Simple extension of ReactionThermo to handle reaction kinetics in addition to the equilibrium thermodynamics already handled. More...

Inheritance diagram for Reaction< ReactionThermo >:

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Collaboration diagram for Reaction< ReactionThermo >:

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Public Member Functions
	TypeName ("Reaction")
	Runtime type information. More...

	declareRunTimeSelectionTable (autoPtr, Reaction, dictionary,(const speciesTable &species, const HashPtrTable< ReactionThermo > &thermoDatabase, const dictionary &dict),(species, thermoDatabase, dict))

	declareRunTimeSelectionTable (autoPtr, Reaction, objectRegistry,(const speciesTable &species, const HashPtrTable< ReactionThermo > &thermoDatabase, const objectRegistry &ob, const dictionary &dict),(species, thermoDatabase, ob, dict))

	Reaction (const speciesTable &species, const List< specieCoeffs > &lhs, const List< specieCoeffs > &rhs, const HashPtrTable< ReactionThermo > &thermoDatabase)
	Construct from components. More...

	Reaction (const Reaction< ReactionThermo > &, const speciesTable &species)
	Construct as copy given new speciesTable. More...

	Reaction (const speciesTable &species, const HashPtrTable< ReactionThermo > &thermoDatabase, const dictionary &dict)
	Construct from dictionary. More...

virtual autoPtr< Reaction< ReactionThermo > >	clone () const =0
	Construct and return a clone. More...

virtual autoPtr< Reaction< ReactionThermo > >	clone (const speciesTable &species) const =0
	Construct and return a clone with new speciesTable. More...

virtual	~Reaction ()
	Destructor. More...

scalar	Tlow () const
	Return the lower temperature limit for the reaction. More...

scalar	Thigh () const
	Return the upper temperature limit for the reaction. More...

virtual void	preEvaluate () const =0
	Pre-evaluation hook. More...

virtual void	postEvaluate () const =0
	Post-evaluation hook. More...

void	omega (const scalar p, const scalar T, const scalarField &c, const label li, scalarField &dcdt) const
	Net reaction rate for individual species. More...

scalar	omega (const scalar p, const scalar T, const scalarField &c, const label li, scalar &omegaf, scalar &omegar) const
	Net reaction rate. More...

virtual scalar	kf (const scalar p, const scalar T, const scalarField &c, const label li) const =0
	Forward rate constant. More...

virtual scalar	kr (const scalar kfwd, const scalar p, const scalar T, const scalarField &c, const label li) const =0
	Reverse rate constant from the given forward rate constant. More...

virtual scalar	kr (const scalar p, const scalar T, const scalarField &c, const label li) const =0
	Reverse rate constant. More...

void	dwdc (const scalar p, const scalar T, const scalarField &c, const label li, scalarSquareMatrix &J, scalarField &dcdt, scalar &omegaI, scalar &kfwd, scalar &kbwd, const bool reduced, const List< label > &c2s) const
	Derivative of the net reaction rate for each species involved. More...

void	dwdT (const scalar p, const scalar T, const scalarField &c, const label li, const scalar omegaI, const scalar kfwd, const scalar kbwd, scalarSquareMatrix &J, const bool reduced, const List< label > &c2s, const label indexT) const
	Derivative of the net reaction rate for each species involved. More...

virtual scalar	dkfdT (const scalar p, const scalar T, const scalarField &c, const label li) const =0
	Temperature derivative of forward rate. More...

virtual scalar	dkrdT (const scalar p, const scalar T, const scalarField &c, const label li, const scalar dkfdT, const scalar kr) const =0
	Temperature derivative of reverse rate. More...

virtual const List< Tuple2< label, scalar > > &	beta () const =0
	Third-body efficiencies (beta = 1-alpha) More...

virtual void	dcidc (const scalar p, const scalar T, const scalarField &c, const label li, scalarField &dcidc) const =0
	Species concentration derivative of the pressure dependent term. More...

virtual scalar	dcidT (const scalar p, const scalar T, const scalarField &c, const label li) const =0
	Temperature derivative of the pressure dependent term. More...

virtual void	write (Ostream &) const
	Write. More...

void	operator= (const Reaction< ReactionThermo > &)=delete
	Disallow default bitwise assignment. More...

