Partial specialization of Kinetics for chemistry in a single bulk phase. More...

#include <BulkKinetics.h>

Inheritance diagram for BulkKinetics:

Collaboration diagram for BulkKinetics:

Public Member Functions
	BulkKinetics (thermo_t *thermo=0)

virtual bool	isReversible (size_t i)
	True if reaction i has been declared to be reversible. More...

virtual void	getDeltaGibbs (doublereal *deltaG)
	Return the vector of values for the reaction Gibbs free energy change. More...

virtual void	getDeltaEnthalpy (doublereal *deltaH)
	Return the vector of values for the reactions change in enthalpy. More...

virtual void	getDeltaEntropy (doublereal *deltaS)
	Return the vector of values for the reactions change in entropy. More...

virtual void	getDeltaSSGibbs (doublereal *deltaG)
	Return the vector of values for the reaction standard state Gibbs free energy change. More...

virtual void	getDeltaSSEnthalpy (doublereal *deltaH)
	Return the vector of values for the change in the standard state enthalpies of reaction. More...

virtual void	getDeltaSSEntropy (doublereal *deltaS)
	Return the vector of values for the change in the standard state entropies for each reaction. More...

virtual void	getRevRateConstants (doublereal *krev, bool doIrreversible=false)
	Return the reverse rate constants. More...

virtual bool	addReaction (shared_ptr< Reaction > r)
	Add a single reaction to the mechanism. More...

virtual void	resizeSpecies ()
	Resize arrays with sizes that depend on the total number of species. More...

virtual void	setMultiplier (size_t i, double f)
	Set the multiplier for reaction i to f. More...

virtual void	invalidateCache ()

Public Member Functions inherited from Kinetics
virtual std::pair< size_t, size_t >	checkDuplicates (bool throw_err=true) const
	Check for unmarked duplicate reactions and unmatched marked duplicates. More...

void	selectPhase (const doublereal data, const thermo_t phase, doublereal *phase_data)

	Kinetics ()
	Default constructor. More...

virtual	~Kinetics ()

	Kinetics (const Kinetics &)=delete
	Kinetics objects are not copyable or assignable. More...

Kinetics &	operator= (const Kinetics &)=delete

virtual std::string	kineticsType () const
	Identifies the Kinetics manager type. More...

size_t	nReactions () const
	Number of reactions in the reaction mechanism. More...

void	checkReactionIndex (size_t m) const
	Check that the specified reaction index is in range Throws an exception if i is greater than nReactions() More...

void	checkReactionArraySize (size_t ii) const
	Check that an array size is at least nReactions() Throws an exception if ii is less than nReactions(). More...

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1. More...

void	checkSpeciesArraySize (size_t mm) const
	Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More...

size_t	nPhases () const
	The number of phases participating in the reaction mechanism. More...

void	checkPhaseIndex (size_t m) const
	Check that the specified phase index is in range Throws an exception if m is greater than nPhases() More...

void	checkPhaseArraySize (size_t mm) const
	Check that an array size is at least nPhases() Throws an exception if mm is less than nPhases(). More...

size_t	phaseIndex (const std::string &ph)
	Return the phase index of a phase in the list of phases defined within the object. More...

size_t	surfacePhaseIndex ()
	This returns the integer index of the phase which has ThermoPhase type cSurf. More...

size_t	reactionPhaseIndex ()
	Phase where the reactions occur. More...

thermo_t &	thermo (size_t n=0)
	This method returns a reference to the nth ThermoPhase object defined in this kinetics mechanism. More...

const thermo_t &	thermo (size_t n=0) const

size_t	nTotalSpecies () const
	The total number of species in all phases participating in the kinetics mechanism. More...

size_t	kineticsSpeciesIndex (size_t k, size_t n) const
	The location of species k of phase n in species arrays. More...

std::string	kineticsSpeciesName (size_t k) const
	Return the name of the kth species in the kinetics manager. More...

size_t	kineticsSpeciesIndex (const std::string &nm) const
	This routine will look up a species number based on the input std::string nm. More...

size_t	kineticsSpeciesIndex (const std::string &nm, const std::string &ph) const
	This routine will look up a species number based on the input std::string nm. More...

thermo_t &	speciesPhase (const std::string &nm)
	This function looks up the name of a species and returns a reference to the ThermoPhase object of the phase where the species resides. More...

thermo_t &	speciesPhase (size_t k)
	This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the species' owning ThermoPhase object. More...

size_t	speciesPhaseIndex (size_t k)
	This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the index of the phase owning the species. More...

