Skip to content

Commit

Permalink
[Kinetics] Remove vestigial legacy code from InterfaceKinetics
Browse files Browse the repository at this point in the history
  • Loading branch information
@ischoegl @bryanwweber
ischoegl authored and bryanwweber committed May 28, 2022
1 parent c0621bf commit 74cbf62
Show file tree
Hide file tree
Showing 2 changed files with 3 additions and 348 deletions.
193 changes: 0 additions & 193 deletions include/cantera/kinetics/InterfaceKinetics.h
View file
Expand Up @@ -93,13 +93,6 @@ class InterfaceKinetics : public Kinetics
*/
virtual void getEquilibriumConstants(doublereal* kc);

//! values needed to convert from exchange current density to surface
//! reaction rate.
/*!
* @deprecated To be removed after Cantera 2.6.
*/
void updateExchangeCurrentQuantities();

virtual void getDeltaGibbs(doublereal* deltaG);

virtual void getDeltaElectrochemPotentials(doublereal* deltaM);
Expand All @@ -116,25 +109,6 @@ class InterfaceKinetics : public Kinetics

virtual void getActivityConcentrations(doublereal* const conc);

//! Return the charge transfer rxn Beta parameter for the ith reaction
/*!
* Returns the beta parameter for a charge transfer reaction. This
* parameter is not important for non-charge transfer reactions.
* Note, the parameter defaults to zero. However, a value of 0.5
* should be supplied for every charge transfer reaction if
* no information is known, as a value of 0.5 pertains to a
* symmetric transition state. The value can vary between 0 to 1.
*
* @param irxn Reaction number in the kinetics mechanism
*
* @return Beta parameter. This defaults to zero, even for charge
* transfer reactions.
*
* @deprecated To be removed after Cantera 2.6. Parameter should be accessed
* from ReactionRate object instead.
*/
doublereal electrochem_beta(size_t irxn) const;

virtual bool isReversible(size_t i) {
if (std::find(m_revindex.begin(), m_revindex.end(), i)
< m_revindex.end()) {
Expand Down Expand Up @@ -261,40 +235,6 @@ class InterfaceKinetics : public Kinetics
*/
void updateKc();

//! Apply modifications for the forward reaction rate for interfacial charge
//! transfer reactions
/*!
* For reactions that transfer charge across a potential difference,
* the activation energies are modified by the potential difference.
* (see, for example, ...). This method applies this correction.
*
* @param kfwd Vector of forward reaction rate constants on which to have
* the voltage correction applied
*
* @deprecated To be removed after Cantera 2.6.
*/
void applyVoltageKfwdCorrection(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. When the BV reaction types are used, keep the
//! exchange current density form.
/*!
* For a reaction rate constant that was given in units of Amps/m2
* (exchange current density formulation with iECDFormulation == true),
* convert the rate to kmoles/m2/s.
*
* For a reaction rate constant that was given in units of kmol/m2/sec when
* the reaction type is a Butler-Volmer form, convert it to exchange
* current density form (amps/m2).
*
* @param kfwd Vector of forward reaction rate constants, given in either
* normal form or in exchange current density form.
*
* @deprecated To be removed after Cantera 2.6.
*/
void convertExchangeCurrentDensityFormulation(doublereal* const kfwd);

//! Set the existence of a phase in the reaction object
/*!
* Tell the kinetics object whether a phase in the object exists. This is
Expand Down Expand Up @@ -437,24 +377,6 @@ class InterfaceKinetics : public Kinetics
*/
vector_fp m_phi;

//! Vector of potential energies due to Voltages
/*!
* Length is the number of species in kinetics mech. It's used to store the
* potential energy due to the voltage.
*/
vector_fp m_pot;

//! Storage for the net electric energy change due to reaction.
/*!
* Length is number of reactions. It's used to store the net electric
* potential energy change due to the reaction.
*
* deltaElectricEnergy_[jrxn] = sum_i ( F V_i z_i nu_ij)
*
* @deprecated To be removed after Cantera 2.6.
*/
vector_fp deltaElectricEnergy_;

//! Pointer to the single surface phase
SurfPhase* m_surf;

Expand All @@ -466,113 +388,11 @@ class InterfaceKinetics : public Kinetics
*/
ImplicitSurfChem* m_integrator;

