Update .gitlab-ci.yml

added convection-diffusion-controlled liquid evaporation model

See merge request combustion-postech/OpenFOAM-4.x!10

.gitlab-ci.yml

@@ -0,0 +1,23 @@
+allmake:
+  image: park0d/of4builder
+  tags:
+    - openfoam4
+  before_script:
+    - "[[ -d ../ThirdParty-4.x ]] || git clone https://github.com/OpenFOAM/ThirdParty-4.x.git ../ThirdParty-4.x"
+    - source etc/bashrc
+    - rm -rf platforms
+    - wclean all
+  script:
+    - ./Allwmake -j
+  artifacts:
+    paths:
+      - ./
+
+cantera:
+    image: park0d/of4builder
+    tags:
+        - openfoam4
+    script:
+        - whereis libcantera
+    
+  

src/lagrangian/intermediate/parcels/Templates/ReactingParcel/ReactingParcel.C

@@ -96,7 +96,8 @@ void Foam::ReactingParcel<ParcelType>::calcPhaseChange
         pc_,
         this->Tc_,
         X,
-        dMassPC
+        dMassPC,
+        this->rhoc_
     );
 
     // Limit phase change mass by availability of each specie

src/lagrangian/intermediate/parcels/include/makeReactingParcelPhaseChangeModels.H

@@ -30,6 +30,7 @@ License
 
 #include "NoPhaseChange.H"
 #include "LiquidEvaporation.H"
+#include "LiquidEvaporationConvDiff.H"
 #include "LiquidEvaporationBoil.H"
 
 // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
@@ -39,6 +40,7 @@ License
     makePhaseChangeModel(CloudType);                                           \
     makePhaseChangeModelType(NoPhaseChange, CloudType);                        \
     makePhaseChangeModelType(LiquidEvaporation, CloudType);                    \
+    makePhaseChangeModelType(LiquidEvaporationConvDiff, CloudType);            \
     makePhaseChangeModelType(LiquidEvaporationBoil, CloudType);
 
 

src/lagrangian/intermediate/submodels/Reacting/PhaseChangeModel/LiquidEvaporation/LiquidEvaporation.C

@@ -142,7 +142,8 @@ void Foam::LiquidEvaporation<CloudType>::calculate
     const scalar pc,
     const scalar Tc,
     const scalarField& X,
-    scalarField& dMassPC
+    scalarField& dMassPC,
+    const scalar rhoc
 ) const
 {
     // immediately evaporate mass that has reached critical condition
@@ -196,8 +197,8 @@ void Foam::LiquidEvaporation<CloudType>::calculate
         // vapour concentration at surface [kmol/m3] at film temperature
         const scalar Cs = pSat/(RR*Ts);
 
-        // vapour concentration in bulk gas [kmol/m3] at film temperature
+        // vapour concentration in bulk gas [kmol/m3] at bulk gas temperature
-        const scalar Cinf = Xc[gid]*pc/(RR*Ts);
+        const scalar Cinf = Xc[gid]*pc/(RR*Tc);
 
         // molar flux of vapour [kmol/m2/s]
         const scalar Ni = max(kc*(Cs - Cinf), 0.0);

src/lagrangian/intermediate/submodels/Reacting/PhaseChangeModel/LiquidEvaporation/LiquidEvaporation.H

@@ -119,7 +119,8 @@ public:
             const scalar pc,
             const scalar Tc,
             const scalarField& X,
-            scalarField& dMassPC
+            scalarField& dMassPC,
+            const scalar rhoc
         ) const;
 
         //- Return the enthalpy per unit mass

src/lagrangian/intermediate/submodels/Reacting/PhaseChangeModel/LiquidEvaporationBoil/LiquidEvaporationBoil.C

@@ -142,7 +142,8 @@ void Foam::LiquidEvaporationBoil<CloudType>::calculate
     const scalar pc,
     const scalar Tc,
     const scalarField& X,
-    scalarField& dMassPC
+    scalarField& dMassPC,
+    const scalar rhoc
 ) const
 {
     // immediately evaporate mass that has reached critical condition

src/lagrangian/intermediate/submodels/Reacting/PhaseChangeModel/LiquidEvaporationBoil/LiquidEvaporationBoil.H

@@ -129,7 +129,8 @@ public:
             const scalar pc,
             const scalar Tc,
             const scalarField& X,
-            scalarField& dMassPC
+            scalarField& dMassPC,
+            const scalar rhoc
         ) const;
 