virtual void	getFwdRatesOfProgress (doublereal *fwdROP)
	Return the forward rates of progress of the reactions. More...

virtual void	getRevRatesOfProgress (doublereal *revROP)
	Return the Reverse rates of progress of the reactions. More...

virtual void	getNetRatesOfProgress (doublereal *netROP)
	Net rates of progress. More...

virtual void	getEquilibriumConstants (doublereal *kc)
	Return a vector of Equilibrium constants. More...

virtual void	getReactionDelta (const doublereal property, doublereal deltaProperty)
	Change in species properties. More...

virtual void	getRevReactionDelta (const doublereal g, doublereal dg)
	Given an array of species properties 'g', return in array 'dg' the change in this quantity in the reversible reactions. More...

virtual void	getDeltaElectrochemPotentials (doublereal *deltaM)
	Return the vector of values for the reaction electrochemical free energy change. More...

virtual void	getCreationRates (doublereal *cdot)
	Species creation rates [kmol/m^3/s or kmol/m^2/s]. More...

virtual void	getDestructionRates (doublereal *ddot)
	Species destruction rates [kmol/m^3/s or kmol/m^2/s]. More...

virtual void	getNetProductionRates (doublereal *wdot)
	Species net production rates [kmol/m^3/s or kmol/m^2/s]. More...

virtual double	reactantStoichCoeff (size_t k, size_t i) const
	Stoichiometric coefficient of species k as a reactant in reaction i. More...

virtual double	productStoichCoeff (size_t k, size_t i) const
	Stoichiometric coefficient of species k as a product in reaction i. More...

virtual doublereal	reactantOrder (size_t k, size_t i) const
	Reactant order of species k in reaction i. More...

virtual doublereal	productOrder (int k, int i) const
	product Order of species k in reaction i. More...

virtual void	getActivityConcentrations (doublereal *const conc)
	Get the vector of activity concentrations used in the kinetics object. More...

virtual int	reactionType (size_t i) const
	Flag specifying the type of reaction. More...

std::string	reactionString (size_t i) const
	Return a string representing the reaction. More...

std::string	reactantString (size_t i) const
	Returns a string containing the reactants side of the reaction equation. More...

std::string	productString (size_t i) const
	Returns a string containing the products side of the reaction equation. More...

virtual void	getFwdRateConstants (doublereal *kfwd)
	Return the forward rate constants. More...

virtual void	addPhase (thermo_t &thermo)
	Add a phase to the kinetics manager object. More...

virtual void	init ()
	Prepare the class for the addition of reactions, after all phases have been added. More...

virtual void	modifyReaction (size_t i, shared_ptr< Reaction > rNew)
	Modify the rate expression associated with a reaction. More...

shared_ptr< Reaction >	reaction (size_t i)
	Return the Reaction object for reaction i. More...

shared_ptr< const Reaction >	reaction (size_t i) const

void	skipUndeclaredSpecies (bool skip)
	Determine behavior when adding a new reaction that contains species not defined in any of the phases associated with this kinetics manager. More...

void	skipUndeclaredThirdBodies (bool skip)
	Determine behavior when adding a new reaction that contains third-body efficiencies for species not defined in any of the phases associated with this kinetics manager. More...

doublereal	multiplier (size_t i) const
	The current value of the multiplier for reaction i. More...

Protected Member Functions
virtual void	addElementaryReaction (ElementaryReaction &r)

virtual void	modifyElementaryReaction (size_t i, ElementaryReaction &rNew)

Protected Member Functions inherited from Kinetics
virtual void	updateROP ()

double	checkDuplicateStoich (std::map< int, double > &r1, std::map< int, double > &r2) const
	Check whether `r1` and `r2` represent duplicate stoichiometries This function returns a ratio if two reactions are duplicates of one another, and 0.0 otherwise. More...

void	checkReactionBalance (const Reaction &R)
	Check that the specified reaction is balanced (same number of atoms for each element in the reactants and products). More...

