Base class for rate parameterizations that implement sticking coefficients. More...

#include <InterfaceRate.h>

Inheritance diagram for StickingCoverage:

Collaboration diagram for StickingCoverage:

Public Member Functions
void	setStickingParameters (const AnyMap &node)
	Perform object setup based on AnyMap node information. More...

void	getStickingParameters (AnyMap &node) const
	Store parameters needed to reconstruct an identical object. More...

bool	motzWiseCorrection () const
	Get flag indicating whether sticking rate uses the correction factor developed by Motz & Wise for reactions with high (near-unity) sticking coefficients. More...

void	setMotzWiseCorrection (bool motz_wise)
	Set flag for Motz & Wise correction factor. More...

std::string	stickingSpecies () const
	Get sticking species. More...

void	setStickingSpecies (const std::string &stickingSpecies)
	Set sticking species. More...

double	stickingOrder ()
	Get exponent applied to site density (sticking order) More...

void	setStickingOrder (double order)
	Set exponent applied to site density (sticking order) More...

double	stickingWeight ()
	Get the molecular weight of the sticking species. More...

void	setStickingWeight (double weight)
	Set the molecular weight of the sticking species. More...

void	setContext (const Reaction &rxn, const Kinetics &kin)
	Build rate-specific parameters based on Reaction and Kinetics context. More...

Public Member Functions inherited from InterfaceRateBase
void	setParameters (const AnyMap &node)
	Perform object setup based on AnyMap node information. More...

void	getParameters (AnyMap &node) const
	Store parameters needed to reconstruct an identical object. More...

void	setCoverageDependencies (const AnyMap &dependencies, const UnitSystem &units=UnitSystem())
	Set coverage dependencies based on AnyMap node information. More...

void	getCoverageDependencies (AnyMap &dependencies, bool asVector=false) const
	Store parameters needed to reconstruct coverage dependencies. More...

void	addCoverageDependence (const std::string &sp, double a, double m, double e)
	Add a coverage dependency for species sp, with exponential dependence a, power-law exponent m, and activation energy dependence e, where e is in Kelvin, that is, energy divided by the molar gas constant. More...

bool	exchangeCurrentDensityFormulation ()
	Boolean indicating whether rate uses exchange current density formulation. More...

void	setContext (const Reaction &rxn, const Kinetics &kin)
	Build rate-specific parameters based on Reaction and Kinetics context. More...

void	setSpecies (const std::vector< std::string > &species)
	Set association with an ordered list of all species associated with a given `Kinetics` object. More...

void	updateFromStruct (const InterfaceData &shared_data)
	Update reaction rate parameters. More...

double	voltageCorrection () const
	Calculate modifications for the forward reaction rate for interfacial charge transfer reactions. More...

bool	usesElectrochemistry ()
	Boolean indicating whether rate uses electrochemistry. More...

double	beta () const
	Return the charge transfer beta parameter. More...

double	siteDensity () const
	Return site density [kmol/m^2]. More...

void	setSiteDensity (double siteDensity)
	Set site density [kmol/m^2]. More...

Protected Attributes
bool	m_motzWise
	boolean indicating whether Motz & Wise correction is used More...

bool	m_explicitMotzWise
	Correction cannot be overriden by default. More...

std::string	m_stickingSpecies
	string identifying sticking species More...

bool	m_explicitSpecies
	Boolean flag. More...

double	m_surfaceOrder
	exponent applied to site density term More...

double	m_multiplier
	multiplicative factor in rate expression More...

double	m_factor
	cached factor More...

Protected Attributes inherited from InterfaceRateBase
double	m_siteDensity
	Site density [kmol/m^2]. More...

double	m_acov
	Coverage contribution to pre-exponential factor. More...

double	m_ecov
	Coverage contribution to activation energy. More...

double	m_mcov
	Coverage term in reaction rate. More...

bool	m_chargeTransfer
	Boolean indicating use of electrochemistry. More...

bool	m_exchangeCurrentDensityFormulation

double	m_beta
	Electrochemistry only. More...

double	m_deltaPotential_RT
	Normalized electric potential energy change. More...

double	m_deltaGibbs0_RT
	Normalized standard state Gibbs free energy change. More...

double	m_prodStandardConcentrations
	Products of standard concentrations. More...

std::map< size_t, size_t >	m_indices
	Map holding indices of coverage species. More...

std::vector< std::string >	m_cov
	Vector holding names of coverage species. More...

vector_fp	m_ac
	Vector holding coverage-specific exponential dependence. More...

vector_fp	m_ec
	Vector holding coverage-specific activation energy dependence. More...

vector_fp	m_mc
	Vector holding coverage-specific power-law exponents. More...

