVol_ +=
+            Y_[n].boundaryField()[patchi][facei]
+          / speciesData_[n].rho(p,T)
+          / rhoInv
+          / speciesData_[n].W()
+          * speciesData_[n];
+    }
+
+    return mixtureVol_;
+}
+
+
 template<class ThermoType>
 void Foam::multiComponentMixture<ThermoType>::read
 (

src/thermophysicalModels/reactionThermo/mixtures/multiComponentMixture/multiComponentMixture.H

@@ -60,6 +60,10 @@ class multiComponentMixture
         //- Temporary storage for the cell/face mixture thermo data
         mutable ThermoType mixture_;
 
+        //- Temporary storage for the volume weighted
+        //  cell/face mixture thermo data
+        mutable ThermoType mixtureVol_;
+
 
     // Private Member Functions
 
@@ -110,6 +114,21 @@ public:
             const label facei
         ) const;
 
+        const ThermoType& cellVolMixture
+        (
+            const scalar p,
+            const scalar T,
+            const label celli
+        ) const;
+
+        const ThermoType& patchFaceVolMixture
+        (
+            const scalar p,
+            const scalar T,
+            const label patchi,
+            const label facei
+        ) const;
+
         //- Return the raw specie thermodynamic data
         const PtrList<ThermoType>& speciesData() const
         {

src/thermophysicalModels/solidChemistryModel/Make/options

@@ -12,4 +12,5 @@ EXE_INC = \
 LIB_LIBS = \
     -lchemistryModel \
     -lfiniteVolume \
-    -lODE
+    -lODE\
+    -lreactionThermophysicalModels

src/thermophysicalModels/solidChemistryModel/ODESolidChemistryModel/ODESolidChemistryModel.C

@@ -24,7 +24,8 @@ License
 \*---------------------------------------------------------------------------*/
 
 #include "ODESolidChemistryModel.H"
-#include "reactingSolidMixture.H"
+#include "reactingMixture.H"
+#include "solidReaction.H"
 
 // * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
 
@@ -38,24 +39,20 @@ ODESolidChemistryModel
     CompType(mesh),
     ODE(),
     Ys_(this->solidThermo().composition().Y()),
-    pyrolisisGases_
-    (
-        mesh.lookupObject<dictionary>
-            ("chemistryProperties").lookup("species")
-    ),
     reactions_
     (
-        dynamic_cast<const reactingSolidMixture<SolidThermo>& >
+        dynamic_cast<const reactingMixture<SolidThermo>& >
         (
             this->solidThermo()
         )
     ),
+    pyrolisisGases_(reactions_[0].gasSpecies()),
     solidThermo_
     (
-        dynamic_cast<const reactingSolidMixture<SolidThermo>& >
+        dynamic_cast<const reactingMixture<SolidThermo>& >
         (
             this->solidThermo()
-        ).solidData()
+        ).speciesData()
     ),
     gasThermo_(pyrolisisGases_.size()),
     nGases_(pyrolisisGases_.size()),
@@ -183,7 +180,7 @@ ODESolidChemistryModel
         dictionary thermoDict =
             mesh.lookupObject<dictionary>
             (
-                "chemistryProperties"
+                "thermophysicalProperties"
             ).subDict(pyrolisisGases_[gasI]);
 
         gasThermo_.set
@@ -193,14 +190,13 @@ ODESolidChemistryModel
         );
     }
 
-    Info<< "ODESolidChemistryModel: Number of solids = " << nSolids_
-        << " and reactions = " << nReaction_ << endl;
+    Info<< "solidChemistryModel: Number of solids = " << nSolids_ << endl;
 
-    Info<< "Number of gases from pyrolysis = " << nGases_ << endl;
+    Info<< "solidChemistryModel: Number of gases = " << nGases_ << endl;
 
     forAll(reactions_, i)
     {
-        Info<< indent << "Reaction " << i << nl << reactions_[i] << nl;
+        Info<< indent << reactions_[i] << nl;
     }
 
 }
@@ -235,23 +231,23 @@ ODESolidChemistryModel<CompType, SolidThermo, GasThermo>::omega
 
     forAll(reactions_, i)
     {
-        const solidReaction& R = reactions_[i];
+        const Reaction<SolidThermo>& R = reactions_[i];
 