Protected Attributes
Rate1< Arrhenius >	m_rates

std::vector< size_t >	m_revindex
	Indices of reversible reactions. More...

std::vector< size_t >	m_irrev
	Indices of irreversible reactions. More...

vector_fp	m_dn
	Difference between the global reactants order and the global products order. More...

vector_fp	m_conc

vector_fp	m_grt

bool	m_ROP_ok

doublereal	m_temp

Protected Attributes inherited from Kinetics
ValueCache	m_cache
	Cache for saved calculations within each Kinetics object. More...

size_t	m_kk
	The number of species in all of the phases that participate in this kinetics mechanism. More...

vector_fp	m_perturb
	Vector of perturbation factors for each reaction's rate of progress vector. More...

std::vector< shared_ptr< Reaction > >	m_reactions
	Vector of Reaction objects represented by this Kinetics manager. More...

std::vector< thermo_t * >	m_thermo
	m_thermo is a vector of pointers to ThermoPhase objects that are involved with this kinetics operator More...

std::vector< size_t >	m_start
	m_start is a vector of integers specifying the beginning position for the species vector for the n'th phase in the kinetics class. More...

std::map< std::string, size_t >	m_phaseindex
	Mapping of the phase id, i.e., the id attribute in the XML phase element to the position of the phase within the kinetics object. More...

size_t	m_surfphase
	Index in the list of phases of the one surface phase. More...

size_t	m_rxnphase
	Phase Index where reactions are assumed to be taking place. More...

size_t	m_mindim
	number of spatial dimensions of lowest-dimensional phase. More...

vector_fp	m_rfn
	Forward rate constant for each reaction. More...

vector_fp	m_rkcn
	Reciprocal of the equilibrium constant in concentration units. More...

vector_fp	m_ropf
	Forward rate-of-progress for each reaction. More...

vector_fp	m_ropr
	Reverse rate-of-progress for each reaction. More...

vector_fp	m_ropnet
	Net rate-of-progress for each reaction. More...

bool	m_skipUndeclaredSpecies

bool	m_skipUndeclaredThirdBodies

StoichManagerN	m_reactantStoich
	Stoichiometry manager for the reactants for each reaction. More...

StoichManagerN	m_revProductStoich
	Stoichiometry manager for the products of reversible reactions. More...

StoichManagerN	m_irrevProductStoich
	Stoichiometry manager for the products of irreversible reactions. More...

Detailed Description

Partial specialization of Kinetics for chemistry in a single bulk phase.

Definition at line 21 of file BulkKinetics.h.

Member Function Documentation

◆ isReversible()

bool isReversible ( size_t i )

virtual

True if reaction i has been declared to be reversible.

If isReversible(i) is false, then the reverse rate of progress for reaction i is always zero.

Parameters

i	reaction index

Reimplemented from Kinetics.

Definition at line 19 of file BulkKinetics.cpp.

References BulkKinetics::m_revindex.

◆ getDeltaGibbs()

void getDeltaGibbs ( doublereal * deltaG )

virtual

Return the vector of values for the reaction Gibbs free energy change.

(virtual from Kinetics.h) These values depend upon the concentration of the solution.

units = J kmol-1

Parameters

deltaG Output vector of deltaG's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 23 of file BulkKinetics.cpp.

References ThermoPhase::getChemPotentials(), Kinetics::getReactionDelta(), and Kinetics::thermo().

◆ getDeltaEnthalpy()

void getDeltaEnthalpy ( doublereal * deltaH )

virtual

Return the vector of values for the reactions change in enthalpy.

These values depend upon the concentration of the solution.

units = J kmol-1

Parameters

deltaH Output vector of deltaH's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 31 of file BulkKinetics.cpp.

References ThermoPhase::getPartialMolarEnthalpies(), Kinetics::getReactionDelta(), and Kinetics::thermo().

◆ getDeltaEntropy()

void getDeltaEntropy ( doublereal * deltaS )

virtual

Return the vector of values for the reactions change in entropy.

These values depend upon the concentration of the solution.

units = J kmol-1 Kelvin-1

Parameters

deltaS Output vector of deltaS's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 39 of file BulkKinetics.cpp.

References ThermoPhase::getPartialMolarEntropies(), Kinetics::getReactionDelta(), and Kinetics::thermo().

◆ getDeltaSSGibbs()

void getDeltaSSGibbs ( doublereal * deltaG )

virtual

Return the vector of values for the reaction standard state Gibbs free energy change.

These values don't depend upon the concentration of the solution.

units = J kmol-1

Parameters

deltaG Output vector of ss deltaG's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 47 of file BulkKinetics.cpp.

References Kinetics::getReactionDelta(), ThermoPhase::getStandardChemPotentials(), and Kinetics::thermo().

◆ getDeltaSSEnthalpy()

void getDeltaSSEnthalpy ( doublereal * deltaH )

virtual

Return the vector of values for the change in the standard state enthalpies of reaction.

