A kinetics manager for heterogeneous reaction mechanisms. More...

#include <ElectrodeKinetics.h>

Inheritance diagram for ElectrodeKinetics:

Collaboration diagram for ElectrodeKinetics:

Public Member Functions
	ElectrodeKinetics (thermo_t *thermo=0)
	Constructor. More...

virtual	~ElectrodeKinetics ()
	Destructor. More...

	ElectrodeKinetics (const ElectrodeKinetics &right)
	Copy Constructor. More...

ElectrodeKinetics &	operator= (const ElectrodeKinetics &right)
	Assignment operator. More...

virtual Kinetics *	duplMyselfAsKinetics (const std::vector< thermo_t * > &tpVector) const
	Duplication function. More...

virtual int	type () const
	Identifies the kinetics manager type. More...

void	identifyMetalPhase ()
	Identify the metal phase and the electrons species. More...

virtual void	updateROP ()
	Internal routine that updates the Rates of Progress of the reactions. More...

virtual void	determineFwdOrdersBV (ReactionData &rdata, std::vector< doublereal > &fwdFullorders)

double	calcForwardROP_BV (size_t irxn, size_t iBeta, double ioc, double nStoich, double nu, doublereal ioNet)

double	calcForwardROP_BV_NoAct (size_t irxn, size_t iBeta, double ioc, double nStoich, double nu, doublereal ioNet)

bool	getExchangeCurrentDensityFormulation (size_t irxn, doublereal &nStoich, doublereal &OCV, doublereal &io, doublereal &overPotential, doublereal &beta, doublereal &resistance)

double	openCircuitVoltage (size_t irxn)
	Calculate the open circuit voltage of a given reaction. More...

double	calcCurrentDensity (double nu, double nStoich, double io, double beta, double temp, doublereal resistivity=0.0) const

double	solveCurrentRes (doublereal nu, doublereal nStoich, doublereal ioc, doublereal beta, doublereal temp, doublereal resistivity=0.0, int iprob=0) const

virtual void	init ()
	Prepare the class for the addition of reactions. More...

virtual void	finalize ()
	Finish adding reactions and prepare for use. More...

Public Member Functions inherited from InterfaceKinetics
	InterfaceKinetics (thermo_t *thermo=0)
	Constructor. More...

virtual	~InterfaceKinetics ()
	Destructor. More...

	InterfaceKinetics (const InterfaceKinetics &right)
	Copy Constructor. More...

InterfaceKinetics &	operator= (const InterfaceKinetics &right)
	Assignment operator. More...

void	setElectricPotential (int n, doublereal V)
	Set the electric potential in the nth phase. More...

void	_update_rates_T ()
	Update properties that depend on temperature. More...

void	_update_rates_phi ()
	Update properties that depend on the electric potential. More...

void	_update_rates_C ()
	Update properties that depend on the species mole fractions and/or concentration,. More...

void	advanceCoverages (doublereal tstep)
	Advance the surface coverages in time. More...

void	solvePseudoSteadyStateProblem (int ifuncOverride=-1, doublereal timeScaleOverride=1.0)
	Solve for the pseudo steady-state of the surface problem. More...

void	setIOFlag (int ioFlag)

void	checkPartialEquil ()

virtual void	updateMu0 ()
	Update the standard state chemical potentials and species equilibrium constant entries. More...

size_t	reactionNumber () const
	Number of reactions in the mechanism. More...

void	updateKc ()
	Update the equilibrium constants and stored electrochemical potentials in molar units for all reversible reactions and for all species. More...

void	applyVoltageKfwdCorrection (doublereal *const kfwd)
	Apply modifications for the forward reaction rate for interfacial charge transfer reactions. More...

void	convertExchangeCurrentDensityFormulation (doublereal *const kfwd)
	When an electrode reaction rate is optionally specified in terms of its exchange current density, adjust kfwd to the standard reaction rate constant form and units. More...

void	setPhaseExistence (const size_t iphase, const int exists)
	Set the existence of a phase in the reaction object. More...

void	setPhaseStability (const size_t iphase, const int isStable)
	Set the stability of a phase in the reaction object. More...

int	phaseExistence (const size_t iphase) const
	Gets the phase existence int for the ith phase. More...

int	phaseStability (const size_t iphase) const
	Gets the phase stability int for the ith phase. More...

