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

#include <Arrhenius.h>

Inheritance diagram for ArrheniusRate:

Collaboration diagram for ArrheniusRate:

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

virtual const std::string	type () const override
	String identifying reaction rate specialization. More...

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

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

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

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

	ArrheniusBase ()
	Default constructor. More...

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

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

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

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

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

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

	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. More...

void	getRateParameters (AnyMap &node) const
	Return parameters. More...

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

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

virtual void	check (const std::string &equation, const AnyMap &node) override
	Check rate expression. More...

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

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

virtual double	temperatureExponent () const
	Return the temperature exponent b More...

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

const Units &	rateUnits () const

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

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

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

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

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

ReactionRate &	operator= (const ReactionRate &other)

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

virtual void	validate (const std::string &equation)
	Validate the reaction rate expression (legacy call) More...

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

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

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

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

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

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

Additional Inherited Members
Protected Attributes inherited from ArrheniusBase
bool	m_negativeA_ok
	Flag indicating whether negative A values are permitted. More...

double	m_A
	Pre-exponential factor. More...

double	m_b
	Temperature exponent. More...

double	m_Ea_R
	Activation energy (in temperature units) More...

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

double	m_logA
	Logarithm of pre-exponential factor. More...

double	m_order
	Reaction order. More...

std::string	m_A_str = "A"
	The string for temperature exponent. More...

std::string	m_b_str = "b"
	The string for temperature exponent. More...

std::string	m_Ea_str = "Ea"
	The string for activation energy. More...

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

Units	m_rate_units
	Reaction rate units. More...

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

size_t	m_rate_index
	Index of reaction rate within kinetics evaluator. More...

Detailed Description

Arrhenius reaction rate type depends only on temperature.

A reaction rate coefficient of the following form.

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

Todo:: supersedes Arrhenius2 and will replace Arrhenius after Cantera 2.6. The new behavior can be forced in self-compiled Cantera installations by defining CT_NO_LEGACY_REACTIONS_26 via the 'no_legacy_reactions' option in SCons.

Definition at line 191 of file Arrhenius.h.

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 unique_ptr<MultiRateBase>(new 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:196

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 196 of file Arrhenius.h.

◆ type()

virtual const std::string type ( ) const

inlineoverridevirtual

String identifying reaction rate specialization.

Implements ReactionRate.

Reimplemented in Arrhenius2.

Definition at line 200 of file Arrhenius.h.

◆ evalRate()

double evalRate	(	double	logT,
		double	recipT
	)		const

inline

Evaluate reaction rate.

Definition at line 205 of file Arrhenius.h.

References ArrheniusBase::m_A, ArrheniusBase::m_b, and ArrheniusBase::m_Ea_R.

Referenced by FalloffRate::evalFromStruct().

◆ evalLog()

double evalLog	(	double	logT,
		double	recipT
	)		const

inline

Evaluate natural logarithm of the rate constant.

Definition at line 210 of file Arrhenius.h.

References ArrheniusBase::m_b, ArrheniusBase::m_Ea_R, and ArrheniusBase::m_logA.

◆ 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 218 of file Arrhenius.h.

References ReactionData::logT, ArrheniusBase::m_A, ArrheniusBase::m_b, ArrheniusBase::m_Ea_R, and ReactionData::recipT.

◆ 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 227 of file Arrhenius.h.

References ArrheniusBase::m_b, ArrheniusBase::m_Ea_R, and ReactionData::recipT.

◆ ArrheniusBase() [1/4]

ArrheniusBase ( )

Default constructor.

Definition at line 55 of file Arrhenius.cpp.

References ArrheniusBase::m_A_str.

◆ 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 64 of file Arrhenius.cpp.

◆ ArrheniusBase() [3/4]

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

inline

Constructor based on AnyValue content.

Definition at line 67 of file Arrhenius.h.

◆ ArrheniusBase() [4/4]

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

inlineexplicit

Definition at line 73 of file Arrhenius.h.

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

Arrhenius.h

Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ newMultiRate()

◆ type()

◆ evalRate()

◆ evalLog()

◆ evalFromStruct()

◆ ddTScaledFromStruct()

◆ ArrheniusBase() [1/4]

◆ ArrheniusBase() [2/4]

◆ ArrheniusBase() [3/4]

◆ ArrheniusBase() [4/4]