Public Member Functions inherited from reaction
	reaction (const speciesTable &species, const List< specieCoeffs > &lhs, const List< specieCoeffs > &rhs)
	Construct from components. More...

	reaction (const reaction &, const speciesTable &species)
	Construct as copy given new speciesTable. More...

	reaction (const speciesTable &species, const dictionary &dict)
	Construct from dictionary. More...

	~reaction ()
	Destructor. More...

const word &	name () const
	Return the name of the reaction. More...

const List< specieCoeffs > &	lhs () const
	Return the components of the left hand side. More...

const List< specieCoeffs > &	rhs () const
	Return the components of the right hand side. More...

const speciesTable &	species () const
	Return the specie list. More...

void	write (Ostream &) const
	Write. More...

void	operator= (const reaction &)=delete
	Disallow default bitwise assignment. More...

Static Public Member Functions
static autoPtr< Reaction< ReactionThermo > >	New (const speciesTable &species, const HashPtrTable< ReactionThermo > &thermoDatabase, const dictionary &dict)
	Return a pointer to new patchField created on freestore. More...

static autoPtr< Reaction< ReactionThermo > >	New (const speciesTable &species, const HashPtrTable< ReactionThermo > &thermoDatabase, const objectRegistry &ob, const dictionary &dict)
	Return a pointer to new patchField created on freestore. More...

static autoPtr< Reaction< ReactionThermo > >	New (const speciesTable &species, const PtrList< ReactionThermo > &speciesThermo, const dictionary &dict)
	Return a pointer to new patchField created on freestore from dict. More...

Static Public Attributes
static scalar	TlowDefault
	Default temperature limits of applicability of reaction rates. More...

static scalar	ThighDefault

Static Public Attributes inherited from reaction
static label	nUnNamedReactions
	Number of un-named reactions. More...

Friends
Ostream &	operator (Ostream &, const Reaction< ReactionThermo > &)

Detailed Description

template<class ReactionThermo>
class Foam::Reaction< ReactionThermo >

Simple extension of ReactionThermo to handle reaction kinetics in addition to the equilibrium thermodynamics already handled.

Source files

Definition at line 55 of file Reaction.H.

Constructor & Destructor Documentation

◆ Reaction() [1/3]

Reaction	(	const speciesTable &	species,
		const List< specieCoeffs > &	lhs,
		const List< specieCoeffs > &	rhs,
		const HashPtrTable< ReactionThermo > &	thermoDatabase
	)

Construct from components.

Definition at line 95 of file Reaction.C.

Referenced by Reaction< ReactionThermo >::Reaction().

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◆ Reaction() [2/3]

Reaction	(	const Reaction< ReactionThermo > &	r,
		const speciesTable &	species
	)

Construct as copy given new speciesTable.

Definition at line 113 of file Reaction.C.

References Reaction< ReactionThermo >::Reaction().

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◆ Reaction() [3/3]

Reaction	(	const speciesTable &	species,
		const HashPtrTable< ReactionThermo > &	thermoDatabase,
		const dictionary &	dict
	)

Construct from dictionary.

Definition at line 127 of file Reaction.C.

References Reaction< ReactionThermo >::New().

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◆ ~Reaction()

virtual ~Reaction ( )

inlinevirtual

Member Function Documentation

◆ TypeName()

TypeName ( "Reaction< ReactionThermo >" )

Runtime type information.

◆ declareRunTimeSelectionTable() [1/2]

declareRunTimeSelectionTable	(	autoPtr	,
		Reaction< ReactionThermo >	,
		dictionary	,
		(const speciesTable &species, const HashPtrTable< ReactionThermo > &thermoDatabase, const dictionary &dict)	,
		(species, thermoDatabase, dict)
	)

◆ declareRunTimeSelectionTable() [2/2]

declareRunTimeSelectionTable	(	autoPtr	,
		Reaction< ReactionThermo >	,
		objectRegistry	,
		(const speciesTable &species, const HashPtrTable< ReactionThermo > &thermoDatabase, const objectRegistry &ob, const dictionary &dict)	,
		(species, thermoDatabase, ob, dict)
	)

◆ clone() [1/2]

virtual autoPtr<Reaction<ReactionThermo> > clone ( ) const

pure virtual

Construct and return a clone.