         scalar omegai = omega
         (
             R, c, T, p, pf, cf, lRef, pr, cr, rRef
         );
         scalar rhoL = 0.0;
-        forAll(R.slhs(), s)
+        forAll(R.lhs(), s)
         {
-            label si = R.slhs()[s];
+            label si = R.lhs()[s].index;
             om[si] -= omegai;
             rhoL = solidThermo_[si].rho(p, T);
         }
         scalar sr = 0.0;
-        forAll(R.srhs(), s)
+        forAll(R.rhs(), s)
         {
-            label si = R.srhs()[s];
+            label si = R.rhs()[s].index;
             scalar rhoR = solidThermo_[si].rho(p, T);
             sr = rhoR/rhoL;
             om[si] += sr*omegai;
@@ -263,7 +259,7 @@ ODESolidChemistryModel<CompType, SolidThermo, GasThermo>::omega
         }
         forAll(R.grhs(), g)
         {
-            label gi = R.grhs()[g];
+            label gi = R.grhs()[g].index;
             om[gi + nSolids_] += (1.0 - sr)*omegai;
         }
     }
@@ -276,7 +272,7 @@ template<class CompType, class SolidThermo, class GasThermo>
 Foam::scalar
 Foam::ODESolidChemistryModel<CompType, SolidThermo, GasThermo>::omega
 (
-    const solidReaction& R,
+    const Reaction<SolidThermo>& R,
     const scalarField& c,
     const scalar T,
     const scalar p,
@@ -299,16 +295,17 @@ Foam::ODESolidChemistryModel<CompType, SolidThermo, GasThermo>::omega
 
     scalar kf = R.kf(p, T, c1);
 
-    const scalar exponent = R.nReact();
+    //const scalar exponent = R.nReact();
 
-    const label Nl = R.slhs().size();
+    const label Nl = R.lhs().size();
 
     for (label s=0; s<Nl; s++)
     {
-        label si = R.slhs()[s];
+        label si = R.lhs()[s].index;
+        const scalar exp = R.lhs()[si].exponent;
 
         kf *=
-            pow(c1[si]/Ys0_[si][cellI], exponent)
+            pow(c1[si]/Ys0_[si][cellI], exp)
            *(Ys0_[si][cellI]);
     }
 
@@ -390,18 +387,18 @@ void Foam::ODESolidChemistryModel<CompType, SolidThermo, GasThermo>::jacobian
 
     for (label ri=0; ri<reactions_.size(); ri++)
     {
-        const solidReaction& R = reactions_[ri];
+        const Reaction<SolidThermo>& R = reactions_[ri];
 
         scalar kf0 = R.kf(p, T, c2);
 
-        forAll(R.slhs(), j)
+        forAll(R.lhs(), j)
         {
-            label sj = R.slhs()[j];
+            label sj = R.lhs()[j].index;
             scalar kf = kf0;
-            forAll(R.slhs(), i)
+            forAll(R.lhs(), i)
             {
-                label si = R.slhs()[i];
-                scalar exp = R.nReact();
+                label si = R.lhs()[i].index;
+                scalar exp = R.lhs()[i].exponent;
                 if (i == j)
                 {
                     if (exp < 1.0)
@@ -428,14 +425,14 @@ void Foam::ODESolidChemistryModel<CompType, SolidThermo, GasThermo>::jacobian
                 }
             }
 
-            forAll(R.slhs(), i)
+            forAll(R.lhs(), i)
             {
-                label si = R.slhs()[i];
+                label si = R.lhs()[i].index;
                 dfdc[si][sj] -= kf;
             }
-            forAll(R.srhs(), i)
+            forAll(R.rhs(), i)
             {
-                label si = R.srhs()[i];
+                label si = R.rhs()[i].index;
                 dfdc[si][sj] += kf;
             }
         }
@@ -551,7 +548,8 @@ ODESolidChemistryModel<CompType, SolidThermo, GasThermo>::nEqns() const
 
 
 template<class CompType, class SolidThermo, class GasThermo>
-void Foam::ODESolidChemistryModel<CompType, SolidThermo, GasThermo>::calculate()
+void Foam::ODESolidChemistryModel<CompType, SolidThermo, GasThermo>::
+calculate()
 {
     if (!this->chemistry_)
     {

src/thermophysicalModels/solidChemistryModel/ODESolidChemistryModel/ODESolidChemistryModel.H

@@ -38,7 +38,7 @@ SourceFiles
 #ifndef ODESolidChemistryModel_H
 #define ODESolidChemistryModel_H
 
-#include "solidReaction.H"
+#include "Reaction.H"
 #include "ODE.H"
 #include "volFieldsFwd.H"
 #include "DimensionedField.H"
@@ -72,12 +72,12 @@ protected:
         //- Reference to solid mass fractions
         PtrList<volScalarField>& Ys_;
 
+        //- Reactions
+        const PtrList<Reaction<SolidThermo> >& reactions_;
+
         //- List of gas species present in reaction system
         speciesTable pyrolisisGases_;
 
-        //- Reactions
-        const PtrList<solidReaction>& reactions_;
-
         //- Thermodynamic data of solids
         const PtrList<SolidThermo>& solidThermo_;