multiphaseEulerFoam: Added phaseSurfaceArrhenius reaction

A modified Arrhenius reaction rate given by:

    k = (A * T^beta * exp(-Ta/T))*a

Where a is the phase surface area per unit volume. The name of the phase is
specified by the user.

Example usage:

    oxidationAtSurface
    {
        type        irreversiblePhaseSurfaceArrhenius;

        reaction    "O2^0 + TiCl4 = TiO2_s + 2Cl2";

        A           4.9e1; // The pre-exponential factor is in units
                           // equal to that in the usual volumetric
                           // reaction rate **divided by length**, as
                           // the Arrhenius expression is taken to give
                           // rate per unit area, not per unit volume
        beta        0.0;
        Ta          8993;

        phase       particles;
    }

This reaction has been applied to the titaniaSynthesisSurface tutorial,
which avoids the need for explicit caching of the surface area density
field.

applications/solvers/multiphase/multiphaseEulerFoam/Allwmake

@@ -9,6 +9,7 @@ wmake $targetType interfacialModels
 wmake $targetType interfacialCompositionModels
 wmake $targetType multiphaseCompressibleMomentumTransportModels
 wmake $targetType multiphaseThermophysicalTransportModels
+wmake $targetType multiphaseReactions
 multiphaseEulerFoam/Allwmake $targetType $*
 wmake $targetType functionObjects
 

applications/solvers/multiphase/multiphaseEulerFoam/multiphaseEulerFoam/Make/options

@@ -18,6 +18,7 @@ EXE_LIBS = \
     -leulerianInterfacialCompositionModels \
     -lmultiphaseMomentumTransportModels \
     -lmultiphaseThermophysicalTransportModels \
+    -lmultiphaseReactions \
     -lthermophysicalTransportModels \
     -lfiniteVolume \
     -lfvOptions \

applications/solvers/multiphase/multiphaseEulerFoam/multiphaseReactions/Make/files

@@ -0,0 +1,3 @@
+phaseSurfaceArrheniusReactionRate/makephaseSurfaceArrheniusReactions.C
+
+LIB = $(FOAM_LIBBIN)/libmultiphaseReactions

applications/solvers/multiphase/multiphaseEulerFoam/multiphaseReactions/Make/options

@@ -0,0 +1,15 @@
+EXE_INC = \
+    -I$(LIB_SRC)/thermophysicalModels/specie/lnInclude \
+    -I$(LIB_SRC)/thermophysicalModels/basic/lnInclude \
+    -I$(LIB_SRC)/thermophysicalModels/reactionThermo/lnInclude \
+    -I$(LIB_SRC)/thermophysicalModels/chemistryModel/lnInclude \
+    -I$(LIB_SRC)/finiteVolume/lnInclude \
+    -I../phaseSystems/lnInclude
+
+LIB_LIBS = \
+    -lspecie \
+    -lfluidThermophysicalModels \
+    -lreactionThermophysicalModels \
+    -lchemistryModel \
+    -lfiniteVolume \
+    -lphaseSystem

applications/solvers/multiphase/multiphaseEulerFoam/multiphaseReactions/phaseSurfaceArrheniusReactionRate/makephaseSurfaceArrheniusReactions.C

@@ -0,0 +1,44 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Copyright (C) 2021 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 "makeReaction.H"
+
+#include "phaseSurfaceArrheniusReactionRate.H"
+
+#include "forCommonGases.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+    forCommonGases
+    (
+        makeGeneralReaction,
+        IrreversibleReaction,
+        phaseSurfaceArrheniusReactionRate
+    )
+}
+
+// ************************************************************************* //

applications/solvers/multiphase/multiphaseEulerFoam/multiphaseReactions/phaseSurfaceArrheniusReactionRate/phaseSurfaceArrheniusReactionRate.H