//! Electrochemical transfer coefficient for the forward direction
/*!
* Electrochemical transfer coefficient for all reactions that have
* transfer reactions the reaction is given by m_ctrxn[i]
*
* @deprecated To be removed after Cantera 2.6.
*/
vector_fp m_beta;

//! Vector of reaction indexes specifying the id of the charge transfer
//! reactions in the mechanism
/*!
* Vector of reaction indices which involve charge transfers. This provides
* an index into the m_beta array.
*
* irxn = m_ctrxn[i]
*
* @deprecated To be removed after Cantera 2.6.
*/
std::vector<size_t> m_ctrxn;

//! Vector of booleans indicating whether the charge transfer reaction rate constant
//! is described by an exchange current density rate constant expression
/*!
* Length is equal to the number of reactions with charge transfer coefficients, m_ctrxn[]
*
* m_ctrxn_ecdf[irxn] = 0 This means that the rate coefficient calculator will calculate
* the rate constant as a chemical forward rate constant, a standard format.
* m_ctrxn_ecdf[irxn] = 1 this means that the rate coefficient calculator will calculate
* the rate constant as an exchange current density rate constant expression.
*
* @deprecated To be removed after Cantera 2.6.
*/
vector_int m_ctrxn_ecdf;

//! Vector of standard concentrations
/*!
* Length number of kinetic species
* units depend on the definition of the standard concentration within each phase
*
* @deprecated To be removed after Cantera 2.6.
*/
vector_fp m_StandardConc;

//! Vector of delta G^0, the standard state Gibbs free energies for each reaction
/*!
* Length is the number of reactions
* units are Joule kmol-1
*
* @deprecated To be removed after Cantera 2.6.
*/
vector_fp m_deltaG0;

//! Vector of deltaG[] of reaction, the delta Gibbs free energies for each reaction
/*!
* Length is the number of reactions
* units are Joule kmol-1
*
* @deprecated To be removed after Cantera 2.6.
*/
vector_fp m_deltaG;

//! Vector of the products of the standard concentrations of the reactants
/*!
* Units vary wrt what the units of the standard concentrations are
* Length = number of reactions.
*
* @deprecated To be removed after Cantera 2.6.
*/
vector_fp m_ProdStanConcReac;

bool m_ROP_ok;

//! Current temperature of the data
doublereal m_temp;

//! Boolean flag indicating whether any reaction in the mechanism
//! has a coverage dependent forward reaction rate
/*!
* If this is true, then the coverage dependence is multiplied into
* the forward reaction rates constant
*/
bool m_has_coverage_dependence;

//! Boolean flag indicating whether any reaction in the mechanism
//! has a beta electrochemical parameter.
/*!
* If this is true, the Butler-Volmer correction is applied
* to the forward reaction rate for those reactions.
*
* fac = exp ( - beta * (delta_phi))
*
* @deprecated To be removed after Cantera 2.6.
*/
bool m_has_electrochem_rxns;

//! Boolean flag indicating whether any reaction in the mechanism
//! is described by an exchange current density expression
/*!
* If this is true, the standard state Gibbs free energy of the reaction
* and the product of the reactant standard concentrations must be
* precalculated in order to calculate the rate constant.
*
* @deprecated To be removed after Cantera 2.6.
*/
bool m_has_exchange_current_density_formulation;

//! Int flag to indicate that some phases in the kinetics mechanism are
//! non-existent.
/*!
Expand Down Expand Up @@ -621,19 +441,6 @@ class InterfaceKinetics : public Kinetics
*/
std::vector<std::vector<bool> > m_rxnPhaseIsProduct;

//! Values used for converting sticking coefficients into rate constants
struct StickData {
size_t index; //!< index of the sticking reaction in the full reaction list
double order; //!< exponent applied to site density term
double multiplier; //!< multiplicative factor in rate expression
bool use_motz_wise; //!< 'true' if Motz & Wise correction is being used
};

//! Data for sticking reactions
std::vector<StickData> m_stickingData;

void applyStickingCorrection(double T, double* kf);

int m_ioFlag;

//! Number of dimensions of reacting phase (2 for InterfaceKinetics, 1 for
Expand Down

0 comments on commit 74cbf62

Please sign in to comment.