Implemented in NonEquilibriumReversibleReaction< ReactionThermo, ReactionRate >, ReversibleReaction< ReactionThermo, ReactionRate >, IrreversibleReaction< ReactionThermo, ReactionRate >, and ReactionProxy< ReactionThermo >.

◆ clone() [2/2]

virtual autoPtr<Reaction<ReactionThermo> > clone ( const speciesTable & species ) const

pure virtual

Construct and return a clone with new speciesTable.

Implemented in NonEquilibriumReversibleReaction< ReactionThermo, ReactionRate >, ReversibleReaction< ReactionThermo, ReactionRate >, IrreversibleReaction< ReactionThermo, ReactionRate >, and ReactionProxy< ReactionThermo >.

◆ New() [1/3]

Foam::autoPtr< Foam::Reaction< ReactionThermo > > New	(	const speciesTable &	species,
		const HashPtrTable< ReactionThermo > &	thermoDatabase,
		const dictionary &	dict
	)

static

Return a pointer to new patchField created on freestore.

from dictionary

Definition at line 147 of file Reaction.C.

References dict, Foam::exit(), Foam::FatalError, FatalErrorInFunction, dictionary::lookup(), Foam::nl, and string::removeTrailing().

Referenced by Reaction< ReactionThermo >::New(), and Reaction< ReactionThermo >::Reaction().

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◆ New() [2/3]

Foam::autoPtr< Foam::Reaction< ReactionThermo > > New	(	const speciesTable &	species,
		const HashPtrTable< ReactionThermo > &	thermoDatabase,
		const objectRegistry &	ob,
		const dictionary &	dict
	)

static

Return a pointer to new patchField created on freestore.

from objectRegistry and dictionary

Definition at line 190 of file Reaction.C.

References dict, Foam::exit(), Foam::FatalError, FatalErrorInFunction, dictionary::lookup(), Foam::compressible::New(), Reaction< ReactionThermo >::New(), Foam::nl, and string::removeTrailing().

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◆ New() [3/3]

Foam::autoPtr< Foam::Reaction< ReactionThermo > > New	(	const speciesTable &	species,
		const PtrList< ReactionThermo > &	speciesThermo,
		const dictionary &	dict
	)

static

Return a pointer to new patchField created on freestore from dict.

This is used to construct a single reaction given a speciesThermo list from which a temporary thermoDatabase is created.

Definition at line 259 of file Reaction.C.

References Foam::clone(), forAll, HashTable< T *, Key, Hash >::insert(), Foam::name(), and Foam::compressible::New().

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◆ Tlow()

Foam::scalar Tlow ( ) const

inline

Return the lower temperature limit for the reaction.

Definition at line 31 of file ReactionI.H.

Referenced by Reaction< ReactionThermo >::~Reaction().

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◆ Thigh()

Foam::scalar Thigh ( ) const

inline

Return the upper temperature limit for the reaction.

Definition at line 38 of file ReactionI.H.

References Ostream::write().

Referenced by Reaction< ReactionThermo >::~Reaction().

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◆ preEvaluate()

virtual void preEvaluate ( ) const

pure virtual

Pre-evaluation hook.

Implemented in NonEquilibriumReversibleReaction< ReactionThermo, ReactionRate >, ReversibleReaction< ReactionThermo, ReactionRate >, IrreversibleReaction< ReactionThermo, ReactionRate >, and ReactionProxy< ReactionThermo >.

Referenced by Reaction< ReactionThermo >::~Reaction().

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◆ postEvaluate()

virtual void postEvaluate ( ) const

pure virtual

Post-evaluation hook.

Implemented in NonEquilibriumReversibleReaction< ReactionThermo, ReactionRate >, ReversibleReaction< ReactionThermo, ReactionRate >, IrreversibleReaction< ReactionThermo, ReactionRate >, and ReactionProxy< ReactionThermo >.