virtual void	determineFwdOrdersBV (ElectrochemicalReaction &r, vector_fp &fwdFullorders)

virtual void	getEquilibriumConstants (doublereal *kc)
	Equilibrium constant for all reactions including the voltage term. More...

void	updateExchangeCurrentQuantities ()
	values needed to convert from exchange current density to surface reaction rate. More...

virtual void	getDeltaGibbs (doublereal *deltaG)
	Return the vector of values for the reaction Gibbs free energy change. More...

virtual void	getDeltaElectrochemPotentials (doublereal *deltaM)
	Return the vector of values for the reaction electrochemical free energy change. More...

virtual void	getDeltaEnthalpy (doublereal *deltaH)
	Return the vector of values for the reactions change in enthalpy. More...

virtual void	getDeltaEntropy (doublereal *deltaS)
	Return the vector of values for the reactions change in entropy. More...

virtual void	getDeltaSSGibbs (doublereal *deltaG)
	Return the vector of values for the reaction standard state Gibbs free energy change. More...

virtual void	getDeltaSSEnthalpy (doublereal *deltaH)
	Return the vector of values for the change in the standard state enthalpies of reaction. More...

virtual void	getDeltaSSEntropy (doublereal *deltaS)
	Return the vector of values for the change in the standard state entropies for each reaction. More...

virtual void	getActivityConcentrations (doublereal *const conc)
	Get the vector of activity concentrations used in the kinetics object. More...

doublereal	electrochem_beta (size_t irxn) const
	Return the charge transfer rxn Beta parameter for the ith reaction. More...

virtual bool	isReversible (size_t i)
	True if reaction i has been declared to be reversible. More...

virtual void	getFwdRateConstants (doublereal *kfwd)
	Return the forward rate constants. More...

virtual void	getRevRateConstants (doublereal *krev, bool doIrreversible=false)
	Return the reverse rate constants. More...

virtual void	addPhase (thermo_t &thermo)
	Add a phase to the kinetics manager object. More...

virtual void	addReaction (ReactionData &r)
	Add a single reaction to the mechanism. More...

virtual bool	addReaction (shared_ptr< Reaction > r)
	Add a single reaction to the mechanism. More...

virtual void	modifyReaction (size_t i, shared_ptr< Reaction > rNew)
	Modify the rate expression associated with a reaction. More...

virtual bool	ready () const
	Returns true if the kinetics manager has been properly initialized and finalized. More...

Public Member Functions inherited from Kinetics
void	incrementRxnCount ()
	Increment the number of reactions in the mechanism by one. More...

virtual std::pair< size_t, size_t >	checkDuplicates (bool throw_err=true) const
	Check for duplicate reactions. More...

void	selectPhase (const doublereal data, const thermo_t phase, doublereal *phase_data)

	Kinetics ()
	Default constructor. More...

virtual	~Kinetics ()
	Destructor. More...

	Kinetics (const Kinetics &)
	Copy Constructor for the Kinetics object. More...

Kinetics &	operator= (const Kinetics &right)
	Assignment operator. More...

virtual void	assignShallowPointers (const std::vector< thermo_t * > &tpVector)
	Reassign the pointers within the Kinetics object. More...

size_t	nReactions () const
	Number of reactions in the reaction mechanism. More...

void	checkReactionIndex (size_t m) const
	Check that the specified reaction index is in range Throws an exception if i is greater than nReactions() More...

void	checkReactionArraySize (size_t ii) const
	Check that an array size is at least nReactions() Throws an exception if ii is less than nReactions(). More...

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1. More...

void	checkSpeciesArraySize (size_t mm) const
	Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More...

size_t	nPhases () const
	The number of phases participating in the reaction mechanism. More...

void	checkPhaseIndex (size_t m) const
	Check that the specified phase index is in range Throws an exception if m is greater than nPhases() More...

void	checkPhaseArraySize (size_t mm) const
	Check that an array size is at least nPhases() Throws an exception if mm is less than nPhases(). More...

size_t	phaseIndex (const std::string &ph)
	Return the phase index of a phase in the list of phases defined within the object. More...

size_t	surfacePhaseIndex ()
	This returns the integer index of the phase which has ThermoPhase type cSurf. More...

size_t	reactionPhaseIndex ()
	Phase where the reactions occur. More...

thermo_t &	thermo (size_t n=0)
	This method returns a reference to the nth ThermoPhase object defined in this kinetics mechanism. More...

const thermo_t &	thermo (size_t n=0) const

size_t	nTotalSpecies () const
	The total number of species in all phases participating in the kinetics mechanism. More...

