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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Classes
struct	specieCoeffs
	Class to hold the specie index and its coefficients in the. More...

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))

	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...

void	setLRhs (Istream &, const speciesTable &, List< specieCoeffs > &lhs, List< specieCoeffs > &rhs)
	Construct the left- and right-hand-side reaction coefficients. 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, scalarField &d) const
	Forward reaction rate. More...

void	fdot (const scalar p, const scalar T, const scalarField &c, scalarField &f) const
	Backward reaction rate. More...

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

scalar	omega (const scalar p, const scalar T, const scalarField &c, 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 =0
	Forward rate constant. More...

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

void	dwdc (const scalar p, const scalar T, const scalarField &c, 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 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 =0
	Temperature derivative of forward rate. More...

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

virtual void	write (Ostream &) const
	Write. 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 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

Protected Member Functions
void	reactionStrLeft (OStringStream &reaction) const
	Return string representation of the left of the reaction. More...

void	reactionStrRight (OStringStream &reaction) const
	Return string representation of the right of the reaction. 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 159 of file Reaction.C.

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

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◆ Reaction() [2/3]

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

Construct as copy given new speciesTable.

Definition at line 180 of file Reaction.C.

References Reaction< ReactionThermo >::specieCoeffs::specieCoeffs().

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◆ Reaction() [3/3]

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

Construct from dictionary.

Definition at line 335 of file Reaction.C.

References dictionary::lookup(), and Reaction< ReactionThermo >::New().

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◆ ~Reaction()

virtual ~Reaction ( )

inlinevirtual

Destructor.

Definition at line 240 of file Reaction.H.

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Member Function Documentation

◆ reactionStrLeft()

void reactionStrLeft ( OStringStream & reaction ) const

protected

Return string representation of the left of the reaction.

Definition at line 44 of file Reaction.C.

References Foam::mag(), and Reaction< ReactionThermo >::reactionStrRight().

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◆ reactionStrRight()

void reactionStrRight ( OStringStream & reaction ) const

protected

Return string representation of the right of the reaction.

Definition at line 69 of file Reaction.C.

References Foam::mag(), Reaction< ReactionThermo >::Reaction(), OStringStream::str(), and W().

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

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◆ TypeName()

TypeName ( "Reaction< ReactionThermo >" )

Runtime type information.

◆ declareRunTimeSelectionTable()

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

◆ clone() [1/2]

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

pure virtual

Construct and return a clone.

Implemented in 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 ReactionProxy< ReactionThermo >.

◆ setLRhs()

void setLRhs	(	Istream &	is,
		const speciesTable &	species,
		List< specieCoeffs > &	lhs,
		List< specieCoeffs > &	rhs
	)

Construct the left- and right-hand-side reaction coefficients.

Definition at line 252 of file Reaction.C.

References DynamicList< T, SizeInc, SizeMult, SizeDiv >::append(), DynamicList< T, SizeInc, SizeMult, SizeDiv >::clear(), UList< T >::empty(), Foam::exit(), Foam::FatalIOError, FatalIOErrorInFunction, IOstream::good(), token::isPunctuation(), UList< T >::last(), Istream::putBack(), Reaction< ReactionThermo >::Reaction(), DynamicList< T, SizeInc, SizeMult, SizeDiv >::remove(), and DynamicList< T, SizeInc, SizeMult, SizeDiv >::shrink().

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

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◆ New()

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 dict.

Definition at line 363 of file Reaction.C.

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

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

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◆ 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< ReactionThermo >::~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< ReactionThermo >::~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< ReactionThermo >::~Reaction().

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◆ lhs()

const List< typename Reaction< ReactionThermo >::specieCoeffs > & lhs ( ) const

inline

Return the components of the left hand side.

Definition at line 58 of file ReactionI.H.

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

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◆ rhs()

const List< typename Reaction< ReactionThermo >::specieCoeffs > & rhs ( ) const

inline

Return the components of the right hand side.

Definition at line 66 of file ReactionI.H.

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◆ species()

const Foam::speciesTable & species ( ) const

Return the specie list.

Definition at line 805 of file Reaction.C.

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

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◆ ddot()

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

Forward reaction rate.

Definition at line 404 of file Reaction.C.

References Reaction< ReactionThermo >::fdot().

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

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◆ fdot()

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

Backward reaction rate.

Definition at line 416 of file Reaction.C.

References Reaction< ReactionThermo >::omega().

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

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◆ omega() [1/2]

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

Net reaction rate for individual species.

Definition at line 428 of file Reaction.C.

References forAll.

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

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◆ omega() [2/2]

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

Net reaction rate.

Definition at line 460 of file Reaction.C.

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

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◆ kf()

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

pure virtual

Forward rate constant.

Implemented in ReactionProxy< ReactionThermo >.

Referenced by pyrolysisChemistryModel< CompType, SolidThermo, GasThermo >::jacobian(), pyrolysisChemistryModel< CompType, SolidThermo, GasThermo >::omega(), TDACChemistryModel< CompType, ThermoType >::omega(), and 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

pure virtual

Reverse rate constant from the given forward rate constant.

Implemented in ReactionProxy< ReactionThermo >.

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

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◆ kr() [2/2]

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

pure virtual

Reverse rate constant.

Implemented in ReactionProxy< ReactionThermo >.

◆ dwdc()

void dwdc	(	const scalar	p,
		const scalar	T,
		const scalarField &	c,
		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 574 of file Reaction.C.

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

Referenced by TDACChemistryModel< CompType, ThermoType >::jacobian(), StandardChemistryModel< CompType, 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 scalar	omegaI,
		const scalar	kfwd,
		const scalar	kbwd,
		scalarSquareMatrix &	J,
		const bool	reduced,
		const List< label > &	c2s,
		const label	indexT
	)		const