These values don't depend upon the concentration of the solution.

units = J kmol-1

Parameters

deltaH Output vector of ss deltaH's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 58 of file BulkKinetics.cpp.

References ThermoPhase::getEnthalpy_RT(), Kinetics::getReactionDelta(), Kinetics::m_kk, ThermoPhase::RT(), and Kinetics::thermo().

◆ getDeltaSSEntropy()

void getDeltaSSEntropy ( doublereal * deltaS )

virtual

Return the vector of values for the change in the standard state entropies for each reaction.

These values don't depend upon the concentration of the solution.

units = J kmol-1 Kelvin-1

Parameters

deltaS Output vector of ss deltaS's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 69 of file BulkKinetics.cpp.

References Cantera::GasConstant, ThermoPhase::getEntropy_R(), Kinetics::getReactionDelta(), Kinetics::m_kk, and Kinetics::thermo().

◆ getRevRateConstants()

void getRevRateConstants	(	doublereal *	krev,
		bool	doIrreversible = `false`
	)

virtual

Return the reverse rate constants.

The computed values include all temperature-dependent, pressure-dependent, and third body contributions. Length is the number of reactions. Units are a combination of kmol, m^3 and s, that depend on the rate expression for the reaction. Note, this routine will return rate constants for irreversible reactions if the default for doIrreversible is overridden.

Parameters

krev	Output vector of reverse rate constants
doIrreversible	boolean indicating whether irreversible reactions should be included.

Reimplemented from Kinetics.

Definition at line 82 of file BulkKinetics.cpp.

References Kinetics::getEquilibriumConstants(), Kinetics::getFwdRateConstants(), Kinetics::m_rkcn, Kinetics::m_ropnet, and Kinetics::nReactions().

◆ addReaction()

bool addReaction ( shared_ptr< Reaction > r )

virtual

Add a single reaction to the mechanism.

Derived classes should call the base class method in addition to handling their own specialized behavior.

Parameters

r	Pointer to the Reaction object to be added.

Returns: true if the reaction is added or false if it was skipped

Reimplemented from Kinetics.

Reimplemented in AqueousKinetics, and GasKinetics.

Definition at line 101 of file BulkKinetics.cpp.

References Kinetics::addReaction(), BulkKinetics::m_dn, BulkKinetics::m_irrev, BulkKinetics::m_revindex, and Kinetics::nReactions().

Referenced by GasKinetics::addReaction(), and AqueousKinetics::addReaction().

◆ resizeSpecies()

void resizeSpecies ( )

virtual

Resize arrays with sizes that depend on the total number of species.

Automatically called before adding each Reaction and Phase.

Reimplemented from Kinetics.

Definition at line 135 of file BulkKinetics.cpp.

References Kinetics::m_kk, and Kinetics::resizeSpecies().

◆ setMultiplier()

void setMultiplier	(	size_t	i,
		double	f
	)

virtual

Set the multiplier for reaction i to f.

Parameters

i	index of the reaction
f	value of the multiplier.

Reimplemented from Kinetics.

Definition at line 142 of file BulkKinetics.cpp.

References Kinetics::setMultiplier().

Member Data Documentation

◆ m_revindex

std::vector<size_t> m_revindex

protected

Indices of reversible reactions.

Definition at line 50 of file BulkKinetics.h.

Referenced by BulkKinetics::addReaction(), BulkKinetics::isReversible(), AqueousKinetics::updateKc(), and GasKinetics::updateKc().

◆ m_irrev

std::vector<size_t> m_irrev

protected

Indices of irreversible reactions.

Definition at line 51 of file BulkKinetics.h.

Referenced by BulkKinetics::addReaction(), AqueousKinetics::updateKc(), and GasKinetics::updateKc().

◆ m_dn

vector_fp m_dn

protected

Difference between the global reactants order and the global products order.

Of type "double" to account for the fact that we can have real- valued stoichiometries.

Definition at line 56 of file BulkKinetics.h.

Referenced by BulkKinetics::addReaction(), GasKinetics::getEquilibriumConstants(), and GasKinetics::updateKc().

The documentation for this class was generated from the following files:

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation

◆ isReversible()

◆ getDeltaGibbs()

◆ getDeltaEnthalpy()

◆ getDeltaEntropy()

◆ getDeltaSSGibbs()

◆ getDeltaSSEnthalpy()

◆ getDeltaSSEntropy()

◆ getRevRateConstants()

◆ addReaction()

◆ resizeSpecies()

◆ setMultiplier()

Member Data Documentation

◆ m_revindex

◆ m_irrev

◆ m_dn