Cantera  3.1.0a1
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Base class for rate parameterizations that implement sticking coefficients. More...

#include <InterfaceRate.h>

Inheritance diagram for StickingCoverage:
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Detailed Description

Base class for rate parameterizations that implement sticking coefficients.

The StickingCoverage class enhances Coverage to accommodate sticking coefficients.

Definition at line 267 of file InterfaceRate.h.

Public Member Functions

void setStickingParameters (const AnyMap &node)
 Perform object setup based on AnyMap node information.
 
void getStickingParameters (AnyMap &node) const
 Store parameters needed to reconstruct an identical object.
 
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.
 
void setMotzWiseCorrection (bool motz_wise)
 Set flag for Motz & Wise correction factor.
 
string stickingSpecies () const
 Get sticking species.
 
void setStickingSpecies (const string &stickingSpecies)
 Set sticking species.
 
double stickingOrder ()
 Get exponent applied to site density (sticking order)
 
void setStickingOrder (double order)
 Set exponent applied to site density (sticking order)
 
double stickingWeight ()
 Get the molecular weight of the sticking species.
 
void setStickingWeight (double weight)
 Set the molecular weight of the sticking species.
 
void setContext (const Reaction &rxn, const Kinetics &kin)
 Build rate-specific parameters based on Reaction and Kinetics context.
 
- Public Member Functions inherited from InterfaceRateBase
void setParameters (const AnyMap &node)
 Perform object setup based on AnyMap node information.
 
void getParameters (AnyMap &node) const
 Store parameters needed to reconstruct an identical object.
 
void setCoverageDependencies (const AnyMap &dependencies, const UnitSystem &units=UnitSystem())
 Set coverage dependencies based on AnyMap node information.
 
void getCoverageDependencies (AnyMap &dependencies) const
 Store parameters needed to reconstruct coverage dependencies.
 
virtual void addCoverageDependence (const string &sp, double a, double m, const vector< 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.
 
bool exchangeCurrentDensityFormulation ()
 Boolean indicating whether rate uses exchange current density formulation.
 
void setContext (const Reaction &rxn, const Kinetics &kin)
 Build rate-specific parameters based on Reaction and Kinetics context.
 
void setSpecies (const vector< string > &species)
 Set association with an ordered list of all species associated with a given Kinetics object.
 
void updateFromStruct (const InterfaceData &shared_data)
 Update reaction rate parameters.
 
double voltageCorrection () const
 Calculate modifications for the forward reaction rate for interfacial charge transfer reactions.
 
bool usesElectrochemistry ()
 Boolean indicating whether rate uses electrochemistry.
 
double beta () const
 Return the charge transfer beta parameter.
 
double siteDensity () const
 Return site density [kmol/m^2].
 
void setSiteDensity (double siteDensity)
 Set site density [kmol/m^2].
 

Protected Attributes

bool m_motzWise
 boolean indicating whether Motz & Wise correction is used
 
bool m_explicitMotzWise
 Correction cannot be overriden by default.
 
string m_stickingSpecies
 string identifying sticking species
 
bool m_explicitSpecies
 Boolean flag.
 
double m_surfaceOrder
 exponent applied to site density term
 
double m_multiplier
 multiplicative factor in rate expression
 
double m_factor
 cached factor
 
- Protected Attributes inherited from InterfaceRateBase
double m_siteDensity
 Site density [kmol/m^2].
 
double m_acov
 Coverage contribution to pre-exponential factor.
 
double m_ecov
 Coverage contribution to activation energy.
 
double m_mcov
 Coverage term in reaction rate.
 
bool m_chargeTransfer
 Boolean indicating use of electrochemistry.
 
bool m_exchangeCurrentDensityFormulation
 
double m_beta
 Electrochemistry only.
 
double m_deltaPotential_RT
 Normalized electric potential energy change.
 
double m_deltaGibbs0_RT
 Normalized standard state Gibbs free energy change.
 