Detailed Description

Base class for rate parameterizations that implement sticking coefficients.

The StickingCoverage class enhances Coverage to accommodate sticking coefficients.

Definition at line 257 of file InterfaceRate.h.

Constructor & Destructor Documentation

◆ StickingCoverage()

StickingCoverage ( )

Definition at line 288 of file InterfaceRate.cpp.

Member Function Documentation

◆ setStickingParameters()

void setStickingParameters ( const AnyMap & node )

Perform object setup based on AnyMap node information.

Parameters

node	Sticking coefficient parameters

Definition at line 299 of file InterfaceRate.cpp.

References AnyMap::getBool(), AnyMap::getString(), AnyMap::hasKey(), StickingCoverage::m_explicitMotzWise, StickingCoverage::m_explicitSpecies, StickingCoverage::m_motzWise, and StickingCoverage::m_stickingSpecies.

◆ getStickingParameters()

void getStickingParameters ( AnyMap & node ) const

Store parameters needed to reconstruct an identical object.

Parameters

node	Sticking coefficient parameters

Definition at line 307 of file InterfaceRate.cpp.

References StickingCoverage::m_explicitMotzWise, StickingCoverage::m_explicitSpecies, StickingCoverage::m_motzWise, and StickingCoverage::m_stickingSpecies.

◆ motzWiseCorrection()

bool motzWiseCorrection ( ) const

inline

Get flag indicating whether sticking rate uses the correction factor developed by Motz & Wise for reactions with high (near-unity) sticking coefficients.

Defaults to 'false'.

Definition at line 273 of file InterfaceRate.h.

References StickingCoverage::m_motzWise.

◆ setMotzWiseCorrection()

void setMotzWiseCorrection ( bool motz_wise )

inline

Set flag for Motz & Wise correction factor.

Definition at line 278 of file InterfaceRate.h.

References StickingCoverage::m_explicitMotzWise, and StickingCoverage::m_motzWise.

◆ stickingSpecies()

std::string stickingSpecies ( ) const

inline

Get sticking species.

Definition at line 284 of file InterfaceRate.h.

References StickingCoverage::m_stickingSpecies.

Referenced by StickingCoverage::setStickingSpecies().

◆ setStickingSpecies()

void setStickingSpecies ( const std::string & stickingSpecies )

inline

Set sticking species.

For reactions with multiple non-surface species, the sticking species needs to be explicitly identified. Note that species have to be specified prior to adding a reaction to a Kinetics object.

Definition at line 294 of file InterfaceRate.h.

References StickingCoverage::m_explicitSpecies, StickingCoverage::m_stickingSpecies, and StickingCoverage::stickingSpecies().

◆ stickingOrder()

double stickingOrder ( )

inline

Get exponent applied to site density (sticking order)

Definition at line 300 of file InterfaceRate.h.

References StickingCoverage::m_surfaceOrder.

◆ setStickingOrder()

void setStickingOrder ( double order )

inline

Set exponent applied to site density (sticking order)

This method is used for testing purposes only as the value is determined automatically by setContext.

Warning: This method is an experimental part of the Cantera API and may be changed or removed without notice.

Definition at line 312 of file InterfaceRate.h.

References StickingCoverage::m_surfaceOrder.

◆ stickingWeight()

double stickingWeight ( )

inline

Get the molecular weight of the sticking species.

Definition at line 317 of file InterfaceRate.h.

References Cantera::GasConstant, StickingCoverage::m_multiplier, and Cantera::Pi.

◆ setStickingWeight()

void setStickingWeight ( double weight )

inline

Set the molecular weight of the sticking species.

This method is used for testing purposes only as the value is determined automatically by setContext.

Warning: This method is an experimental part of the Cantera API and may be changed or removed without notice.

Definition at line 329 of file InterfaceRate.h.

