Pressure-dependent and composition-dependent reaction rate calculated according to the reduced-pressure linear mixture rule (LMR-R). More...

#include <LinearBurkeRate.h>

Inheritance diagram for LinearBurkeRate:

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Detailed Description

Pressure-dependent and composition-dependent reaction rate calculated according to the reduced-pressure linear mixture rule (LMR-R).

This parameterization is described by Singal et al. [43] and in the science reference documentation.

Definition at line 76 of file LinearBurkeRate.h.

Public Types
using	RateTypes = std::variant< PlogRate, TroeRate, ChebyshevRate >
	Type alias that refers to PlogRate, TroeRate, and ChebyshevRate.

using	DataTypes = std::variant< PlogData, FalloffData, ChebyshevData >
	Type alias that refers to PlogData, FalloffData, and ChebyshevData.

Public Member Functions
	LinearBurkeRate ()=default
	Default constructor.

	LinearBurkeRate (const AnyMap &node, const UnitStack &rate_units={})

unique_ptr< MultiRateBase >	newMultiRate () const override
	Create a rate evaluator for reactions of a particular derived type.

const string	type () const override
	Identifier of reaction rate type.

void	setParameters (const AnyMap &node, const UnitStack &rate_units) override
	Perform object setup based on AnyMap node information.

void	getParameters (AnyMap &rateNode) const override
	Get parameters.

double	evalFromStruct (const LinearBurkeData &shared_data)

void	setContext (const Reaction &rxn, const Kinetics &kin) override
	Set context of reaction rate evaluation.

void	validate (const string &equation, const Kinetics &kin) override
	Validate the reaction rate expression.

Public Member Functions inherited from ReactionRate
	ReactionRate (const ReactionRate &other)

ReactionRate &	operator= (const ReactionRate &other)

virtual unique_ptr< MultiRateBase >	newMultiRate () const
	Create a rate evaluator for reactions of a particular derived type.

virtual const string	type () const =0
	String identifying reaction rate specialization.

virtual const string	subType () const
	String identifying sub-type of reaction rate specialization.

virtual void	setParameters (const AnyMap &node, const UnitStack &units)
	Set parameters.

AnyMap	parameters () const
	Return the parameters such that an identical Reaction could be reconstructed using the newReaction() function.

const Units &	conversionUnits () const
	Get the units for converting the leading term in the reaction rate expression.

virtual void	setRateUnits (const UnitStack &rate_units)
	Set the units of the reaction rate expression.

virtual void	check (const string &equation)
	Check basic syntax and settings of reaction rate expression.

virtual void	validate (const string &equation, const Kinetics &kin)
	Validate the reaction rate expression.

size_t	rateIndex () const
	Reaction rate index within kinetics evaluator.

void	setRateIndex (size_t idx)
	Set reaction rate index within kinetics evaluator.

virtual void	setContext (const Reaction &rxn, const Kinetics &kin)
	Set context of reaction rate evaluation.

double	eval (double T)
	Evaluate reaction rate based on temperature.

double	eval (double T, double extra)
	Evaluate reaction rate based on temperature and an extra parameter.

double	eval (double T, const vector< double > &extra)
	Evaluate reaction rate based on temperature and an extra vector parameter.

bool	valid () const
	Get flag indicating whether reaction rate is set up correctly.

bool	compositionDependent ()
	Boolean indicating whether rate has compositional dependence.

void	setCompositionDependence (bool comp_dep)
	Set rate compositional dependence.

Protected Member Functions
double	evalPlogRate (const LinearBurkeData &shared_data, DataTypes &dataObj, RateTypes &rateObj, double logPeff)
	Evaluate overall reaction rate using PLOG to evaluate pressure-dependent aspect of the reaction.

double	evalTroeRate (const LinearBurkeData &shared_data, DataTypes &dataObj, RateTypes &rateObj, double logPeff)
	Evaluate overall reaction rate using Troe to evaluate pressure-dependent aspect of the reaction.

double	evalChebyshevRate (const LinearBurkeData &shared_data, DataTypes &dataObj, RateTypes &rateObj, double logPeff)
	Evaluate overall reaction rate using Chebyshev to evaluate pressure-dependent aspect of the reaction.

virtual void	getParameters (AnyMap &node) const
	Get parameters.

Protected Attributes
vector< string >	m_colliderNames
	String name of each collider, appearing in the same order as that of the original reaction input.

vector< size_t >	m_colliderIndices
	Index of each collider in the kinetics object species list where the vector elements appear in the same order as that of the original reaction input.

vector< bool >	m_hasRateConstant
	Indicates which colliders have a distinct k(T,P) versus only an efficiency.

vector< ArrheniusRate >	m_epsObjs1
	Third-body collision efficiency object for k(T,P,X) and eig0_mix calculation.

vector< ArrheniusRate >	m_epsObjs2
	Third-body collision efficiency object for logPeff calculation.