         //- Return the enthalpy per unit mass

src/lagrangian/intermediate/submodels/Reacting/PhaseChangeModel/LiquidEvaporationConvDiff/LiquidEvaporationConvDiff.C

@@ -0,0 +1,287 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  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/>.
+
+\*---------------------------------------------------------------------------*/
+
+#include "LiquidEvaporationConvDiff.H"
+#include "specie.H"
+#include "mathematicalConstants.H"
+
+using namespace Foam::constant::mathematical;
+
+// * * * * * * * * * * * * * Private Member Functions  * * * * * * * * * * * //
+
+template<class CloudType>
+Foam::tmp<Foam::scalarField> Foam::LiquidEvaporationConvDiff<CloudType>::calcXc
+(
+    const label celli
+) const
+{
+    scalarField Xc(this->owner().thermo().carrier().Y().size());
+
+    forAll(Xc, i)
+    {
+        Xc[i] =
+            this->owner().thermo().carrier().Y()[i][celli]
+           /this->owner().thermo().carrier().W(i);
+    }
+
+    return Xc/sum(Xc);
+}
+
+
+template<class CloudType>
+Foam::scalar Foam::LiquidEvaporationConvDiff<CloudType>::Sh
+(
+    const scalar Re,
+    const scalar Sc
+) const
+{
+    return 2.0 + 0.6*Foam::sqrt(Re)*cbrt(Sc);
+}
+
+
+// * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
+
+template<class CloudType>
+Foam::LiquidEvaporationConvDiff<CloudType>::LiquidEvaporationConvDiff
+(
+    const dictionary& dict,
+    CloudType& owner
+)
+:
+    PhaseChangeModel<CloudType>(dict, owner, typeName),
+    liquids_(owner.thermo().liquids()),
+    activeLiquids_(this->coeffDict().lookup("activeLiquids")),
+    liqToCarrierMap_(activeLiquids_.size(), -1),
+    liqToLiqMap_(activeLiquids_.size(), -1)
+{
+    if (activeLiquids_.size() == 0)
+    {
+        WarningInFunction
+            << "Evaporation model selected, but no active liquids defined"
+            << nl << endl;
+    }
+    else
+    {
+        Info<< "Participating liquid species:" << endl;
+
+        // Determine mapping between liquid and carrier phase species
+        forAll(activeLiquids_, i)
+        {
+            Info<< "    " << activeLiquids_[i] << endl;
+            liqToCarrierMap_[i] =
+                owner.composition().carrierId(activeLiquids_[i]);
+        }
+
+        // Determine mapping between model active liquids and global liquids
+        const label idLiquid = owner.composition().idLiquid();
+        forAll(activeLiquids_, i)
+        {
+            liqToLiqMap_[i] =
+                owner.composition().localId(idLiquid, activeLiquids_[i]);
+        }
+    }
+}
+
+
+template<class CloudType>
+Foam::LiquidEvaporationConvDiff<CloudType>::LiquidEvaporationConvDiff
+(
+    const LiquidEvaporationConvDiff<CloudType>& pcm
+)
+:
+    PhaseChangeModel<CloudType>(pcm),
+    liquids_(pcm.owner().thermo().liquids()),
+    activeLiquids_(pcm.activeLiquids_),
+    liqToCarrierMap_(pcm.liqToCarrierMap_),
+    liqToLiqMap_(pcm.liqToLiqMap_)
+{}
+
+
+// * * * * * * * * * * * * * * * * Destructor  * * * * * * * * * * * * * * * //
+
+template<class CloudType>
+Foam::LiquidEvaporationConvDiff<CloudType>::~LiquidEvaporationConvDiff()
+{}
+
+
+// * * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * //
+
+template<class CloudType>
+void Foam::LiquidEvaporationConvDiff<CloudType>::calculate
+(
+    const scalar dt,
+    const label celli,
+    const scalar Re,
+    const scalar Pr,
+    const scalar d,
+    const scalar nu,
+    const scalar T,
+    const scalar Ts,
+    const scalar pc,
+    const scalar Tc,
+    const scalarField& X,
+    scalarField& dMassPC, 
+    const scalar rhoc     //POSECH
+) const
+{
+    // immediately evaporate mass that has reached critical condition
+    if ((liquids_.Tc(X) - T) < SMALL)
+    {
+        if (debug)