@@ -0,0 +1,149 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Copyright (C) 2021 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::phaseSurfaceArrheniusReactionRate
+
+Description
+    A modified Arrhenius reaction rate given by:
+
+        k = (A * T^beta * exp(-Ta/T))*a
+
+    Where a is the phase surface area per unit volume. The name of the phase is
+    specified by the user.
+
+SourceFiles
+    phaseSurfaceArrheniusReactionRateI.H
+
+\*---------------------------------------------------------------------------*/
+
+#ifndef phaseSurfaceArrheniusReactionRate_H
+#define phaseSurfaceArrheniusReactionRate_H
+
+#include "ArrheniusReactionRate.H"
+#include "speciesTable.H"
+#include "volFields.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+namespace Foam
+{
+
+// Forward declaration of friend functions and operators
+
+class phaseSurfaceArrheniusReactionRate;
+
+Ostream& operator<<(Ostream&, const phaseSurfaceArrheniusReactionRate&);
+
+/*---------------------------------------------------------------------------*\
+                Class phaseSurfaceArrheniusReactionRate Declaration
+\*---------------------------------------------------------------------------*/
+
+class phaseSurfaceArrheniusReactionRate
+:
+    public ArrheniusReactionRate
+{
+    // Private Data
+
+        //- Name of the phase
+        const word phaseName_;
+
+        //- Reference to the object registry
+        const objectRegistry& ob_;
+
+        //- Surface area per unit volume field
+        mutable tmp<volScalarField> tA_;
+
+
+public:
+
+    // Constructors
+
+        //- Construct from dictionary
+        inline phaseSurfaceArrheniusReactionRate
+        (
+            const speciesTable& species,
+            const objectRegistry& ob,
+            const dictionary& dict
+        );
+
+
+    // Member Functions
+
+        //- Return the type name
+        static word type()
+        {
+            return "phaseSurfaceArrhenius";
+        }
+
+        //- Pre-evaluation hook
+        inline void preEvaluate() const;
+
+        //- Post-evaluation hook
+        inline void postEvaluate() const;
+
+        //- Evaluate the rate
+        inline scalar operator()
+        (
+            const scalar p,
+            const scalar T,
+            const scalarField& c,
+            const label li
+        ) const;
+
+        //- Evaluate the derivative
+        inline scalar ddT
+        (
+            const scalar p,
+            const scalar T,
+            const scalarField& c,
+            const label li
+        ) const;
+
+        //- Write to stream
+        inline void write(Ostream& os) const;
+
+
+    // Ostream Operator
+
+        inline friend Ostream& operator<<
+        (
+            Ostream&,
+            const phaseSurfaceArrheniusReactionRate&
+        );
+};
+
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+} // End namespace Foam
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#include "phaseSurfaceArrheniusReactionRateI.H"
+
+// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
+
+#endif
+
+// ************************************************************************* //

applications/solvers/multiphase/multiphaseEulerFoam/multiphaseReactions/phaseSurfaceArrheniusReactionRate/phaseSurfaceArrheniusReactionRateI.H

@@ -0,0 +1,110 @@
+/*---------------------------------------------------------------------------*\
+  =========                 |
+  \\      /  F ield         | OpenFOAM: The Open Source CFD Toolbox
+   \\    /   O peration     | Website:  https://openfoam.org
+    \\  /    A nd           | Copyright (C) 2021 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 "phaseSurfaceArrheniusReactionRate.H"
+#include "phaseSystem.H"
+#include "diameterModel.H"
+
+// * * * * * * * * * * * * * * * * Constructors  * * * * * * * * * * * * * * //
+
+inline Foam::phaseSurfaceArrheniusReactionRate::
+phaseSurfaceArrheniusReactionRate
+(
+    const speciesTable& species,
+    const objectRegistry& ob,
+    const dictionary& dict
+)
+:
+    ArrheniusReactionRate(species, dict),
+    phaseName_(dict.lookup("phase")),
+    ob_(ob),
+    tA_(nullptr)
+{}
+
+
+// * * * * * * * * * * * * * * * Member Functions  * * * * * * * * * * * * * //
+
+inline void Foam::phaseSurfaceArrheniusReactionRate::preEvaluate() const
+{
+    ArrheniusReactionRate::preEvaluate();
+
+    const phaseModel& phase =
+        ob_.lookupObject<phaseModel>(IOobject::groupName("alpha", phaseName_));
+
+    tA_ = phase.dPtr()->a();
+}
+
+
+inline void Foam::phaseSurfaceArrheniusReactionRate::postEvaluate() const
+{
+    ArrheniusReactionRate::postEvaluate();
+
+    tA_.clear();
+}
+
+
+inline Foam::scalar Foam::phaseSurfaceArrheniusReactionRate::operator()
+(
+    const scalar p,
+    const scalar T,
+    const scalarField& c,
+    const label li
+) const
+{
+    return ArrheniusReactionRate::operator()(p, T, c, li)*tA_()[li];
+}
+
+
+inline Foam::scalar Foam::phaseSurfaceArrheniusReactionRate::ddT
+(
+    const scalar p,
+    const scalar T,
+    const scalarField& c,
+    const label li
+) const
+{
+    return ArrheniusReactionRate::ddT(p, T, c, li)*tA_()[li];
+}
+
+
+inline void Foam::phaseSurfaceArrheniusReactionRate::write(Ostream& os) const
+{
+    ArrheniusReactionRate::write(os);
+    writeEntry(os, "phase", phaseName_);
+}
+
+
+inline Foam::Ostream& Foam::operator<<
+(
+    Ostream& os,
+    const phaseSurfaceArrheniusReactionRate& arr
+)
+{
+    arr.write(os);
+    return os;
+}
+
+
+// ************************************************************************* //

