ReversibleReaction.H

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License
    This file is part of OpenFOAM.

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Class
    Foam::ReversibleReaction

Description
    Simple extension of Reaction to handle reversible reactions using
    equilibrium thermodynamics.

SourceFiles
    ReversibleReaction.C

\*---------------------------------------------------------------------------*/

#ifndef ReversibleReaction_H
#define ReversibleReaction_H

#include "Reaction.H"

// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

namespace Foam
{

/*---------------------------------------------------------------------------*\
                     Class ReversibleReaction Declaration
\*---------------------------------------------------------------------------*/

template<class ReactionThermo, class ReactionRate>
class ReversibleReaction
:
    public Reaction<ReactionThermo>
{
    // Private Data

        ReactionRate k_;


public:

    //- Runtime type information
    TypeName("reversible");


    // Constructors

        //- Construct from components
        ReversibleReaction
        (
            const Reaction<ReactionThermo>& reaction,
            const ReactionRate& k
        );

        //- Construct as copy given new speciesTable
        ReversibleReaction
        (
            const ReversibleReaction<ReactionThermo, ReactionRate>&,
            const speciesTable& species
        );

        //- Construct from dictionary
        ReversibleReaction
        (
            const speciesTable& species,
            const HashPtrTable<ReactionThermo>& thermoDatabase,
            const dictionary& dict
        );

        //- Construct from objectRegistry and dictionary
        ReversibleReaction
        (
            const speciesTable& species,
            const HashPtrTable<ReactionThermo>& thermoDatabase,
            const objectRegistry& ob,
            const dictionary& dict
        );

        //- Construct and return a clone
        virtual autoPtr<Reaction<ReactionThermo>> clone() const
        {
            return autoPtr<Reaction<ReactionThermo>>
            (
                new ReversibleReaction<ReactionThermo, ReactionRate>(*this)
            );
        }

        //- Construct and return a clone with new speciesTable
        virtual autoPtr<Reaction<ReactionThermo>> clone
        (
            const speciesTable& species
        ) const
        {
            return autoPtr<Reaction<ReactionThermo>>
            (
                new ReversibleReaction<ReactionThermo, ReactionRate>
                (
                    *this,
                    species
                )
            );
        }


    //- Destructor
    virtual ~ReversibleReaction()
    {}


    // Member Functions

        // Hooks

            //- Pre-evaluation hook
            virtual void preEvaluate() const;

            //- Post-evaluation hook
            virtual void postEvaluate() const;


        // ReversibleReaction 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 formard 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;

            //- Third-body efficiencies (beta = 1-alpha)
            //  non-empty only for third-body reactions
            //  with enhanced molecularity (alpha != 1)
            virtual const List<Tuple2<label, scalar>>& beta() const;

            //- Species concentration derivative of the pressure dependent term
            //  By default this value is 1 as it multiplies the third-body term
            virtual void dcidc
            (
                const scalar p,
                const scalar T,
                const scalarField& c,
                const label li,
                scalarField& dcidc
            ) const;

            //- Temperature derivative of the pressure dependent term
            //  By default this value is 0 since ddT of molecularity is approx.0
            virtual scalar dcidT
            (
                const scalar p,
                const scalar T,
                const scalarField& c,
                const label li
            ) const;


        //- Write
        virtual void write(Ostream&) const;


    // Member Operators

        //- Disallow default bitwise assignment
        void operator=
        (
            const ReversibleReaction<ReactionThermo, ReactionRate>&
        ) = delete;
};


// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

} // End namespace Foam

// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

#ifdef NoRepository
    #include "ReversibleReaction.C"
#endif

// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

#endif

// ************************************************************************* //