Referenced by Reaction< ReactionThermo >::~Reaction().

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◆ omega() [1/2]

void omega	(	const scalar	p,
		const scalar	T,
		const scalarField &	c,
		const label	li,
		scalarField &	dcdt
	)		const

Net reaction rate for individual species.

Definition at line 290 of file Reaction.C.

References forAll.

Referenced by standardChemistryModel< ThermoType >::calculateRR(), TDACChemistryModel< ThermoType >::omega(), standardChemistryModel< ThermoType >::omega(), EFA< ThermoType >::reduceMechanism(), DRG< ThermoType >::reduceMechanism(), PFA< ThermoType >::reduceMechanism(), DAC< ThermoType >::reduceMechanism(), DRGEP< ThermoType >::reduceMechanism(), standardChemistryModel< ThermoType >::tc(), Reaction< ReactionThermo >::write(), and Reaction< ReactionThermo >::~Reaction().

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◆ omega() [2/2]

Foam::scalar omega	(	const scalar	p,
		const scalar	T,
		const scalarField &	c,
		const label	li,
		scalar &	omegaf,
		scalar &	omegar
	)		const

Net reaction rate.

Definition at line 319 of file Reaction.C.

References Reaction< ReactionThermo >::dwdc(), forAll, Foam::max(), Foam::min(), and Foam::pow().

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◆ kf()

virtual scalar kf	(	const scalar	p,
		const scalar	T,
		const scalarField &	c,
		const label	li
	)		const

pure virtual

Forward rate constant.

Implemented in NonEquilibriumReversibleReaction< ReactionThermo, ReactionRate >, ReversibleReaction< ReactionThermo, ReactionRate >, IrreversibleReaction< ReactionThermo, ReactionRate >, and ReactionProxy< ReactionThermo >.

Referenced by Reaction< ReactionThermo >::~Reaction().

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◆ kr() [1/2]

virtual scalar kr	(	const scalar	kfwd,
		const scalar	p,
		const scalar	T,
		const scalarField &	c,
		const label	li
	)		const

pure virtual

Reverse rate constant from the given forward rate constant.

Implemented in NonEquilibriumReversibleReaction< ReactionThermo, ReactionRate >, IrreversibleReaction< ReactionThermo, ReactionRate >, ReversibleReaction< ReactionThermo, ReactionRate >, and ReactionProxy< ReactionThermo >.

Referenced by Reaction< ReactionThermo >::~Reaction().

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◆ kr() [2/2]

virtual scalar kr	(	const scalar	p,
		const scalar	T,
		const scalarField &	c,
		const label	li
	)		const

pure virtual

Reverse rate constant.

Implemented in NonEquilibriumReversibleReaction< ReactionThermo, ReactionRate >, ReversibleReaction< ReactionThermo, ReactionRate >, IrreversibleReaction< ReactionThermo, ReactionRate >, and ReactionProxy< ReactionThermo >.

◆ dwdc()

void dwdc	(	const scalar	p,
		const scalar	T,
		const scalarField &	c,
		const label	li,
		scalarSquareMatrix &	J,
		scalarField &	dcdt,
		scalar &	omegaI,
		scalar &	kfwd,
		scalar &	kbwd,
		const bool	reduced,
		const List< label > &	c2s
	)		const

Derivative of the net reaction rate for each species involved.

w.r.t. the species concentration

Definition at line 352 of file Reaction.C.

References Reaction< ReactionThermo >::dwdT(), UList< T >::first(), forAll, Foam::max(), Foam::notNull(), Foam::pow(), and List< T >::size().

Referenced by TDACChemistryModel< ThermoType >::jacobian(), standardChemistryModel< ThermoType >::jacobian(), Reaction< ReactionThermo >::omega(), and Reaction< ReactionThermo >::~Reaction().

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◆ dwdT()

void dwdT	(	const scalar	p,
		const scalar	T,
		const scalarField &	c,
		const label	li,
		const scalar	omegaI,
		const scalar	kfwd,
		const scalar	kbwd,
		scalarSquareMatrix &	J,
		const bool	reduced,
		const List< label > &	c2s,
		const label	indexT
	)		const