size_t	kineticsSpeciesIndex (size_t k, size_t n) const
	The location of species k of phase n in species arrays. More...

std::string	kineticsSpeciesName (size_t k) const
	Return the name of the kth species in the kinetics manager. More...

size_t	kineticsSpeciesIndex (const std::string &nm) const
	This routine will look up a species number based on the input std::string nm. More...

size_t	kineticsSpeciesIndex (const std::string &nm, const std::string &ph) const
	This routine will look up a species number based on the input std::string nm. More...

thermo_t &	speciesPhase (const std::string &nm)
	This function looks up the name of a species and returns a reference to the ThermoPhase object of the phase where the species resides. More...

thermo_t &	speciesPhase (size_t k)
	This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the species' owning ThermoPhase object. More...

size_t	speciesPhaseIndex (size_t k)
	This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the index of the phase owning the species. More...

virtual void	getFwdRatesOfProgress (doublereal *fwdROP)
	Return the forward rates of progress of the reactions. More...

virtual void	getRevRatesOfProgress (doublereal *revROP)
	Return the Reverse rates of progress of the reactions. More...

virtual void	getNetRatesOfProgress (doublereal *netROP)
	Net rates of progress. More...

virtual void	getReactionDelta (const doublereal property, doublereal deltaProperty)
	Change in species properties. More...

virtual void	getRevReactionDelta (const doublereal g, doublereal dg)
	Given an array of species properties 'g', return in array 'dg' the change in this quantity in the reversible reactions. More...

virtual void	getCreationRates (doublereal *cdot)
	Species creation rates [kmol/m^3/s or kmol/m^2/s]. More...

virtual void	getDestructionRates (doublereal *ddot)
	Species destruction rates [kmol/m^3/s or kmol/m^2/s]. More...

virtual void	getNetProductionRates (doublereal *wdot)
	Species net production rates [kmol/m^3/s or kmol/m^2/s]. More...

virtual double	reactantStoichCoeff (size_t k, size_t i) const
	Stoichiometric coefficient of species k as a reactant in reaction i. More...

virtual double	productStoichCoeff (size_t k, size_t i) const
	Stoichiometric coefficient of species k as a product in reaction i. More...

virtual doublereal	reactantOrder (size_t k, size_t i) const
	Reactant order of species k in reaction i. More...

virtual doublereal	productOrder (int k, int i) const
	product Order of species k in reaction i. More...

virtual const std::vector < size_t > &	reactants (size_t i) const
	Returns a read-only reference to the vector of reactant index numbers for reaction i. More...

virtual const std::vector < size_t > &	products (size_t i) const
	Returns a read-only reference to the vector of product index numbers for reaction i. More...

virtual int	reactionType (size_t i) const
	Flag specifying the type of reaction. More...

const std::string &	reactionString (size_t i) const
	Return a string representing the reaction. More...

const std::string &	reactantString (size_t i) const
	Returns a string containing the reactants side of the reaction equation. More...

const std::string &	productString (size_t i) const
	Returns a string containing the products side of the reaction equation. More...

shared_ptr< Reaction >	reaction (size_t i)
	Return the Reaction object for reaction i. More...

void	skipUndeclaredSpecies (bool skip)
	Determine behavior when adding a new reaction that contains species not defined in any of the phases associated with this kinetics manager. More...

void	skipUndeclaredThirdBodies (bool skip)
	Determine behavior when adding a new reaction that contains third-body efficiencies for species not defined in any of the phases associated with this kinetics manager. More...

virtual void	installReagents (const ReactionData &r)

virtual void	installGroups (size_t irxn, const std::vector< grouplist_t > &r, const std::vector< grouplist_t > &p)

virtual const std::vector < grouplist_t > &	reactantGroups (size_t i)

virtual const std::vector < grouplist_t > &	productGroups (size_t i)

doublereal	multiplier (size_t i) const
	The current value of the multiplier for reaction i. More...

virtual void	setMultiplier (size_t i, doublereal f)
	Set the multiplier for reaction i to f. More...

Public Attributes
std::vector< RxnMolChange * >	rmcVector
	Vector of additional information about each reaction. More...

Protected Attributes
size_t	metalPhaseIndex_
	Index of the metal phase in the list of phases for this kinetics object. This is the electron phase. More...

size_t	solnPhaseIndex_
	Index of the solution phase in the list of phases for this surface. More...

size_t	kElectronIndex_
	Index of the electrons species in the list of species for this surface kinetics, if none set it to -1. More...