tutorials/multiphase/multiphaseEulerFoam/laminar/titaniaSynthesis/0/T.particles

@@ -36,10 +36,9 @@ boundaryField
     wall
     {
         type            fixedProfile;
-        profile         table;
+        profile
-
-        profileCoeffs
         {
+            type                tableFile;
             format              csv;        // Input format
             nHeaderLine         0;          // Number of header lines
             refColumn           0;          // Reference column index

tutorials/multiphase/multiphaseEulerFoam/laminar/titaniaSynthesis/0/T.vapor

@@ -36,10 +36,9 @@ boundaryField
     wall
     {
         type            fixedProfile;
-        profile         table;
+        profile
-
-        profileCoeffs
         {
+            type                tableFile;
             format              csv;        // Input format
             nHeaderLine         0;          // Number of header lines
             refColumn           0;          // Reference column index

tutorials/multiphase/multiphaseEulerFoam/laminar/titaniaSynthesisSurface/0/T.particles

@@ -36,10 +36,9 @@ boundaryField
     wall
     {
         type            fixedProfile;
-        profile         table;
+        profile
-
-        profileCoeffs
         {
+            type                tableFile;
             format              csv;        // Input format
             nHeaderLine         0;          // Number of header lines
             refColumn           0;          // Reference column index

tutorials/multiphase/multiphaseEulerFoam/laminar/titaniaSynthesisSurface/0/T.vapor

@@ -36,10 +36,9 @@ boundaryField
     wall
     {
         type            fixedProfile;
-        profile         table;
+        profile
-
-        profileCoeffs
         {
+            type                tableFile;
             format              csv;        // Input format
             nHeaderLine         0;          // Number of header lines
             refColumn           0;          // Reference column index

tutorials/multiphase/multiphaseEulerFoam/laminar/titaniaSynthesisSurface/constant/phaseProperties

@@ -78,8 +78,6 @@ particles
             f28{dSph 7.873E-06; value 0.0; kappa 1.5E+10; Df 1.8; alphaC 1;}
             f29{dSph 1.136E-05; value 0.0; kappa 1.5E+10; Df 1.8; alphaC 1;}
         );
-
-        storeA              on;
     }
 
     Sct             1.0;

tutorials/multiphase/multiphaseEulerFoam/laminar/titaniaSynthesisSurface/constant/reactions.vapor

@@ -40,7 +40,7 @@ reactions
 
     oxidationAtSurface
     {
-        type        irreversibleSurfaceArrhenius;
+        type        irreversiblePhaseSurfaceArrhenius;
 
         reaction    "O2^0 + TiCl4 = TiO2_s + 2Cl2";
 
@@ -48,7 +48,7 @@ reactions
         beta        0.0;
         Ta          8993;
 
-        a           a.particles;
+        phase       particles;
     }
 }