InterfaceRate.h Source File#
InterfaceRate.h
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Header for Blowers-Masel reaction rates.
A map of string keys to values whose type can vary at runtime.
Definition AnyMap.h:427
Base class for rate parameterizations that involve interfaces.
Definition InterfaceRate.h:93
void setCoverageDependencies(const AnyMap &dependencies, const UnitSystem &units=UnitSystem())
Set coverage dependencies based on AnyMap node information.
Definition InterfaceRate.cpp:136
vector< pair< size_t, double > > m_stoichCoeffs
Pairs of species index and multipliers to calculate enthalpy change.
Definition InterfaceRate.h:255
vector< double > m_ac
Vector holding coverage-specific exponential dependence.
Definition InterfaceRate.h:245
void setParameters(const AnyMap &node)
Perform object setup based on AnyMap node information.
Definition InterfaceRate.cpp:106
void setSpecies(const vector< string > &species)
Set association with an ordered list of all species associated with a given Kinetics object.
Definition InterfaceRate.cpp:214
double m_prodStandardConcentrations
Products of standard concentrations.
Definition InterfaceRate.h:239
double m_deltaGibbs0_RT
Normalized standard state Gibbs free energy change.
Definition InterfaceRate.h:238
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,...
Definition InterfaceRate.cpp:199
void getCoverageDependencies(AnyMap &dependencies) const
Store parameters needed to reconstruct coverage dependencies.
Definition InterfaceRate.cpp:180
bool exchangeCurrentDensityFormulation()
Boolean indicating whether rate uses exchange current density formulation.
Definition InterfaceRate.h:122
bool usesElectrochemistry()
Boolean indicating whether rate uses electrochemistry.
Definition InterfaceRate.h:195
vector< double > m_mc
Vector holding coverage-specific power-law exponents.
Definition InterfaceRate.h:251
map< size_t, size_t > m_indices
Map from coverage dependencies stored in this object to the index of the coverage species in the Kine...
Definition InterfaceRate.h:243
vector< pair< size_t, double > > m_netCharges
Pairs of phase index and net electric charges (same order as m_stoichCoeffs)
Definition InterfaceRate.h:258
void getParameters(AnyMap &node) const
Store parameters needed to reconstruct an identical object.
Definition InterfaceRate.cpp:119
vector< vector< double > > m_ec
Vector holding coverage-specific activation energy dependence as a 5-membered array of polynomial coe...
Definition InterfaceRate.h:249
void setContext(const Reaction &rxn, const Kinetics &kin)
Build rate-specific parameters based on Reaction and Kinetics context.
Definition InterfaceRate.cpp:279
double voltageCorrection() const
Calculate modifications for the forward reaction rate for interfacial charge transfer reactions.
Definition InterfaceRate.h:160
void updateFromStruct(const InterfaceData &shared_data)
Update reaction rate parameters.
Definition InterfaceRate.cpp:228
double m_deltaPotential_RT
Normalized electric potential energy change.
Definition InterfaceRate.h:237
A class template for interface reaction rate specifications.
Definition InterfaceRate.h:365
double ddTScaledFromStruct(const DataType &shared_data) const
Evaluate derivative of reaction rate with respect to temperature divided by reaction rate.
Definition InterfaceRate.h:428
InterfaceRate(const AnyMap &node, const UnitStack &rate_units)
Constructor based on AnyMap content.
Definition InterfaceRate.h:373
void updateFromStruct(const DataType &shared_data)
Update reaction rate parameters.
Definition InterfaceRate.h:407
void addCoverageDependence(const string &sp, double a, double m, const vector< double > &e) override
Add a coverage dependency for species sp, with exponential dependence a, power-law exponent m,...
Definition InterfaceRate.h:441
double evalFromStruct(const DataType &shared_data) const
Evaluate reaction rate.
Definition InterfaceRate.h:416
An error indicating that an unimplemented function has been called.
Definition ctexceptions.h:195
Abstract base class which stores data about a reaction and its rate parameterization so that it can b...
Definition Reaction.h:25
Base class for rate parameterizations that implement sticking coefficients.
Definition InterfaceRate.h:268
void setStickingParameters(const AnyMap &node)
Perform object setup based on AnyMap node information.
Definition InterfaceRate.cpp:316
void setStickingWeight(double weight)
Set the molecular weight of the sticking species.
Definition InterfaceRate.h:339
void setStickingOrder(double order)
Set exponent applied to site density (sticking order)
Definition InterfaceRate.h:322
void setMotzWiseCorrection(bool motz_wise)
Set flag for Motz & Wise correction factor.
Definition InterfaceRate.h:288
void getStickingParameters(AnyMap &node) const
Store parameters needed to reconstruct an identical object.
Definition InterfaceRate.cpp:324
bool m_motzWise
boolean indicating whether Motz & Wise correction is used
Definition InterfaceRate.h:351
void setContext(const Reaction &rxn, const Kinetics &kin)
Build rate-specific parameters based on Reaction and Kinetics context.
Definition InterfaceRate.cpp:334
double stickingWeight()
Get the molecular weight of the sticking species.
Definition InterfaceRate.h:327
bool motzWiseCorrection() const
Get flag indicating whether sticking rate uses the correction factor developed by Motz & Wise for rea...
Definition InterfaceRate.h:283
void setStickingSpecies(const string &stickingSpecies)
Set sticking species.
Definition InterfaceRate.h:304
double stickingOrder()
Get exponent applied to site density (sticking order)
Definition InterfaceRate.h:310
A class template for interface sticking rate specifications.
Definition InterfaceRate.h:462
double ddTScaledFromStruct(const DataType &shared_data) const
Evaluate derivative of reaction rate with respect to temperature divided by reaction rate.
Definition InterfaceRate.h:571
StickingRate(const AnyMap &node, const UnitStack &rate_units)
Constructor based on AnyMap content.
Definition InterfaceRate.h:470
void updateFromStruct(const DataType &shared_data)
Update reaction rate parameters.
Definition InterfaceRate.h:544
double evalFromStruct(const DataType &shared_data) const
Evaluate reaction rate.
Definition InterfaceRate.h:554
Base class for a phase with thermodynamic properties.
Definition ThermoPhase.h:390
A representation of the units associated with a dimensional quantity.
Definition Units.h:35
void fmt_append(fmt::memory_buffer &b, Args... args)
Versions 6.2.0 and 6.2.1 of fmtlib do not include this define before they include windows....
Definition fmt.h:29
This file contains definitions for utility functions and text for modules, inputfiles and logging,...
void warn_user(const string &method, const string &msg, const Args &... args)
Print a user warning raised from method as CanteraWarning.
Definition global.h:267
Data container holding shared data specific to BlowersMaselRate.
Definition BlowersMaselRate.h:20
void update(double T) override
Update data container based on temperature T
Definition BlowersMaselRate.cpp:14
Data container holding shared data for reaction rate specification with interfaces.
Definition InterfaceRate.h:30
bool update(const ThermoPhase &bulk, const Kinetics &kin) override
Update data container based on thermodynamic phase state.
Definition InterfaceRate.cpp:44
void resize(size_t nSpecies, size_t nReactions, size_t nPhases) override
Update number of species, reactions and phases.
Definition InterfaceRate.h:43
vector< double > standardChemPotentials
standard state chemical potentials
Definition InterfaceRate.h:58
#define CT_DEFINE_HAS_MEMBER(detector_name, func_name)
A macro for generating member function detectors, which can then be used in combination with if const...
Definition utilities.h:205
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