added coulomb interaction

Make/files

@@ -3,6 +3,7 @@ diffusivityModel/Neutral/Neutral.C
 diffusivityModel/Ion/Ion.C
 
 diffusivityModel/Stockmayer/Stockmayer.C
+diffusivityModel/Coulomb/Coulomb.C
 
 diffusivityModel/diffusivityModel/diffusivityModel.C
 

Make/options

@@ -1,8 +1,10 @@
 EXE_INC = \
+    -g \
     -IdiffusivityModel/Particle \
     -IdiffusivityModel/Neutral \
     -IdiffusivityModel/Ion \
     -IdiffusivityModel/Stockmayer \
+    -IdiffusivityModel/Coulomb \
     -IdiffusivityModel/diffusivityModel \
     -I$(LIB_SRC)/finiteVolume/lnInclude \
     -I$(LIB_SRC)/meshTools/lnInclude \

diffusivityModel/Coulomb/Coulomb.C

@@ -0,0 +1,83 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     |
+    \\  /    A nd           | Copyright (C) 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 "Coulomb.H"
+
+#include "error.H"
+
+// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * Static Member Functions * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * Private Member Functions  * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * Protected Member Functions  * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
+
+Foam::Coulomb::Coulomb(const Ion& a, const Ion& b)
+:
+    a_(a),
+    b_(b),
+    eij_(abs(a_.z()*b_.z())*sqr(a_.e)/(4.0*a_.pi*a_.eps0*a_.k)),
+    Wij_(1.0/(1.0/a_.W() + 1.0/b_.W()))
+{
+}
+
+
+// * * * * * * * * * * * * * * * * Destructor  * * * * * * * * * * * * * * * //
+
+Foam::Coulomb::~Coulomb()
+{}
+
+
+// * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * * //
+
+
+
+// * * * * * * * * * * * * * * Member Operators  * * * * * * * * * * * * * * //
+
+void Foam::Coulomb::operator=(const Coulomb& rhs)
+{
+    // Check for assignment to self
+    if (this == &rhs)
+    {
+        FatalErrorInFunction
+            << "Attempted assignment to self"
+            << abort(FatalError);
+    }
+}
+
+// * * * * * * * * * * * * * * Friend Functions  * * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * Friend Operators * * * * * * * * * * * * * * //
+
+
+// ************************************************************************* //

diffusivityModel/Coulomb/Coulomb.H

@@ -0,0 +1,172 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     |
+    \\  /    A nd           | Copyright (C) 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::Coulomb
+
+Description
+
+SourceFiles
+    CoulombI.H
+    Coulomb.C
+    CoulombIO.C
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef Coulomb_H
+#define Coulomb_H
+
+#include "scalar.H"
+#include "scalarField.H"
+#include "Ion.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// Forward declaration of classes
+class Istream;
+class Ostream;
+
+// Forward declaration of friend functions and operators
+class Coulomb;
+Istream& operator>>(Istream&, Coulomb&);
+Ostream& operator<<(Ostream&, const Coulomb&);
+
+
+/*---------------------------------------------------------------------------*\
+                         Class Coulomb Declaration
+\*---------------------------------------------------------------------------*/
+
+class Coulomb
+{
+    // Private data
+
+        //- Collision participant a
+        const Ion &a_;
+
+        //- Collision participant b
+        const Ion &b_;
+
+        //- Combined well depth (depend on Length)
+        scalar eij_;
+
+        //- Combined molecular weight
+        scalar Wij_;
+
+
+    // Private Member Functions
+
+        //- Disallow default bitwise copy construct
+        Coulomb(const Coulomb&);
+
+        //- Disallow default bitwise assignment
+        void operator=(const Coulomb&);
+
+        //- Disallow default bitwise assignment
+        inline scalar power(const scalar a, const scalar b);
+
+        //- Disallow default bitwise assignment
+        inline scalar expon(const scalar a);
+
+        //- Disallow default bitwise assignment
+        inline scalar loge(const scalar a);
+
+
+public:
+
+    // Static data members
+
+
+    // Constructors
+
+        //- Construct null
+        Coulomb();
+
+        //- Construct from components
+        Coulomb(const Ion& a, const Ion& b);
+
+        //- Construct from Istream
+        Coulomb(Istream&);
+
+        //- Construct as copy
+        // Coulomb(const Coulomb&);
+
+
+    //- Destructor
+    ~Coulomb();
+
+
+    // Member Functions
+
+        // Access
+
+        // Check
+
+        // Edit
+
+        // Write
+
+        inline scalar Omega11(const scalar T);
+
+
+        inline scalar Omega22(const scalar T);
+
+
+        inline scalar D(const scalar p, const scalar T, const scalar rhoQc2);
+
+
+        inline scalar mu(const scalar p, const scalar T, const scalar rhoQc2);
+
+
+        inline scalar k(const scalar p, const scalar T);
+
+
+    // Member Operators
+
+
+    // Friend Functions
+
+    // Friend Operators
+
+    // IOstream Operators
+
+        friend Istream& operator>>(Istream&, Coulomb&);
+        friend Ostream& operator<<(Ostream&, const Coulomb&);
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#include "CoulombI.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //

