Cantera 2.6.0

Public Member Functions | Protected Attributes | List of all members
StickingCoverage Class Reference

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

`#include <InterfaceRate.h>`

Inheritance diagram for StickingCoverage:
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Collaboration diagram for StickingCoverage:
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## 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:

- InterfaceRate.h
- InterfaceRate.cpp