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...

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

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	ddot (const scalar p, const scalar T, const scalarField &c, const label li, scalarField &d) const
	Forward reaction rate. More...

void	fdot (const scalar p, const scalar T, const scalarField &c, const label li, scalarField &f) const
	Backward reaction rate. 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 &pf, scalar &cf, label &lRef, scalar &pr, scalar &cr, label &rRef) 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...

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 label	nUnNamedReactions
	Number of un-named reactions. More...

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

static scalar	ThighDefault

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 56 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 93 of file Reaction.C.

Referenced by Reaction< ThermoType >::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 114 of file Reaction.C.

◆ Reaction() [3/3]

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

Construct from dictionary.

Definition at line 131 of file Reaction.C.

◆ ~Reaction()

virtual ~Reaction ( )

inlinevirtual

Destructor.

Definition at line 213 of file Reaction.H.

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 159 of file Reaction.C.

Referenced by Reaction< ThermoType >::New(), and Reaction< ThermoType >::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 202 of file Reaction.C.

◆ 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 271 of file Reaction.C.

◆ name()

const word & name ( ) const

inline

Return the name of the reaction.

Definition at line 36 of file ReactionI.H.

Referenced by ReactionList< Foam::sutherlandTransport >::write(), and Reaction< ThermoType >::~Reaction().

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◆ Tlow()

scalar Tlow ( ) const

inline

Return the lower temperature limit for the reaction.

Definition at line 43 of file ReactionI.H.

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

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◆ Thigh()

scalar Thigh ( ) const

inline

Return the upper temperature limit for the reaction.

Definition at line 50 of file ReactionI.H.

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

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◆ lhs()

const List< specieCoeffs > & lhs ( ) const

inline

Return the components of the left hand side.

Definition at line 57 of file ReactionI.H.

Referenced by singleStepCombustion< ReactionThermo, ThermoType >::calculateqFuel(), StandardChemistryModel< CompType, ThermoType >::calculateRR(), singleStepCombustion< ReactionThermo, ThermoType >::fresCorrect(), TDACChemistryModel< CompType, ThermoType >::omega(), EFA< CompType, ThermoType >::reduceMechanism(), DRG< CompType, ThermoType >::reduceMechanism(), PFA< CompType, ThermoType >::reduceMechanism(), DAC< CompType, ThermoType >::reduceMechanism(), DRGEP< CompType, ThermoType >::reduceMechanism(), EulerImplicit< ChemistryModel >::updateRRInReactionI(), and Reaction< ThermoType >::~Reaction().

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◆ rhs()

const List< specieCoeffs > & rhs ( ) const

inline

Return the components of the right hand side.

Definition at line 64 of file ReactionI.H.

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◆ species()

const Foam::speciesTable & species ( ) const

Return the specie list.

Definition at line 715 of file Reaction.C.

Referenced by IrreversibleReaction< ReactionThermo, ReactionRate >::clone(), ReversibleReaction< ReactionThermo, ReactionRate >::clone(), NonEquilibriumReversibleReaction< ReactionThermo, ReactionRate >::clone(), and Reaction< ThermoType >::~Reaction().

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◆ ddot()

void ddot	(	const scalar	p,
		const scalar	T,
		const scalarField &	c,
		const label	li,
		scalarField &	d
	)		const

Forward reaction rate.

Definition at line 308 of file Reaction.C.

Referenced by Reaction< ThermoType >::write(), and Reaction< ThermoType >::~Reaction().

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◆ fdot()

void fdot	(	const scalar	p,
		const scalar	T,
		const scalarField &	c,
		const label	li,
		scalarField &	f
	)		const

Backward reaction rate.

Definition at line 321 of file Reaction.C.

Referenced by Reaction< ThermoType >::ddot(), and Reaction< ThermoType >::~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 334 of file Reaction.C.

Referenced by StandardChemistryModel< CompType, ThermoType >::calculateRR(), Reaction< ThermoType >::fdot(), StandardChemistryModel< CompType, ThermoType >::omega(), TDACChemistryModel< CompType, ThermoType >::omega(), Reaction< ThermoType >::omega(), StandardChemistryModel< CompType, ThermoType >::omegaI(), StandardChemistryModel< CompType, ThermoType >::tc(), and Reaction< ThermoType >::~Reaction().

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◆ omega() [2/2]

Foam::scalar omega	(	const scalar	p,
		const scalar	T,
		const scalarField &	c,
		const label	li,
		scalar &	pf,
		scalar &	cf,
		label &	lRef,
		scalar &	pr,
		scalar &	cr,
		label &	rRef
	)		const

Net reaction rate.

Definition at line 367 of file Reaction.C.

◆ 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 TDACChemistryModel< CompType, ThermoType >::omega(), and Reaction< ThermoType >::~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 TDACChemistryModel< CompType, ThermoType >::omega(), and Reaction< ThermoType >::~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 482 of file Reaction.C.

Referenced by TDACChemistryModel< CompType, ThermoType >::jacobian(), StandardChemistryModel< CompType, ThermoType >::jacobian(), Reaction< ThermoType >::omega(), and Reaction< ThermoType >::~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