Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures. More...

#include <PlogRate.h>

Inheritance diagram for PlogRate:

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Detailed Description

Pressure-dependent reaction rate expressed by logarithmically interpolating between Arrhenius rate expressions at various pressures.

Given two rate expressions at two specific pressures:

\( P_1: k_1(T) = A_1 T^{b_1} e^{-E_1 / RT} \)
\( P_2: k_2(T) = A_2 T^{b_2} e^{-E_2 / RT} \)

The rate at an intermediate pressure \( P_1 < P < P_2 \) is computed as

\[ \ln k(T,P) = \ln k_1(T) + \bigl(\ln k_2(T) - \ln k_1(T)\bigr) \frac{\ln P - \ln P_1}{\ln P_2 - \ln P_1} \]

Multiple rate expressions may be given at the same pressure, in which case the rate used in the interpolation formula is the sum of all the rates given at that pressure [8]. For pressures outside the given range, the rate expression at the nearest pressure is used.

Definition at line 76 of file PlogRate.h.

Public Member Functions
	PlogRate ()=default
	Default constructor.

	PlogRate (const std::multimap< double, ArrheniusRate > &rates)
	Constructor from Arrhenius rate expressions at a set of pressures.

	PlogRate (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 Units &rate_units) const

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

void	updateFromStruct (const PlogData &shared_data)
	Update information specific to reaction.

double	evalFromStruct (const PlogData &shared_data)
	Evaluate reaction rate.

void	setRates (const std::multimap< double, ArrheniusRate > &rates)
	Set up Plog object.

void	validate (const string &equation, const Kinetics &kin) override
	Check to make sure that the rate expression is finite over a range of temperatures at each interpolation pressure.

std::multimap< double, ArrheniusRate >	getRates () const
	Return the pressures and Arrhenius expressions which comprise this reaction.

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 Attributes
map< double, pair< size_t, size_t > >	pressures_
	log(p) to (index range) in the rates_ vector

vector< ArrheniusRate >	rates_

double	logP_ = -1000
	log(p) at the current state

double	logP1_ = 1000
	log(p) at the lower pressure reference

double	logP2_ = -1000
	log(p) at the upper pressure reference

size_t	ilow1_
	Indices to the ranges within rates_ for the lower / upper pressure, such that rates_[ilow1_] through rates_[ilow2_] (inclusive) are the rates expressions which are combined to form the rate at the lower reference pressure.

size_t	ilow2_

size_t	ihigh1_

size_t	ihigh2_

double	rDeltaP_ = -1.0
	reciprocal of (logP2 - logP1)

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.

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

Constructor & Destructor Documentation

◆ PlogRate() [1/3]

PlogRate ( )

default

Default constructor.

◆ PlogRate() [2/3]

PlogRate ( const std::multimap< double, ArrheniusRate > & rates )

explicit

Constructor from Arrhenius rate expressions at a set of pressures.

Definition at line 52 of file PlogRate.cpp.

◆ PlogRate() [3/3]

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

Definition at line 57 of file PlogRate.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::PlogRate::newMultiRate

unique_ptr< MultiRateBase > newMultiRate() const override

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

Definition PlogRate.h:87

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 87 of file PlogRate.h.

◆ type()

const string type ( ) const

inlineoverridevirtual

Identifier of reaction rate type.

Implements ReactionRate.

Definition at line 92 of file PlogRate.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 62 of file PlogRate.cpp.

◆ getParameters() [1/2]

void getParameters	(	AnyMap &	rateNode,
		const Units &	rate_units
	)		const

Definition at line 76 of file PlogRate.cpp.

◆ getParameters() [2/2]

void getParameters ( AnyMap & node ) const

inlineoverridevirtual

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 102 of file PlogRate.h.

◆ updateFromStruct()

void updateFromStruct ( const PlogData & shared_data )

inline

Update information specific to reaction.

Parameters

shared_data data shared by all reactions of a given type

Definition at line 110 of file PlogRate.h.

◆ evalFromStruct()

double evalFromStruct ( const PlogData & shared_data )

inline

Evaluate reaction rate.

Parameters

shared_data data shared by all reactions of a given type

Definition at line 141 of file PlogRate.h.

◆ setRates()

void setRates ( const std::multimap< double, ArrheniusRate > & rates )

Set up Plog object.

Definition at line 92 of file PlogRate.cpp.

◆ validate()

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

overridevirtual

Check to make sure that the rate expression is finite over a range of temperatures at each interpolation pressure.

This is potentially an issue when one of the Arrhenius expressions at a particular pressure has a negative pre-exponential factor.

Reimplemented from ReactionRate.

Definition at line 125 of file PlogRate.cpp.

◆ getRates()

std::multimap< double, ArrheniusRate > getRates ( ) const

Return the pressures and Arrhenius expressions which comprise this reaction.

Definition at line 160 of file PlogRate.cpp.

Member Data Documentation

◆ pressures_

map<double, pair<size_t, size_t> > pressures_

protected

log(p) to (index range) in the rates_ vector

Definition at line 181 of file PlogRate.h.

◆ rates_

vector<ArrheniusRate> rates_

protected

Definition at line 184 of file PlogRate.h.

◆ logP_

double logP_ = -1000

protected

log(p) at the current state

Definition at line 186 of file PlogRate.h.

◆ logP1_

double logP1_ = 1000

protected

log(p) at the lower pressure reference

Definition at line 187 of file PlogRate.h.

◆ logP2_

double logP2_ = -1000

protected

log(p) at the upper pressure reference

Definition at line 188 of file PlogRate.h.

◆ ilow1_

size_t ilow1_

protected

Indices to the ranges within rates_ for the lower / upper pressure, such that rates_[ilow1_] through rates_[ilow2_] (inclusive) are the rates expressions which are combined to form the rate at the lower reference pressure.

Definition at line 194 of file PlogRate.h.

◆ ilow2_

size_t ilow2_

protected

Definition at line 194 of file PlogRate.h.

◆ ihigh1_

size_t ihigh1_

protected

Definition at line 194 of file PlogRate.h.

◆ ihigh2_

size_t ihigh2_

protected

Definition at line 194 of file PlogRate.h.

◆ rDeltaP_

double rDeltaP_ = -1.0

protected

reciprocal of (logP2 - logP1)

Definition at line 196 of file PlogRate.h.

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

Detailed Description

Public Member Functions

Protected Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ PlogRate() [1/3]

◆ PlogRate() [2/3]

◆ PlogRate() [3/3]

Member Function Documentation

◆ newMultiRate()

◆ type()

◆ setParameters()

◆ getParameters() [1/2]

◆ getParameters() [2/2]

◆ updateFromStruct()

◆ evalFromStruct()

◆ setRates()

◆ validate()

◆ getRates()

Member Data Documentation

◆ pressures_

◆ rates_

◆ logP_

◆ logP1_

◆ logP2_

◆ ilow1_

◆ ilow2_

◆ ihigh1_

◆ ihigh2_

◆ rDeltaP_