+        {
+            WarningInFunction
+                << "Parcel reached critical conditions: "
+                << "evaporating all avaliable mass" << endl;
+        }
+
+        forAll(activeLiquids_, i)
+        {
+            const label lid = liqToLiqMap_[i];
+            dMassPC[lid] = GREAT;
+        }
+
+        return;
+    }
+
+    // construct carrier phase species volume fractions for cell, celli
+    const scalarField Xc(calcXc(celli));
+
+    // calculate mass transfer of each specie in liquid
+    forAll(activeLiquids_, i)
+    {
+        const label gid = liqToCarrierMap_[i];
+        const label lid = liqToLiqMap_[i];
+
+        // vapour diffusivity [m2/s]
+        const scalar Dab = liquids_.properties()[lid].D(pc, Ts);
+
+        // saturation pressure for species i [pa]
+        // - carrier phase pressure assumed equal to the liquid vapour pressure
+        //   close to the surface
+        // NOTE: if pSat > pc then particle is superheated
+        // calculated evaporation rate will be greater than that of a particle
+        // at boiling point, but this is not a boiling model
+        const scalar pSat = liquids_.properties()[lid].pv(pc, T);
+
+        // Schmidt number
+        const scalar Sc = nu/(Dab + ROOTVSMALL);
+
+        // Sherwood number
+        const scalar Sh = this->Sh(Re, Sc);
+
+        // mass transfer coefficient [m/s]
+        const scalar kc = Sh*Dab/(d + ROOTVSMALL);
+
+        // vapour concentration at surface [kmol/m3] at film temperature
+        const scalar Cs = pSat/(RR*Ts);
+
+        // vapour concentration in bulk gas [kmol/m3] at bulk gas temperature
+        const scalar Cinf = Xc[gid]*pc/(RR*Tc);
+
+        // molar flux of vapour [kmol/m2/s]
+        const scalar Ni = max(kc*(Cs - Cinf), 0.0);
+
+        // droplet surface pressure assumed to surface vapour pressure
+        const scalar ps = liquids_.pv(pc, Ts, X);
+
+        // vapour density at droplet surface [kg/m3]
+        const scalar rhos = ps*liquids_.W(X)/(RR*Ts);
+
+        // vapour mass fraction at surface
+        const scalar Ys = min((Cs*liquids_.W(X)/rhos),0.9);
+
+        // vapour mass fraction in bulk gas
+        const scalar Yinf = Cinf*liquids_.W(X)/rhos;
+
+        // Spalding mass number
+        const scalar Bm = max(((Ys - Yinf)/(1.0 - Ys)),0.0);
+
+        // mass transfer [kg]
+        dMassPC[lid] += kc*pi*sqr(d)*rhoc*log(1+Bm)*dt;
+
+    }
+}
+
+
+template<class CloudType>
+Foam::scalar Foam::LiquidEvaporationConvDiff<CloudType>::dh
+(
+    const label idc,
+    const label idl,
+    const scalar p,
+    const scalar T
+) const
+{
+    scalar dh = 0;
+
+    typedef PhaseChangeModel<CloudType> parent;
+    switch (parent::enthalpyTransfer_)
+    {
+        case (parent::etLatentHeat):
+        {
+            dh = liquids_.properties()[idl].hl(p, T);
+            break;
+        }
+        case (parent::etEnthalpyDifference):
+        {
+            scalar hc = this->owner().composition().carrier().Ha(idc, p, T);
+            scalar hp = liquids_.properties()[idl].h(p, T);
+
+            dh = hc - hp;
+            break;
+        }
+        default:
+        {
+            FatalErrorInFunction
+                << "Unknown enthalpyTransfer type" << abort(FatalError);
+        }
+    }
+
+    return dh;
+}
+
+
+template<class CloudType>
+Foam::scalar Foam::LiquidEvaporationConvDiff<CloudType>::Tvap
+(
+    const scalarField& X
+) const
+{
+    return liquids_.Tpt(X);
+}
+
+
+template<class CloudType>
+Foam::scalar Foam::LiquidEvaporationConvDiff<CloudType>::TMax
+(
+    const scalar p,
+    const scalarField& X
+) const
+{
+    return liquids_.pvInvert(p, X);
+}
+
+
+// ************************************************************************* //