Protected Attributes inherited from InterfaceKinetics
vector_fp	m_grt
	Temporary work vector of length m_kk. More...

std::vector< size_t >	m_revindex
	List of reactions numbers which are reversible reactions. More...

Rate1< SurfaceArrhenius >	m_rates
	Templated class containing the vector of reactions for this interface. More...

bool	m_redo_rates

std::vector< size_t >	m_irrev
	Vector of irreversible reaction numbers. More...

size_t	m_nirrev
	Number of irreversible reactions in the mechanism. More...

size_t	m_nrev
	Number of reversible reactions in the mechanism. More...

vector_fp	m_conc
	Array of concentrations for each species in the kinetics mechanism. More...

vector_fp	m_actConc
	Array of activity concentrations for each species in the kinetics object. More...

vector_fp	m_mu0
	Vector of standard state chemical potentials for all species. More...

vector_fp	m_mu
	Vector of chemical potentials for all species. More...

vector_fp	m_mu0_Kc
	Vector of standard state electrochemical potentials modified by a standard concentration term. More...

vector_fp	m_phi
	Vector of phase electric potentials. More...

vector_fp	m_pot
	Vector of potential energies due to Voltages. More...

vector_fp	deltaElectricEnergy_
	Storage for the net electric energy change due to reaction. More...

vector_fp	m_E
	Vector of raw activation energies for the reactions. More...

SurfPhase *	m_surf
	Pointer to the single surface phase. More...

ImplicitSurfChem *	m_integrator
	Pointer to the Implicit surface chemistry object. More...

vector_fp	m_beta
	Electrochemical transfer coefficient for the forward direction. More...

std::vector< size_t >	m_ctrxn
	Vector of reaction indexes specifying the id of the current transfer reactions in the mechanism. More...

std::vector< size_t >	m_ctrxn_BVform
	Vector of Reactions which follow the Butler-Volmer methodology for specifying the exchange current density first. More...

vector_int	m_ctrxn_ecdf
	Vector of booleans indicating whether the charge transfer reaction rate constant is described by an exchange current density rate constant expression. More...

std::vector< RxnOrders * >	m_ctrxn_ROPOrdersList_
	Vector of booleans indicating whether the charge transfer reaction rate constant is described by an exchange current density rate constant expression. More...

std::vector< RxnOrders * >	m_ctrxn_FwdOrdersList_
	Reaction Orders for the case where the forwards rate of progress is being calculated. More...

vector_fp	m_ctrxn_resistivity_

vector_fp	m_StandardConc
	Vector of standard concentrations. More...

vector_fp	m_deltaG0
	Vector of delta G^0, the standard state Gibbs free energies for each reaction. More...

vector_fp	m_deltaG
	Vector of deltaG[] of reaction, the delta Gibbs free energies for each reaction. More...

vector_fp	m_ProdStanConcReac
	Vector of the products of the standard concentrations of the reactants. More...

doublereal	m_logp0

doublereal	m_logc0

bool	m_ROP_ok

doublereal	m_temp
	Current temperature of the data. More...

doublereal	m_logtemp
	Current log of the temperature. More...

bool	m_finalized
	Boolean indicating whether mechanism has been finalized. More...

bool	m_has_coverage_dependence
	Boolean flag indicating whether any reaction in the mechanism has a coverage dependent forward reaction rate. More...

bool	m_has_electrochem_rxns
	Boolean flag indicating whether any reaction in the mechanism has a beta electrochemical parameter. More...

bool	m_has_exchange_current_density_formulation
	Boolean flag indicating whether any reaction in the mechanism is described by an exchange current density expression. More...

int	m_phaseExistsCheck
	Int flag to indicate that some phases in the kinetics mechanism are non-existent. More...

std::vector< bool >	m_phaseExists
	Vector of booleans indicating whether phases exist or not. More...

std::vector< int >	m_phaseIsStable
	Vector of int indicating whether phases are stable or not. More...

std::vector< std::vector< bool > >	m_rxnPhaseIsReactant
	Vector of vector of booleans indicating whether a phase participates in a reaction as a reactant. More...

std::vector< std::vector< bool > >	m_rxnPhaseIsProduct
	Vector of vector of booleans indicating whether a phase participates in a reaction as a product. More...

