NonEquilibriumReversibleReaction.H

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License
    This file is part of OpenFOAM.
 
    OpenFOAM is free software: you can redistribute it and/or modify it
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    the Free Software Foundation, either version 3 of the License, or
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    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::NonEquilibriumReversibleReaction
 
Description
    Extension of Reaction to handle non-equilibrium reversible reactions
 
SourceFiles
    NonEquilibriumReversibleReaction.C
 
\*---------------------------------------------------------------------------*/
 
#ifndef NonEquilibriumReversibleReaction_H
#define NonEquilibriumReversibleReaction_H
 
#include "Reaction.H"
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
namespace Foam
{
 
/*---------------------------------------------------------------------------*\
              Class NonEquilibriumReversibleReaction Declaration
\*---------------------------------------------------------------------------*/
 
template<class ThermoType, class ReactionRate>
class NonEquilibriumReversibleReaction
:
    public Reaction<ThermoType>
{
    // Private Data
 
        ReactionRate fk_;
        ReactionRate rk_;
 
 
public:
 
    //- Runtime type information
    TypeName("nonEquilibriumReversible");
 
 
    // Constructors
 
        //- Construct from components
        NonEquilibriumReversibleReaction
        (
            const Reaction<ThermoType>& reaction,
            const ReactionRate& forwardReactionRate,
            const ReactionRate& reverseReactionRate
        );
 
        //- Construct as copy given new speciesTable
        NonEquilibriumReversibleReaction
        (
            const NonEquilibriumReversibleReaction
            <
                ThermoType,
                ReactionRate
            >&,
            const speciesTable& species
        );
 
        //- Construct from dictionary
        NonEquilibriumReversibleReaction
        (
            const speciesTable& species,
            const PtrList<ThermoType>& speciesThermo,
            const dictionary& dict
        );
 
        //- Construct from objectRegistry and dictionary
        NonEquilibriumReversibleReaction
        (
            const speciesTable& species,
            const PtrList<ThermoType>& speciesThermo,
            const objectRegistry& ob,
            const dictionary& dict
        );
 
        //- Construct and return a clone
        virtual autoPtr<Reaction<ThermoType>> clone() const
        {
            return autoPtr<Reaction<ThermoType>>
            (
                new NonEquilibriumReversibleReaction
                <
                    ThermoType,
                    ReactionRate
                >(*this)
            );
        }
 
        //- Construct and return a clone with new speciesTable
        virtual autoPtr<Reaction<ThermoType>> clone
        (
            const speciesTable& species
        ) const
        {
            return autoPtr<Reaction<ThermoType>>
            (
                new NonEquilibriumReversibleReaction
                <
                    ThermoType,
                    ReactionRate
                >
                (
                    *this,
                    species
                )
            );
        }
 
 
    //- Destructor
    virtual ~NonEquilibriumReversibleReaction()
    {}
 
 
    // Member Functions
 
        // Hooks
 
            //- Pre-evaluation hook
            virtual void preEvaluate() const;
 
            //- Post-evaluation hook
            virtual void postEvaluate() const;
 
 
        // NonEquilibriumReversibleReaction rate coefficients
 
            //- Forward rate constant
            virtual scalar kf
            (
                const scalar p,
                const scalar T,
                const scalarField& c,
                const label li
            ) const;
 
            //- Reverse rate constant from the given forward rate constant
            virtual scalar kr
            (
                const scalar kfwd,
                const scalar p,
                const scalar T,
                const scalarField& c,
                const label li
            ) const;
 
            //- Reverse rate constant.
            //  Note this evaluates the forward rate constant and divides by the
            //  equilibrium constant
            virtual scalar kr
            (
                const scalar p,
                const scalar T,
                const scalarField& c,
                const label li
            ) const;
 
 
        // ReversibleReaction Jacobian functions
 
            //- Temperature derivative of forward rate
            virtual scalar dkfdT
            (
                const scalar p,
                const scalar T,
                const scalarField& c,
                const label li
            ) const;
 
            //- Temperature derivative of backward rate
            virtual scalar dkrdT
            (
                const scalar p,
                const scalar T,
                const scalarField& c,
                const label li,
                const scalar dkfdT,
                const scalar kr
            ) const;
 
            //- Does this reaction have concentration-dependent rate constants?
            virtual bool hasDkdc() const;
 
            //- Concentration derivative of forward rate
            void dkfdc
            (
                const scalar p,
                const scalar T,
                const scalarField& c,
                const label li,
                scalarField& dkfdc
            ) const;
 
            //- Concentration derivative of reverse rate
            void dkrdc
            (
                const scalar p,
                const scalar T,
                const scalarField& c,
                const label li,
                const scalarField& dkfdc,
                const scalar kr,
                scalarField& dkrdc
            ) const;
 
 
        //- Write
        virtual void write(Ostream&) const;
 
 
    // Member Operators
 
        //- Disallow default bitwise assignment
        void operator=
        (
            const NonEquilibriumReversibleReaction
            <
                ThermoType,
                ReactionRate
            >&
        ) = delete;
};
 
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
} // End namespace Foam
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
#ifdef NoRepository
    #include "NonEquilibriumReversibleReaction.C"
#endif
 
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
 
#endif
 
// ************************************************************************* //