src/lagrangian/intermediate/submodels/Reacting/PhaseChangeModel/LiquidEvaporationConvDiff/LiquidEvaporationConvDiff.H

@@ -0,0 +1,157 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  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/>.
+
+Class
+    Foam::LiquidEvaporationConvDiff
+
+Description
+    Liquid evaporation model
+    - uses ideal gas assumption
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef LiquidEvaporationConvDiff_H
+#define LiquidEvaporationConvDiff_H
+
+#include "PhaseChangeModel.H"
+#include "liquidMixtureProperties.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+/*---------------------------------------------------------------------------*\
+                     Class LiquidEvaporationConvDiff Declaration
+\*---------------------------------------------------------------------------*/
+
+template<class CloudType>
+class LiquidEvaporationConvDiff
+:
+    public PhaseChangeModel<CloudType>
+{
+protected:
+
+    // Protected data
+
+        //- Global liquid properties data
+        const liquidMixtureProperties& liquids_;
+
+        //- List of active liquid names
+        List<word> activeLiquids_;
+
+        //- Mapping between liquid and carrier species
+        List<label> liqToCarrierMap_;
+
+        //- Mapping between local and global liquid species
+        List<label> liqToLiqMap_;
+
+
+    // Protected Member Functions
+
+        //- Sherwood number as a function of Reynolds and Schmidt numbers
+        scalar Sh(const scalar Re, const scalar Sc) const;
+
+        //- Calculate the carrier phase component volume fractions at celli
+        tmp<scalarField> calcXc(const label celli) const;
+
+
+public:
+
+    //- Runtime type information
+    TypeName("liquidEvaporationConvDiff");
+
+
+    // Constructors
+
+        //- Construct from dictionary
+        LiquidEvaporationConvDiff(const dictionary& dict, CloudType& cloud);
+
+        //- Construct copy
+        LiquidEvaporationConvDiff(const LiquidEvaporationConvDiff<CloudType>& pcm);
+
+        //- Construct and return a clone
+        virtual autoPtr<PhaseChangeModel<CloudType>> clone() const
+        {
+            return autoPtr<PhaseChangeModel<CloudType>>
+            (
+                new LiquidEvaporationConvDiff<CloudType>(*this)
+            );
+        }
+
+
+    //- Destructor
+    virtual ~LiquidEvaporationConvDiff();
+
+
+    // Member Functions
+
+        //- Update model
+        virtual void calculate
+        (
+            const scalar dt,
+            const label celli,
+            const scalar Re,
+            const scalar Pr,
+            const scalar d,
+            const scalar nu,
+            const scalar T,
+            const scalar Ts,
+            const scalar pc,
+            const scalar Tc,
+            const scalarField& X,
+            scalarField& dMassPC,
+            const scalar rhoc
+        ) const;
+
+        //- Return the enthalpy per unit mass
+        virtual scalar dh
+        (
+            const label idc,
+            const label idl,
+            const scalar p,
+            const scalar T
+        ) const;
+
+        //- Return vapourisation temperature
+        virtual scalar Tvap(const scalarField& X) const;
+
+        //- Return maximum/limiting temperature
+        virtual scalar TMax(const scalar p, const scalarField& X) const;
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#ifdef NoRepository
+    #include "LiquidEvaporationConvDiff.C"
+#endif
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //

src/lagrangian/intermediate/submodels/Reacting/PhaseChangeModel/NoPhaseChange/NoPhaseChange.C

@@ -78,7 +78,8 @@ void Foam::NoPhaseChange<CloudType>::calculate
     const scalar pc,
     const scalar Tc,
     const scalarField& X,
-    scalarField& dMassPC
+    scalarField& dMassPC,
+    const scalar rhoc
 ) const
 {
     // Nothing to do...

src/lagrangian/intermediate/submodels/Reacting/PhaseChangeModel/NoPhaseChange/NoPhaseChange.H

@@ -94,7 +94,8 @@ public:
             const scalar pc,
             const scalar Tc,
             const scalarField& X,
-            scalarField& dMassPC
+            scalarField& dMassPC,
+            const scalar rhoc
         ) const;
 };
 

src/lagrangian/intermediate/submodels/Reacting/PhaseChangeModel/PhaseChangeModel/PhaseChangeModel.H

@@ -166,7 +166,8 @@ public:
             const scalar pc,
             const scalar Tc,
             const scalarField& X,
-            scalarField& dMassPC
+            scalarField& dMassPC,
+            const scalar rhoc
         ) const = 0;
 
