new attr nCharges_ and related methods of specie and chemkinReader mod for cation name

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 +68,16 @@ 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>::Cp
 (

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

@@ -81,6 +81,9 @@ public:
             //- Molecular weight of the given specie [kg/kmol]
             virtual scalar W(const label speciei) const;
 
+            //- Number of elementary charges of the given specie []
+            virtual scalar z(const label specieI) const;
+
 
         // 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 +170,9 @@ public:
             //- Gas constant [J/(kg K)]
             inline scalar R() const;
 
+            //- Charge number
+            inline scalar z() 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 +132,12 @@ inline scalar specie::R() const
 }
 
 
+inline scalar specie::z() const
+{
+    return nCharges_;
+}
+
+
 // * * * * * * * * * * * * * * * Member Operators  * * * * * * * * * * * * * //
 
 inline void specie::operator=(const specie& st)
@@ -107,6 +145,7 @@ inline void specie::operator=(const specie& st)
     //name_ = st.name_;
     nMoles_ = st.nMoles_;
     molWeight_ = st.molWeight_;
+    nCharges_ = st.nCharges_;
 }
 
 
@@ -114,6 +153,10 @@ 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 +173,10 @@ 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 +201,9 @@ 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 +220,9 @@ 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 +232,8 @@ 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 +336,22 @@ public:
             ) 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;
+
+
+
         // I-O
 
             //- Write to Ostream

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

@@ -530,4 +530,20 @@ inline Foam::species::thermo<Thermo, Type> Foam::species::operator==
 }
 
 
+template<class Thermo, template<class> class Type>
+inline Foam::scalar
+Foam::species::thermo<Thermo, Type>::qc() const
+{
+    return this->z() * this->NA * this->e;
+}
+
+
+template<class Thermo, template<class> class Type>
+inline Foam::scalar
+Foam::species::thermo<Thermo, Type>::QC() const
+{
+    return this->z() * this->NA * this->e / this->W();
+}
+
+
 // ************************************************************************* //