std::vector< std::pair< size_t, double > >	m_sticking_orders
	Pairs of (reaction index, total order) for sticking reactions, which are needed to compute the dependency of the rate constant on the site density. More...

int	m_ioFlag

Protected Attributes inherited from Kinetics
ValueCache	m_cache
	Cache for saved calculations within each Kinetics object. More...

size_t	m_ii
	Number of reactions in the mechanism. More...

size_t	m_kk
	The number of species in all of the phases that participate in this kinetics mechanism. More...

vector_fp	m_perturb
	Vector of perturbation factors for each reaction's rate of progress vector. More...

std::vector< shared_ptr < Reaction > >	m_reactions
	Vector of Reaction objects represented by this Kinetics manager. More...

std::vector< std::vector < size_t > >	m_reactants
	This is a vector of vectors containing the reactants for each reaction. More...

std::vector< std::vector < size_t > >	m_products
	This is a vector of vectors containing the products for each reaction. More...

std::vector< std::map< size_t, doublereal > >	m_rrxn
	m_rrxn is a vector of maps, containing the reactant stoichiometric coefficient information More...

std::vector< std::map< size_t, doublereal > >	m_prxn
	m_prxn is a vector of maps, containing the reactant stoichiometric coefficient information More...

std::vector< int >	m_rxntype

std::vector< thermo_t * >	m_thermo
	m_thermo is a vector of pointers to ThermoPhase objects that are involved with this kinetics operator More...

std::vector< size_t >	m_start
	m_start is a vector of integers specifying the beginning position for the species vector for the n'th phase in the kinetics class. More...

std::map< std::string, size_t >	m_phaseindex
	Mapping of the phase id, i.e., the id attribute in the XML phase element to the position of the phase within the kinetics object. More...

size_t	m_surfphase
	Index in the list of phases of the one surface phase. More...

size_t	m_rxnphase
	Phase Index where reactions are assumed to be taking place. More...

size_t	m_mindim
	number of spatial dimensions of lowest-dimensional phase. More...

std::vector< std::string >	m_rxneqn
	Representation of each reaction equation. More...

std::vector< std::string >	m_reactantStrings
	Representation of the reactant side of each reaction equation. More...

std::vector< std::string >	m_productStrings
	Representation of the product side of each reaction equation. More...

vector_fp	m_rfn
	Forward rate constant for each reaction. More...

vector_fp	m_rkcn
	Reciprocal of the equilibrium constant in concentration units. More...

vector_fp	m_ropf
	Forward rate-of-progress for each reaction. More...

vector_fp	m_ropr
	Reverse rate-of-progress for each reaction. More...

vector_fp	m_ropnet
	Net rate-of-progress for each reaction. More...

bool	m_skipUndeclaredSpecies

bool	m_skipUndeclaredThirdBodies

StoichManagerN	m_reactantStoich
	Stoichiometry manager for the reactants for each reaction. More...

StoichManagerN	m_revProductStoich
	Stoichiometry manager for the products of reversible reactions. More...

StoichManagerN	m_irrevProductStoich
	Stoichiometry manager for the products of irreversible reactions. More...

Additional Inherited Members
Protected Member Functions inherited from InterfaceKinetics
SurfaceArrhenius	buildSurfaceArrhenius (size_t i, InterfaceReaction &r)
	Build a SurfaceArrhenius object from a Reaction, taking into account the possible sticking coefficient form and coverage dependencies. More...

void	applyStickingCorrection (double *kf)

Protected Member Functions inherited from Kinetics
double	checkDuplicateStoich (std::map< int, double > &r1, std::map< int, double > &r2) const
	Check whether `r1` and `r2` represent duplicate stoichiometries This function returns a ratio if two reactions are duplicates of one another, and 0.0 otherwise. More...

void	checkReactionBalance (const Reaction &R)
	Check that the specified reaction is balanced (same number of atoms for each element in the reactants and products). More...

Detailed Description

A kinetics manager for heterogeneous reaction mechanisms.

The reactions are assumed to occur at a 2D interface between two 3D phases.

This class is a slight addition to the InterfaceKinetics class, adding several concepts. First we explicitly identify the electrode and solution phases. We will also assume that there is an electron phase.

Deprecated:: Unfinished implementation to be removed after Cantera 2.2.

Definition at line 32 of file ElectrodeKinetics.h.

Constructor & Destructor Documentation

ElectrodeKinetics ( thermo_t * thermo = 0 )

Constructor.