         //- Return the enthalpy per unit mass

src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinLexer.L

@@ -148,7 +148,7 @@ irreversibleReactionDelimiter {space}"=>"{space}
 startPDependentSpecie {space}"("{space}"+"{space}
 pDependentSpecie      {specieName}")"{space}
 reactionCoeffs        {space}{floatNum}{some_space}{floatNum}{some_space}{floatNum}{space}
-reactionKeyword       {space}[A-Za-z](([A-Za-z0-9)*-])|("("[^+]))*{space}
+reactionKeyword       {space}[A-Za-z](([A-Za-z0-9)*-])|("("[^+]))*((\+({some_space}))?){space}
 reactionKeywordSlash  {reactionKeyword}"/"{space}
 thirdBodyEfficiency   {space}{floatNum}{space}"/"{space}
 startReactionCoeffs   {space}"/"{space}
@@ -637,7 +637,8 @@ bool finishReaction = false;
                     (
                         currentSpecieName,
                         1.0,
-                        molecularWeight(currentSpecieComposition)
+                        molecularWeight(currentSpecieComposition),
+                        chargeNumber(currentSpecieComposition)
                     ),
                     currentLowT,
                     currentHighT,

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

@@ -144,6 +144,28 @@ Foam::scalar Foam::chemkinReader::molecularWeight
 }
 
 
+Foam::scalar Foam::chemkinReader::chargeNumber
+(
+    const List<specieElement>& specieComposition
+) const
+{
+    scalar nElemCharges = 0.0;
+
+    forAll(specieComposition, i)
+    {
+        label nAtoms = specieComposition[i].nAtoms;
+        const word& elementName = specieComposition[i].elementName;
+
+        if (elementName[0] == 'e')
+        {
+            nElemCharges -= nAtoms;
+        }
+    }
+
+    return nElemCharges;
+}
+
+
 void Foam::chemkinReader::checkCoeffs
 (
     const scalarList& reactionCoeffs,

src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.H

@@ -254,6 +254,11 @@ private:
             const List<specieElement>& specieComposition
         ) const;
 
+        scalar chargeNumber
+        (
+            const List<specieElement>& specieComposition
+        ) const;
+
         void finishElements(labelList& currentAtoms);
 
         void checkCoeffs

src/thermophysicalModels/reactionThermo/mixtures/SpecieMixture/SpecieMixture.C

@@ -68,6 +68,70 @@ Foam::scalar Foam::SpecieMixture<MixtureType>::W
 }
 
 
+template<class MixtureType>
+Foam::scalar Foam::SpecieMixture<MixtureType>::z
+(
+    const label speciei
+) const
+{
+    return this->getLocalThermo(speciei).z();
+}
+
+
+template<class MixtureType>
+Foam::scalar Foam::SpecieMixture<MixtureType>::Qc
+(
+    const label speciei
+) const
+{
+    return this->getLocalThermo(speciei).Qc();
+}
+
+
+template<class MixtureType>
+Foam::scalar Foam::SpecieMixture<MixtureType>::Qc2
+(
+    const label speciei
+) const
+{
+    return this->getLocalThermo(speciei).Qc2();
+}
+
+
+template<class MixtureType>
+void Foam::SpecieMixture<MixtureType>::Cp
+(
+    scalarField& Cps,
+    const scalar p,
+    const scalar T
+) const
+{
+    forAll(this->species(), speciei)
+    {
+        Cps[speciei] = this->getLocalThermo(speciei).Cp(p, T);
+    }
+
+    return;
+}
+
+
+template<class MixtureType>
+void Foam::SpecieMixture<MixtureType>::Cv
+(
+    scalarField& Cvs,
+    const scalar p,
+    const scalar T
+) const
+{
+    forAll(this->species(), speciei)
+    {
+        Cvs[speciei] = this->getLocalThermo(speciei).Cv(p, T);
+    }
+
+    return;
+}
+
+
 template<class MixtureType>
 Foam::scalar Foam::SpecieMixture<MixtureType>::Cp
 (

src/thermophysicalModels/reactionThermo/mixtures/SpecieMixture/SpecieMixture.H

@@ -81,6 +81,34 @@ public:
             //- Molecular weight of the given specie [kg/kmol]
             virtual scalar W(const label speciei) const;
 
+            //- Number of charges of the given specie []
+            virtual scalar z(const label speciei) const;
+
+            //- Specific charge of the given specie []
+            virtual scalar Qc(const label specieI) const;
+
+            //- Absolute specific charge of the given specie []
+            virtual scalar Qc2(const label specieI) const;
+
+
+        // All species thermo properties
+
+            //- Heat capacity at constant pressure [J/(kg K)]
+            virtual void Cp
+            (
+                scalarField& Cps,
+                const scalar p,
+                const scalar T
+            ) const;
+
+            //- Heat capacity at constant volume [J/(kg K)]
+            virtual void Cv
+            (
+                scalarField& Cvs,
+                const scalar p,
+                const scalar T
+            ) const;
+
 