diffusivityModel/Coulomb/CoulombI.H

@@ -0,0 +1,108 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     |
+    \\  /    A nd           | Copyright (C) 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/>.
+
+\*---------------------------------------------------------------------------*/
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+// * * * * * * * * * * * * * Private Member Functions  * * * * * * * * * * * //
+
+inline Foam::scalar Foam::Coulomb::power(const scalar a, const scalar b)
+{
+    return pow(a, b);
+}
+
+
+inline Foam::scalar Foam::Coulomb::expon(const scalar a)
+{
+    return exp(a);
+}
+
+
+inline Foam::scalar Foam::Coulomb::loge(const scalar a)
+{
+    return log(a);
+}
+
+// * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * Destructor  * * * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * //
+
+
+inline Foam::scalar Foam::Coulomb::Omega11(const scalar Tstar)
+{
+    const scalar A = 0.5;
+    const scalar B = -0.129;
+    return (A * loge (Tstar) + B) / sqr(Tstar);
+}
+
+
+inline Foam::scalar Foam::Coulomb::Omega22(const scalar Tstar)
+{
+    const scalar A = 0.5;
+    const scalar B = 0.1165;
+    return (A * loge (Tstar) + B) / sqr(Tstar);
+}
+
+
+inline Foam::scalar Foam::Coulomb::D(const scalar p, const scalar T, const scalar rhoQc2)
+{
+    scalar sigmaij_ = sqrt(a_.eps0 * a_.k * T / (rhoQc2 + ROOTVSMALL)); // Debye length
+
+    return (3.0/8.0) * sqrt(2.0*a_.pi*a_.NA*pow3(a_.k*T)/Wij_)
+        / (a_.pi * sqr(sigmaij_) * p * Omega11(sigmaij_*T/eij_));
+}
+
+
+inline Foam::scalar Foam::Coulomb::mu(const scalar p, const scalar T, const scalar rhoQc2)
+{
+    scalar sigmaij_ = sqrt(a_.eps0 * a_.k * T / (rhoQc2 + ROOTVSMALL)); // Debye length
+
+    return (5.0/16.0) * sqrt(2.0*Wij_*a_.k*T/(a_.pi*a_.NA))
+        / (sqr(sigmaij_) * Omega22(sigmaij_*T/eij_));
+}
+
+
+// * * * * * * * * * * * * * * * Member Operators  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Friend Functions  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Friend Operators  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * IOstream Operators  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * Ostream Operator  * * * * * * * * * * * * * //
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+
+// ************************************************************************* //

diffusivityModel/diffusivityModel/diffusivityModel.C

@@ -33,6 +33,7 @@ License
 #include "Neutral.H"
 #include "Ion.H"
 #include "Stockmayer.H"
+#include "Coulomb.H"
 
 // * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * //
 
@@ -112,7 +113,8 @@ Foam::diffusivityModel::diffusivityModel(const psiReactionThermo& thermo)
     D_(thermo_.composition().species().size()),
     neutrals_(thermo_.composition().species().size()),
     ions_(thermo_.composition().species().size()),
-    nns_(thermo_.composition().species().size()*thermo_.composition().species().size())
+    nns_(thermo_.composition().species().size()*thermo_.composition().species().size()),
+    ccs_(thermo_.composition().species().size()*thermo_.composition().species().size())
 {
 
     const speciesTable &species_(thermo_.composition().species());
@@ -196,7 +198,7 @@ Foam::diffusivityModel::diffusivityModel(const psiReactionThermo& thermo)
     nns_.resize(nNeutral*(nNeutral+1)/2);
 
     // cns_.resize(nNeutral*nIon);
-    // ccs_.resize((nIon+1)*(nIon+2)/2 - 1);
+    ccs_.resize((nIon+1)*(nIon+2)/2 - 1);
     // ens_.resize(nNeutral);
     // ee_;
 
@@ -249,6 +251,28 @@ Foam::diffusivityModel::diffusivityModel(const psiReactionThermo& thermo)
     }
 
     label iPair = 0;
+    forAll(ions_, i)
+    {
+        for (label j = i; j < ions_.size(); j++)
+        {
+            ccs_.set(iPair, new Coulomb(ions_[i], ions_[j]));
+            iPair++;
+        }
+    }
+
+    /*
+    iPair = 0;
+    forAll(ions_, i)
+    {
+        for (label j = 0; j < neutrals_.size(); j++)
+        {
+            cns_.set(iPair, new N64(ions_[i], neutrals_[j]));
+            iPair++;
+        }
+    }
+    */
+
+    iPair = 0;
     forAll(neutrals_, i)
     {
         for (label j = i; j < neutrals_.size(); j++)
@@ -351,6 +375,8 @@ void Foam::diffusivityModel::correct()
 
     const PtrList<volScalarField> &Y(thermo_.composition().Y());
 
+    const volScalarField rhoQc2(thermo_.composition().Qc2() * rho);
+
     scalarField Wpure(species_.size());
     forAll (Wpure, i)
     {
@@ -395,6 +421,7 @@ void Foam::diffusivityModel::correct()
         const scalar pi = p[celli];
         const scalar Ti = T[celli];
         const scalar WbarI = Wbar[celli];
+        const scalar rhoQc2i = rhoQc2[celli];
 
         forAll (species_, i)
         {
@@ -458,11 +485,11 @@ void Foam::diffusivityModel::correct()
         {
             label i = I + 1;
 
-            // muI[i] = nns_[idx1].mu(pi,Ti);
-            muI[i] = SMALL;
+            muI[i] = ccs_[idx1].mu(pi,Ti,rhoQc2i);
+            // muI[i] = SMALL;
 
-            // Dii[i] = nns_[idx1].D(pi,Ti);
-            Dii[i] = SMALL;
+            Dii[i] = ccs_[idx1].D(pi,Ti,rhoQc2i);
+            // Dii[i] = SMALL;
             Dij(i,i) = Dii[i];
             idx1++;
 
@@ -546,6 +573,7 @@ void Foam::diffusivityModel::correct()
             }
         }
 
+        // Mixture average D, mu and k
         if (pure)
         {
             UList<scalar> Dpure(Dij[pureSpecieI], Dij.n());

diffusivityModel/diffusivityModel/diffusivityModel.H

@@ -49,6 +49,7 @@ namespace Foam
 class Neutral;
 class Ion;
 class Stockmayer;
+class Coulomb;
 
 // Forward declaration of friend functions and operators
 class diffusivityModel;
@@ -86,6 +87,9 @@ class diffusivityModel
         //- Stockmayer potential list
         PtrList<Stockmayer> nns_;
 
+        //- Stockmayer potential list
+        PtrList<Coulomb> ccs_;
+
 
     // Private Member Functions