double m_prodStandardConcentrations
 Products of standard concentrations.
 
map< size_t, size_t > m_indices
 Map from coverage dependencies stored in this object to the index of the coverage species in the Kinetics object.
 
vector< string > m_cov
 Vector holding names of coverage species.
 
vector< double > m_ac
 Vector holding coverage-specific exponential dependence.
 
vector< vector< double > > m_ec
 Vector holding coverage-specific activation energy dependence as a 5-membered array of polynomial coeffcients starting from 0th-order to 4th-order coefficients.
 
vector< bool > m_lindep
 Vector holding boolean for linear dependence.
 
vector< double > m_mc
 Vector holding coverage-specific power-law exponents.
 

Constructor & Destructor Documentation

◆ StickingCoverage()

Definition at line 305 of file InterfaceRate.cpp.

Member Function Documentation

◆ setStickingParameters()

void setStickingParameters ( const AnyMap node)

Perform object setup based on AnyMap node information.

Parameters
nodeSticking coefficient parameters

Definition at line 316 of file InterfaceRate.cpp.

◆ getStickingParameters()

void getStickingParameters ( AnyMap node) const

Store parameters needed to reconstruct an identical object.

Parameters
nodeSticking coefficient parameters

Definition at line 324 of file InterfaceRate.cpp.

◆ 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 283 of file InterfaceRate.h.

◆ setMotzWiseCorrection()

void setMotzWiseCorrection ( bool  motz_wise)
inline

Set flag for Motz & Wise correction factor.

Definition at line 288 of file InterfaceRate.h.

◆ stickingSpecies()

string stickingSpecies ( ) const
inline

Get sticking species.

Definition at line 294 of file InterfaceRate.h.

◆ setStickingSpecies()

void setStickingSpecies ( const 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 304 of file InterfaceRate.h.

◆ stickingOrder()

double stickingOrder ( )
inline

Get exponent applied to site density (sticking order)

Definition at line 310 of file InterfaceRate.h.

◆ setStickingOrder()

void setStickingOrder ( double  order)
inline

Set exponent applied to site density (sticking order)

Note
This method is used for internal 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 322 of file InterfaceRate.h.

◆ stickingWeight()

double stickingWeight ( )
inline

Get the molecular weight of the sticking species.

Definition at line 327 of file InterfaceRate.h.

◆ setStickingWeight()

void setStickingWeight ( double  weight)
inline

Set the molecular weight of the sticking species.

Note
This method is used for internal 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 339 of file InterfaceRate.h.

◆ setContext()

void setContext ( const Reaction rxn,
const Kinetics kin 
)

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

Parameters
rxnReaction associated with the sticking coefficient
kinKinetics object associated with the sticking coefficient Parameters can be accessed using the method stickingSpecies, stickingOrder and stickingWeight.

Definition at line 334 of file InterfaceRate.cpp.

Member Data Documentation

◆ m_motzWise

bool m_motzWise
protected

boolean indicating whether Motz & Wise correction is used

Definition at line 351 of file InterfaceRate.h.

◆ m_explicitMotzWise

bool m_explicitMotzWise
protected

Correction cannot be overriden by default.

Definition at line 352 of file InterfaceRate.h.

◆ m_stickingSpecies

string m_stickingSpecies
protected

string identifying sticking species

Definition at line 353 of file InterfaceRate.h.

◆ m_explicitSpecies

bool m_explicitSpecies
protected

Boolean flag.

Definition at line 354 of file InterfaceRate.h.

◆ m_surfaceOrder

double m_surfaceOrder
protected

exponent applied to site density term

Definition at line 355 of file InterfaceRate.h.

◆ m_multiplier

double m_multiplier
protected

multiplicative factor in rate expression

Definition at line 356 of file InterfaceRate.h.

◆ m_factor

double m_factor
protected

cached factor

Definition at line 357 of file InterfaceRate.h.


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