         // Per specie thermo properties
 

src/thermophysicalModels/reactionThermo/mixtures/basicSpecieMixture/basicSpecieMixture.C

@@ -81,4 +81,72 @@ Foam::tmp<Foam::volScalarField> Foam::basicSpecieMixture::W() const
 }
 
 
+Foam::tmp<Foam::volScalarField> Foam::basicSpecieMixture::Qc() const
+{
+    const PtrList<volScalarField>& Y(basicMultiComponentMixture::Y());
+
+    tmp<volScalarField> tQc
+    (
+        new volScalarField
+        (
+            IOobject
+            (
+                IOobject::groupName("Qc", Y[0].group()),
+                Y[0].time().timeName(),
+                Y[0].mesh()
+            ),
+            Y[0].mesh(),
+            dimensionedScalar("zero", dimCurrent*dimTime/dimMass, 0)
+        )
+    );
+
+    volScalarField& Qc = tQc.ref();
+
+    dimensionedScalar Qci("Qci", dimCurrent*dimTime/dimMass, 0);
+
+    forAll(Y, i)
+    {
+        Qci.value() = this->Qc(i);
+        Qc += Y[i]*Qci;
+        // Qc += Y[i]*this->Qc(i);
+    }
+
+    return tQc;
+}
+
+
+Foam::tmp<Foam::volScalarField> Foam::basicSpecieMixture::Qc2() const
+{
+    const PtrList<volScalarField>& Y(basicMultiComponentMixture::Y());
+
+    tmp<volScalarField> tQc
+    (
+        new volScalarField
+        (
+            IOobject
+            (
+                IOobject::groupName("Qc2", Y[0].group()),
+                Y[0].time().timeName(),
+                Y[0].mesh()
+            ),
+            Y[0].mesh(),
+            dimensionedScalar("zero", sqr(dimCurrent*dimTime)/dimMass, 0)
+        )
+    );
+
+    volScalarField& Qc = tQc.ref();
+
+    dimensionedScalar Qc2i("Qc2i", sqr(dimCurrent*dimTime)/dimMass, 0);
+
+    forAll(Y, i)
+    {
+        Qc2i.value() = this->Qc2(i);
+        Qc += Y[i]*Qc2i;
+        //Qc += Y[i]*this->Qc2(i);
+    }
+
+    return tQc;
+}
+
+
 // ************************************************************************* //

src/thermophysicalModels/reactionThermo/mixtures/basicSpecieMixture/basicSpecieMixture.H

@@ -88,9 +88,43 @@ public:
             //- Molecular weight of the given specie [kg/kmol]
             virtual scalar W(const label speciei) const = 0;
 
+            //- Number of charges of the given specie []
+            virtual scalar z(const label speciei) const = 0;
+
+            //- Specific charge of the given specie [C/kg]
+            virtual scalar Qc(const label speciei) const = 0;
+
+            //- Absolute specific charge of the given specie [C/kg]
+            virtual scalar Qc2(const label speciei) const = 0;
+
             //- Molecular weight of the mixture [kg/kmol]
             tmp<volScalarField> W() const;
 
+            //- Specific charge of the mixture [C/kg]
+            tmp<volScalarField> Qc() const;
+
+            //- Absolute specific charge of the mixture [C^2/kg]
+            tmp<volScalarField> Qc2() const;
+
+
+        // All species thermo properties
+
+            //- Heat capacity at constant pressure [J/(kg K)]
+            virtual void Cp
+            (
+                scalarField& Cps,
+                const scalar p,
+                const scalar T
+            ) const = 0;
+
+            //- Heat capacity at constant volume [J/(kg K)]
+            virtual void Cv
+            (
+                scalarField& Cvs,
+                const scalar p,
+                const scalar T
+            ) const = 0;
+
 