ArrheniusRate	m_epsObj_M
	Third-body collision efficiency object for the reference collider M (eig0_M/eig0_M = 1 always)

RateTypes	m_rateObj_M
	Stores rate objects corresponding the reference collider M, which can be either PlogRate, TroeRate, or ChebyshevRate.

vector< RateTypes >	m_rateObjs
	Stores rate objects corresponding to each non-M collider, which can be either PlogRate, TroeRate, or ChebyshevRate.

DataTypes	m_dataObj_M
	Stores data objects corresponding to the reference collider M, which can be either PlogData, TroeData, or ChebyshevData.

vector< DataTypes >	m_dataObjs
	Stores data objects corresponding to each non-M collider, which can be either PlogData, TroeData, or ChebyshevData.

Protected Attributes inherited from ReactionRate
AnyMap	m_input
	Input data used for specific models.

size_t	m_rate_index = npos
	Index of reaction rate within kinetics evaluator.

bool	m_valid = false
	Flag indicating whether reaction rate is set up correctly.

bool	m_composition_dependent_rate = false
	Flag indicating composition dependent rate.

Units	m_conversion_units {0.}
	Units of the leading term in the reaction rate expression.

Member Typedef Documentation

◆ RateTypes

using RateTypes = std::variant<PlogRate, TroeRate, ChebyshevRate>

Type alias that refers to PlogRate, TroeRate, and ChebyshevRate.

Definition at line 101 of file LinearBurkeRate.h.

◆ DataTypes

using DataTypes = std::variant<PlogData, FalloffData, ChebyshevData>

Type alias that refers to PlogData, FalloffData, and ChebyshevData.

Definition at line 103 of file LinearBurkeRate.h.

Constructor & Destructor Documentation

◆ LinearBurkeRate() [1/2]

LinearBurkeRate ( )

default

Default constructor.

◆ LinearBurkeRate() [2/2]

LinearBurkeRate	(	const AnyMap &	node,
		const UnitStack &	rate_units = `{}`
	)

Definition at line 58 of file LinearBurkeRate.cpp.

Member Function Documentation

◆ newMultiRate()

unique_ptr< MultiRateBase > newMultiRate ( ) const

inlineoverridevirtual

Create a rate evaluator for reactions of a particular derived type.

Derived classes usually implement this as:

unique_ptr<MultiRateBase> newMultiRate() const override {

return make_unique<MultiRate<RateType, DataType>>();

Cantera::LinearBurkeRate::newMultiRate

unique_ptr< MultiRateBase > newMultiRate() const override

Create a rate evaluator for reactions of a particular derived type.

Definition LinearBurkeRate.h:84

where RateType is the derived class name and DataType is the corresponding container for parameters needed to evaluate reactions of that type.

Reimplemented from ReactionRate.

Definition at line 84 of file LinearBurkeRate.h.

◆ type()

const string type ( ) const

inlineoverridevirtual

Identifier of reaction rate type.

Implements ReactionRate.

Definition at line 89 of file LinearBurkeRate.h.

◆ setParameters()

void setParameters	(	const AnyMap &	node,
		const UnitStack &	rate_units
	)

overridevirtual

Perform object setup based on AnyMap node information.

Parameters

node	AnyMap containing rate information
rate_units	Unit definitions specific to rate information

Reimplemented from ReactionRate.

Definition at line 63 of file LinearBurkeRate.cpp.

◆ getParameters()

void getParameters ( AnyMap & node ) const

overridevirtual

Get parameters.

Parameters

node	AnyMap containing rate information Store the parameters of a ReactionRate needed to reconstruct an identical object. Does not include user-defined fields available in the m_input map.

Reimplemented from ReactionRate.

Definition at line 313 of file LinearBurkeRate.cpp.

◆ evalFromStruct()

double evalFromStruct ( const LinearBurkeData & shared_data )

Definition at line 246 of file LinearBurkeRate.cpp.

◆ setContext()

void setContext	(	const Reaction &	rxn,
		const Kinetics &	kin
	)

overridevirtual

Set context of reaction rate evaluation.

Parameters

rxn	Reaction object associated with rate
kin	Kinetics object used for rate evaluation This method allows for passing of information specific to the associated reaction when a ReactionRate object is added a MultiRate reaction evaluator.

