Arrhenius reaction rate type depends only on temperature. More...

#include <Arrhenius.h>

Inheritance diagram for ArrheniusRate:

Detailed Description

Arrhenius reaction rate type depends only on temperature.

A reaction rate coefficient of the following form.

\[ k_f = A T^b \exp (-Ea/RT) \]

Definition at line 169 of file Arrhenius.h.

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

const string	type () const override
	String identifying reaction rate specialization.

double	evalRate (double logT, double recipT) const
	Evaluate reaction rate.

double	evalLog (double logT, double recipT) const
	Evaluate natural logarithm of the rate constant.

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

double	ddTScaledFromStruct (const ArrheniusData &shared_data) const
	Evaluate derivative of reaction rate with respect to temperature divided by reaction rate.

	ArrheniusBase ()
	Default constructor.

	ArrheniusBase (double A, double b, double Ea)
	Constructor.

	ArrheniusBase (const AnyValue &rate, const UnitSystem &units, const UnitStack &rate_units)
	Constructor based on AnyValue content.

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

Public Member Functions inherited from ArrheniusBase
	ArrheniusBase ()
	Default constructor.

	ArrheniusBase (double A, double b, double Ea)
	Constructor.

	ArrheniusBase (const AnyValue &rate, const UnitSystem &units, const UnitStack &rate_units)
	Constructor based on AnyValue content.

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

void	setRateParameters (const AnyValue &rate, const UnitSystem &units, const UnitStack &rate_units)
	Perform object setup based on AnyValue node information.

void	getRateParameters (AnyMap &node) const
	Get Arrhenius parameters used to populate the `rate-coefficient` or equivalent field.

void	setParameters (const AnyMap &node, const UnitStack &rate_units) override
	Set parameters.

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

void	check (const string &equation) override
	Check rate expression.

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

virtual double	preExponentialFactor () const
	Return the pre-exponential factor A (in m, kmol, s to powers depending on the reaction order)

virtual double	temperatureExponent () const
	Return the temperature exponent b

virtual double	activationEnergy () const
	Return the activation energy Ea [J/kmol] The value corresponds to the constant specified by input parameters;.

double	order () const
	Return reaction order associated with the reaction rate.

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

bool	allowNegativePreExponentialFactor () const
	Get flag indicating whether negative A values are permitted.

void	setAllowNegativePreExponentialFactor (bool value)
	Set flag indicating whether negative A values are permitted.

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.

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

Protected Attributes inherited from ArrheniusBase
bool	m_negativeA_ok = false
	Permissible negative A values.

double	m_A = NAN
	Pre-exponential factor.

double	m_b = NAN
	Temperature exponent.

double	m_Ea_R = 0.
	Activation energy (in temperature units)

double	m_E4_R = 0.
	Optional 4th energy parameter (in temperature units)

double	m_logA = NAN
	Logarithm of pre-exponential factor.

double	m_order = NAN
	Reaction order.

string	m_A_str = "A"
	The string for the pre-exponential factor.

string	m_b_str = "b"
	The string for temperature exponent.

string	m_Ea_str = "Ea"
	The string for activation energy.

string	m_E4_str = ""
	The string for an optional 4th parameter.

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 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::ArrheniusRate::newMultiRate

unique_ptr< MultiRateBase > newMultiRate() const override

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

Definition Arrhenius.h:174

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 174 of file Arrhenius.h.

◆ type()

const string type ( ) const

inlineoverridevirtual

String identifying reaction rate specialization.

Implements ReactionRate.

Definition at line 178 of file Arrhenius.h.

◆ evalRate()

double evalRate	(	double	logT,
		double	recipT
	)		const

inline

Evaluate reaction rate.

Definition at line 183 of file Arrhenius.h.

◆ evalLog()

double evalLog	(	double	logT,
		double	recipT
	)		const

inline

Evaluate natural logarithm of the rate constant.

Definition at line 188 of file Arrhenius.h.

◆ evalFromStruct()

double evalFromStruct ( const ArrheniusData & shared_data ) const

inline

Evaluate reaction rate.

Parameters

shared_data data shared by all reactions of a given type

Definition at line 196 of file Arrhenius.h.

◆ ddTScaledFromStruct()

double ddTScaledFromStruct ( const ArrheniusData & shared_data ) const

inline

Evaluate derivative of reaction rate with respect to temperature divided by reaction rate.

Parameters

shared_data data shared by all reactions of a given type

Definition at line 205 of file Arrhenius.h.

◆ ArrheniusBase() [1/4]

ArrheniusBase ( )

inline

Default constructor.

Definition at line 47 of file Arrhenius.h.

◆ ArrheniusBase() [2/4]

ArrheniusBase	(	double	A,
		double	b,
		double	Ea
	)

Constructor.

Parameters

A	Pre-exponential factor. The unit system is (kmol, m, s); actual units depend on the reaction order and the dimensionality (surface or bulk).
b	Temperature exponent (non-dimensional)
Ea	Activation energy in energy units [J/kmol]

Definition at line 56 of file Arrhenius.cpp.

◆ ArrheniusBase() [3/4]

ArrheniusBase	(	const AnyValue &	rate,
		const UnitSystem &	units,
		const UnitStack &	rate_units
	)

Constructor based on AnyValue content.

Definition at line 59 of file Arrhenius.cpp.

◆ ArrheniusBase() [4/4]

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

explicit

Definition at line 62 of file Arrhenius.cpp.

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

Arrhenius.h

Detailed Description

Public Member Functions

Additional Inherited Members

Member Function Documentation

◆ newMultiRate()

◆ type()

◆ evalRate()

◆ evalLog()

◆ evalFromStruct()

◆ ddTScaledFromStruct()

◆ ArrheniusBase() [1/4]

◆ ArrheniusBase() [2/4]

◆ ArrheniusBase() [3/4]

◆ ArrheniusBase() [4/4]