         // Per specie thermo properties
 

src/thermophysicalModels/specie/specie/specie.C

@@ -29,6 +29,24 @@ License
 
 /* * * * * * * * * * * * * * * public constants  * * * * * * * * * * * * * * */
 
+//- Universal gas constant (default in [J/(kmol K)])
+const Foam::scalar Foam::specie::RR = constant::physicoChemical::R.value()*1000;
+
+//- Standard pressure (default in [Pa])
+const Foam::scalar Foam::specie::Pstd = constant::standard::Pstd.value();
+
+//- Standard temperature (default in [K])
+const Foam::scalar Foam::specie::Tstd = constant::standard::Tstd.value();
+
+//- Elementary charge (default in [C])
+const Foam::scalar Foam::specie::e = constant::electromagnetic::e.value();
+
+//- Avogadro number (default in [1/mol])
+const Foam::scalar Foam::specie::NA = constant::physicoChemical::NA.value()*1000;
+
+//- Boltzmann constant (default in [J/K])
+const Foam::scalar Foam::specie::k = constant::physicoChemical::k.value();
+
 namespace Foam
 {
     defineTypeNameAndDebug(specie, 0);
@@ -41,7 +59,8 @@ Foam::specie::specie(Istream& is)
 :
     name_(is),
     nMoles_(readScalar(is)),
-    molWeight_(readScalar(is))
+    molWeight_(readScalar(is)),
+    nCharges_(readScalar(is))
 {
     is.check("specie::specie(Istream& is)");
 }
@@ -51,7 +70,8 @@ Foam::specie::specie(const dictionary& dict)
 :
     name_(dict.dictName()),
     nMoles_(readScalar(dict.subDict("specie").lookup("nMoles"))),
-    molWeight_(readScalar(dict.subDict("specie").lookup("molWeight")))
+    molWeight_(readScalar(dict.subDict("specie").lookup("molWeight"))),
+    nCharges_(dict.subDict("specie").lookupOrDefault("nCharges", 0.0))
 {}
 
 
@@ -62,6 +82,7 @@ void Foam::specie::write(Ostream& os) const
     dictionary dict("specie");
     dict.add("nMoles", nMoles_);
     dict.add("molWeight", molWeight_);
+    dict.add("nCharges", nCharges_);
     os  << indent << dict.dictName() << dict;
 }
 
@@ -72,7 +93,8 @@ Foam::Ostream& Foam::operator<<(Ostream& os, const specie& st)
 {
     os  << st.name_ << tab
         << st.nMoles_ << tab
-        << st.molWeight_;
+        << st.molWeight_ << tab
+        << st.nCharges_;
 
     os.check("Ostream& operator<<(Ostream& os, const specie& st)");
     return os;

src/thermophysicalModels/specie/specie/specie.H

@@ -77,6 +77,9 @@ class specie
         //- Molecular weight of specie [kg/kmol]
         scalar molWeight_;
 
+        //- Number of elementary charges of specie
+        scalar nCharges_;
+
 
 public:
 
@@ -84,6 +87,29 @@ public:
     ClassName("specie");
 
 
+    // Public constants
+
+        // Thermodynamic constants
+
+            //- Universal gas constant [J/(kmol K)]
+            static const scalar RR;
+
+            //- Standard pressure [Pa]
+            static const scalar Pstd;
+
+            //- Standard temperature [K]
+            static const scalar Tstd;
+
+            //- Elementary charge [C]
+            static const scalar e;
+
+            //- Avogadro number [1/kmol]
+            static const scalar NA;
+
+            //- Boltzmann constant [J/K]
+            static const scalar k;
+
+
     // Constructors
 
 
@@ -98,6 +124,23 @@ public:
             const scalar molWeight
         );
 
+        //- Construct from components without name
+        inline specie
+        (
+            const scalar nMoles,
+            const scalar molWeight,
+            const scalar nCharges
+        );
+
+        //- Construct from components with name
+        inline specie
+        (
+            const word& name,
+            const scalar nMoles,
+            const scalar molWeight,
+            const scalar nCharges
+        );
+
         //- Construct as copy
         inline specie(const specie&);
 
@@ -127,6 +170,27 @@ public:
             //- Gas constant [J/(kg K)]
             inline scalar R() const;
 
+            //- Charge number
+            inline scalar z() const;
+
+
+        // Electric charge function
+
+
+            // Mole specific properties
+
+                //- Electric charge [C/kmol]
+                inline scalar qc() const;
+
+
+            // Mass specific properties
+
+                //- Electric charge [C/kg]
+                inline scalar Qc() const;
+
+                //- Electric charge squared [C^2/kg]
+                inline scalar Qc2() const;
+
 
         // I-O
 

src/thermophysicalModels/specie/specie/specieI.H

@@ -41,7 +41,8 @@ inline specie::specie
 :
     name_(name),
     nMoles_(nMoles),
-    molWeight_(molWeight)
+    molWeight_(molWeight),
+    nCharges_(0.0)
 {}
 