References Cantera::GasConstant, StickingCoverage::m_multiplier, and Cantera::Pi.

◆ setContext()

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

Build rate-specific parameters based on Reaction and Kinetics context.

Parameters

rxn	Reaction associated with the sticking coefficient
kin	Kinetics object associated with the sticking coefficient Parameters can be accessed using the method stickingSpecies, stickingOrder and stickingWeight.

Definition at line 317 of file InterfaceRate.cpp.

References Reaction::equation(), Cantera::GasConstant, AnyMap::getBool(), Cantera::getValue(), Reaction::input, ThermoPhase::input(), Kinetics::kineticsSpeciesIndex(), StickingCoverage::m_explicitMotzWise, StickingCoverage::m_motzWise, StickingCoverage::m_multiplier, InterfaceRateBase::m_siteDensity, StickingCoverage::m_stickingSpecies, StickingCoverage::m_surfaceOrder, Phase::molecularWeight(), Reaction::orders, ThermoPhase::phaseOfMatter(), Cantera::Pi, Reaction::reactants, Kinetics::reactionPhaseIndex(), Phase::speciesIndex(), Kinetics::speciesPhaseIndex(), ThermoPhase::standardConcentration(), Kinetics::surfacePhaseIndex(), and Kinetics::thermo().

Member Data Documentation

◆ m_motzWise

bool m_motzWise

protected

boolean indicating whether Motz & Wise correction is used

Definition at line 341 of file InterfaceRate.h.

Referenced by StickingRate< RateType, DataType >::evalFromStruct(), StickingCoverage::getStickingParameters(), StickingCoverage::motzWiseCorrection(), StickingCoverage::setContext(), StickingCoverage::setMotzWiseCorrection(), and StickingCoverage::setStickingParameters().

◆ m_explicitMotzWise

bool m_explicitMotzWise

protected

Correction cannot be overriden by default.

Definition at line 342 of file InterfaceRate.h.

Referenced by StickingCoverage::getStickingParameters(), StickingCoverage::setContext(), StickingCoverage::setMotzWiseCorrection(), and StickingCoverage::setStickingParameters().

◆ m_stickingSpecies

std::string m_stickingSpecies

protected

string identifying sticking species

Definition at line 343 of file InterfaceRate.h.

Referenced by StickingCoverage::getStickingParameters(), StickingCoverage::setContext(), StickingCoverage::setStickingParameters(), StickingCoverage::setStickingSpecies(), and StickingCoverage::stickingSpecies().

◆ m_explicitSpecies

bool m_explicitSpecies

protected

Boolean flag.

Definition at line 344 of file InterfaceRate.h.

Referenced by StickingCoverage::getStickingParameters(), StickingCoverage::setStickingParameters(), and StickingCoverage::setStickingSpecies().

◆ m_surfaceOrder

double m_surfaceOrder

protected

exponent applied to site density term

Definition at line 345 of file InterfaceRate.h.

Referenced by StickingCoverage::setContext(), StickingCoverage::setStickingOrder(), StickingCoverage::stickingOrder(), and StickingRate< RateType, DataType >::updateFromStruct().

◆ m_multiplier

double m_multiplier

protected

multiplicative factor in rate expression

Definition at line 346 of file InterfaceRate.h.

Referenced by StickingRate< RateType, DataType >::evalFromStruct(), StickingCoverage::setContext(), StickingCoverage::setStickingWeight(), and StickingCoverage::stickingWeight().

◆ m_factor

double m_factor

protected

cached factor

Definition at line 347 of file InterfaceRate.h.

Referenced by StickingRate< RateType, DataType >::evalFromStruct(), and StickingRate< RateType, DataType >::updateFromStruct().

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

Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ StickingCoverage()

Member Function Documentation

◆ setStickingParameters()

◆ getStickingParameters()

◆ motzWiseCorrection()

◆ setMotzWiseCorrection()

◆ stickingSpecies()

◆ setStickingSpecies()

◆ stickingOrder()

◆ setStickingOrder()

◆ stickingWeight()

◆ setStickingWeight()

◆ setContext()

Member Data Documentation

◆ m_motzWise

◆ m_explicitMotzWise

◆ m_stickingSpecies

◆ m_explicitSpecies

◆ m_surfaceOrder

◆ m_multiplier

◆ m_factor