Parameters

thermo The optional parameter may be used to initialize the object with one ThermoPhase object. HKM Note -> Since the interface kinetics object will probably require multiple ThermoPhase objects, this is probably not a good idea to have this parameter.

Definition at line 17 of file ElectrodeKinetics.cpp.

References Cantera::warn_deprecated().

Referenced by ElectrodeKinetics::duplMyselfAsKinetics().

~ElectrodeKinetics ( )

virtual

Destructor.

Definition at line 27 of file ElectrodeKinetics.cpp.

References ElectrodeKinetics::rmcVector.

ElectrodeKinetics ( const ElectrodeKinetics & right )

Copy Constructor.

Definition at line 34 of file ElectrodeKinetics.cpp.

References ElectrodeKinetics::operator=().

Member Function Documentation

ElectrodeKinetics & operator= ( const ElectrodeKinetics & right )

Assignment operator.

Definition at line 44 of file ElectrodeKinetics.cpp.

References ElectrodeKinetics::kElectronIndex_, Kinetics::m_ii, ElectrodeKinetics::metalPhaseIndex_, InterfaceKinetics::operator=(), ElectrodeKinetics::rmcVector, and ElectrodeKinetics::solnPhaseIndex_.

Referenced by ElectrodeKinetics::ElectrodeKinetics().

Kinetics * duplMyselfAsKinetics ( const std::vector< thermo_t * > & tpVector ) const

virtual

Duplication function.

Parameters

tpVector Vector of ThermoPhase pointers. These are shallow pointers to the ThermoPhase objects that will comprise the phases for the new object.

Returns: Returns the duplicated object as the base class Kinetics object.

Reimplemented from InterfaceKinetics.

Definition at line 77 of file ElectrodeKinetics.cpp.

References Kinetics::assignShallowPointers(), and ElectrodeKinetics::ElectrodeKinetics().

int type ( ) const

virtual

Identifies the kinetics manager type.

Each class derived from Kinetics should overload this method to return a unique integer. Standard values are defined in file mix_defs.h.

Reimplemented from InterfaceKinetics.

Definition at line 72 of file ElectrodeKinetics.cpp.

void identifyMetalPhase ( )

Identify the metal phase and the electrons species.

We fill in the internal variables, metalPhaseIndex_ and kElectronIndex_ here

Definition at line 85 of file ElectrodeKinetics.cpp.

References Phase::charge(), Phase::elementIndex(), ElectrodeKinetics::kElectronIndex_, Kinetics::m_start, Kinetics::m_thermo, ElectrodeKinetics::metalPhaseIndex_, Phase::name(), Phase::nAtoms(), Phase::nDim(), Phase::nElements(), Kinetics::nPhases(), Cantera::npos, Phase::nSpecies(), and ElectrodeKinetics::solnPhaseIndex_.

Referenced by ElectrodeKinetics::init().

void updateROP ( )

virtual

Internal routine that updates the Rates of Progress of the reactions.

This is actually the guts of the functionality of the object

Reimplemented from InterfaceKinetics.

Definition at line 175 of file ElectrodeKinetics.cpp.

double openCircuitVoltage ( size_t irxn )

Calculate the open circuit voltage of a given reaction.

If the reaction has no electron transport, then return 0.0

Parameters

irxn	Reaction id

Definition at line 725 of file ElectrodeKinetics.cpp.

References InterfaceKinetics::getDeltaGibbs(), InterfaceKinetics::m_deltaG, RxnMolChange::m_phaseChargeChange, ElectrodeKinetics::metalPhaseIndex_, and ElectrodeKinetics::rmcVector.

void init ( )

virtual

Prepare the class for the addition of reactions.

(virtual from Kinetics) We determine the metal phase and solution phase here

Reimplemented from InterfaceKinetics.

Definition at line 888 of file ElectrodeKinetics.cpp.

References ElectrodeKinetics::identifyMetalPhase(), and InterfaceKinetics::init().

void finalize ( )

virtual

Finish adding reactions and prepare for use.

This method is called by importKinetics() after all reactions have been entered into the mechanism and before the mechanism is used to calculate reaction rates. The base class method does nothing, but derived classes may use this to perform any initialization (allocating arrays, etc.) that must be done after the reactions are entered.

Reimplemented from InterfaceKinetics.

Definition at line 894 of file ElectrodeKinetics.cpp.

References InterfaceKinetics::finalize(), Kinetics::m_ii, and ElectrodeKinetics::rmcVector.