Reimplemented from ReactionRate.

Definition at line 201 of file LinearBurkeRate.cpp.

◆ validate()

void validate	(	const string &	equation,
		const Kinetics &	kin
	)

overridevirtual

Validate the reaction rate expression.

Reimplemented from ReactionRate.

Definition at line 199 of file LinearBurkeRate.cpp.

◆ evalPlogRate()

double evalPlogRate	(	const LinearBurkeData &	shared_data,
		DataTypes &	dataObj,
		RateTypes &	rateObj,
		double	logPeff
	)

protected

Evaluate overall reaction rate using PLOG to evaluate pressure-dependent aspect of the reaction.

Definition at line 209 of file LinearBurkeRate.cpp.

◆ evalTroeRate()

double evalTroeRate	(	const LinearBurkeData &	shared_data,
		DataTypes &	dataObj,
		RateTypes &	rateObj,
		double	logPeff
	)

protected

Evaluate overall reaction rate using Troe to evaluate pressure-dependent aspect of the reaction.

Definition at line 222 of file LinearBurkeRate.cpp.

◆ evalChebyshevRate()

double evalChebyshevRate	(	const LinearBurkeData &	shared_data,
		DataTypes &	dataObj,
		RateTypes &	rateObj,
		double	logPeff
	)

protected

Evaluate overall reaction rate using Chebyshev to evaluate pressure-dependent aspect of the reaction.

Definition at line 234 of file LinearBurkeRate.cpp.

Member Data Documentation

◆ m_colliderNames

vector<string> m_colliderNames

protected

String name of each collider, appearing in the same order as that of the original reaction input.

Definition at line 129 of file LinearBurkeRate.h.

◆ m_colliderIndices

vector<size_t> m_colliderIndices

protected

Index of each collider in the kinetics object species list where the vector elements appear in the same order as that of the original reaction input.

Definition at line 133 of file LinearBurkeRate.h.

◆ m_hasRateConstant

vector<bool> m_hasRateConstant

protected

Indicates which colliders have a distinct k(T,P) versus only an efficiency.

Definition at line 135 of file LinearBurkeRate.h.

◆ m_epsObjs1

vector<ArrheniusRate> m_epsObjs1

protected

Third-body collision efficiency object for k(T,P,X) and eig0_mix calculation.

Definition at line 138 of file LinearBurkeRate.h.

◆ m_epsObjs2

vector<ArrheniusRate> m_epsObjs2

protected

Third-body collision efficiency object for logPeff calculation.

Definition at line 140 of file LinearBurkeRate.h.

◆ m_epsObj_M

ArrheniusRate m_epsObj_M

protected

Third-body collision efficiency object for the reference collider M (eig0_M/eig0_M = 1 always)

Definition at line 143 of file LinearBurkeRate.h.

◆ m_rateObj_M

RateTypes m_rateObj_M

protected

Stores rate objects corresponding the reference collider M, which can be either PlogRate, TroeRate, or ChebyshevRate.

Definition at line 147 of file LinearBurkeRate.h.

◆ m_rateObjs

vector<RateTypes> m_rateObjs

protected

Stores rate objects corresponding to each non-M collider, which can be either PlogRate, TroeRate, or ChebyshevRate.

Definition at line 150 of file LinearBurkeRate.h.

◆ m_dataObj_M

DataTypes m_dataObj_M

protected

Stores data objects corresponding to the reference collider M, which can be either PlogData, TroeData, or ChebyshevData.

collider M

Definition at line 154 of file LinearBurkeRate.h.

◆ m_dataObjs

vector<DataTypes> m_dataObjs

protected

Stores data objects corresponding to each non-M collider, which can be either PlogData, TroeData, or ChebyshevData.

list for non-M colliders

Definition at line 157 of file LinearBurkeRate.h.

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

Detailed Description

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Member Typedef Documentation

◆ RateTypes

◆ DataTypes

Constructor & Destructor Documentation

◆ LinearBurkeRate() [1/2]

◆ LinearBurkeRate() [2/2]

Member Function Documentation

◆ newMultiRate()

◆ type()

◆ setParameters()

◆ getParameters()

◆ evalFromStruct()

◆ setContext()

◆ validate()

◆ evalPlogRate()

◆ evalTroeRate()

◆ evalChebyshevRate()

Member Data Documentation

◆ m_colliderNames

◆ m_colliderIndices

◆ m_hasRateConstant

◆ m_epsObjs1

◆ m_epsObjs2

◆ m_epsObj_M

◆ m_rateObj_M

◆ m_rateObjs

◆ m_dataObj_M

◆ m_dataObjs