 
@@ -52,7 +53,36 @@ inline specie::specie
 )
 :
     nMoles_(nMoles),
-    molWeight_(molWeight)
+    molWeight_(molWeight),
+    nCharges_(0.0)
+{}
+
+
+inline specie::specie
+(
+    const word& name,
+    const scalar nMoles,
+    const scalar molWeight,
+    const scalar nCharges
+)
+:
+    name_(name),
+    nMoles_(nMoles),
+    molWeight_(molWeight),
+    nCharges_(nCharges)
+{}
+
+
+inline specie::specie
+(
+    const scalar nMoles,
+    const scalar molWeight,
+    const scalar nCharges
+)
+:
+    nMoles_(nMoles),
+    molWeight_(molWeight),
+    nCharges_(nCharges)
 {}
 
 
@@ -62,7 +92,8 @@ inline specie::specie(const specie& st)
 :
     name_(st.name_),
     nMoles_(st.nMoles_),
-    molWeight_(st.molWeight_)
+    molWeight_(st.molWeight_),
+    nCharges_(st.nCharges_)
 {}
 
 
@@ -70,7 +101,8 @@ inline specie::specie(const word& name, const specie& st)
 :
     name_(name),
     nMoles_(st.nMoles_),
-    molWeight_(st.molWeight_)
+    molWeight_(st.molWeight_),
+    nCharges_(st.nCharges_)
 {}
 
 
@@ -100,6 +132,30 @@ inline scalar specie::R() const
 }
 
 
+inline scalar specie::z() const
+{
+    return nCharges_;
+}
+
+
+inline scalar specie::qc() const
+{
+    return nCharges_ * NA * e;
+}
+
+
+inline scalar specie::Qc() const
+{
+    return nCharges_ * NA * e / molWeight_;
+}
+
+
+inline scalar specie::Qc2() const
+{
+    return nCharges_ * nCharges_ * NA * e * e / molWeight_;
+}
+
+
 // * * * * * * * * * * * * * * * Member Operators  * * * * * * * * * * * * * //
 
 inline void specie::operator=(const specie& st)
@@ -107,6 +163,7 @@ inline void specie::operator=(const specie& st)
     //name_ = st.name_;
     nMoles_ = st.nMoles_;
     molWeight_ = st.molWeight_;
+    nCharges_ = st.nCharges_;
 }
 
 
@@ -114,6 +171,10 @@ inline void specie::operator+=(const specie& st)
 {
     scalar sumNmoles = max(nMoles_ + st.nMoles_, SMALL);
 
+    nCharges_ =
+        nMoles_/sumNmoles*nCharges_
+      + st.nMoles_/sumNmoles*st.nCharges_;
+
     molWeight_ =
         nMoles_/sumNmoles*molWeight_
       + st.nMoles_/sumNmoles*st.molWeight_;
@@ -130,6 +191,10 @@ inline void specie::operator-=(const specie& st)
         diffnMoles = SMALL;
     }
 
+    nCharges_ =
+        nMoles_/diffnMoles*nCharges_
+      - st.nMoles_/diffnMoles*st.nCharges_;
+
     molWeight_ =
         nMoles_/diffnMoles*molWeight_
       - st.nMoles_/diffnMoles*st.molWeight_;
@@ -154,7 +219,9 @@ inline specie operator+(const specie& st1, const specie& st2)
     (
         sumNmoles,
         st1.nMoles_/sumNmoles*st1.molWeight_
-      + st2.nMoles_/sumNmoles*st2.molWeight_
+      + st2.nMoles_/sumNmoles*st2.molWeight_,
+        st1.nMoles_/sumNmoles*st1.nCharges_
+      + st2.nMoles_/sumNmoles*st2.nCharges_
     );
 }
 
@@ -171,7 +238,9 @@ inline specie operator-(const specie& st1, const specie& st2)
     (
         diffNmoles,
         st1.nMoles_/diffNmoles*st1.molWeight_
-      - st2.nMoles_/diffNmoles*st2.molWeight_
+      - st2.nMoles_/diffNmoles*st2.molWeight_,
+        st1.nMoles_/diffNmoles*st1.nCharges_
+      - st2.nMoles_/diffNmoles*st2.nCharges_
     );
 }
 
@@ -181,7 +250,8 @@ inline specie operator*(const scalar s, const specie& st)
     return specie
     (
         s*st.nMoles_,
-        st.molWeight_
+        st.molWeight_,
+        st.nCharges_
     );
 }
 

src/thermophysicalModels/specie/thermo/thermo/thermo.H

@@ -336,6 +336,7 @@ public:
             ) const;
 
 
+
         // I-O
 
             //- Write to Ostream