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In InterfaceKinetics added some comments and clarified function names.

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Formerly getExchangeCurrentQuantities() is now
updateExchangeCurrentQuantities().  This method updates things like
m_StandardConc for computing reaction rates.

Formerly applyExchangeCurrentDensityFormulation() is now
convertExchangeCurrentDensityFormulation().  This method converts
rate expressions from A/m2 to kmol/m2/s.
This commit is contained in:
John Hewson 2014-04-22 22:25:59 +00:00
parent f1863b103a
commit b84f19c439
3 changed files with 27 additions and 8 deletions
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15
include/cantera/kinetics/InterfaceKinetics.h
View file

@ -103,7 +103,9 @@ public:
virtual void getEquilibriumConstants(doublereal* kc);
void getExchangeCurrentQuantities();
/** values needed to convert from exchange current density to surface reaction rate.
*/
void updateExchangeCurrentQuantities();
virtual void getDeltaGibbs(doublereal* deltaG);
@ -305,8 +307,15 @@ public:
void applyButlerVolmerCorrection(doublereal* const kf);
//! When an electrode reaction rate is optionally specified in terms of its
//! exchange current density, extra vectors need to be precalculated
void applyExchangeCurrentDensityFormulation(doublereal* const kfwd);
//! exchange current density, adjust to standard reaction rate form.
/**
* For a reaction rate that was given in units of Amps/m2 (exchange current
* density formulation with iECDFormulation == true), convert the rate to
* kmoles/m2/s.
* RENAMED THIS METHOD from "apply" to "convert"
*/
void convertExchangeCurrentDensityFormulation(doublereal* const kfwd);
//! Set the existence of a phase in the reaction object
/*!

18
src/kinetics/InterfaceKinetics.cpp
View file

@ -184,7 +184,7 @@ void InterfaceKinetics::_update_rates_T()
m_logtemp = log(T);
m_rates.update(T, m_logtemp, DATA_PTR(m_rfn));
if (m_has_exchange_current_density_formulation) {
applyExchangeCurrentDensityFormulation(DATA_PTR(m_rfn));
convertExchangeCurrentDensityFormulation(DATA_PTR(m_rfn));
}
if (m_has_electrochem_rxns) {
applyButlerVolmerCorrection(DATA_PTR(m_rfn));
@ -348,7 +348,9 @@ void InterfaceKinetics::getEquilibriumConstants(doublereal* kc)
}
}
void InterfaceKinetics::getExchangeCurrentQuantities()
/** values needed to convert from exchange current density to surface reaction rate.
*/
void InterfaceKinetics::updateExchangeCurrentQuantities()
{
/*
* First collect vectors of the standard Gibbs free energies of the
@ -451,9 +453,15 @@ void InterfaceKinetics::applyButlerVolmerCorrection(doublereal* const kf)
}
}
void InterfaceKinetics::applyExchangeCurrentDensityFormulation(doublereal* const kfwd)
/**
* For a reaction rate that was given in units of Amps/m2 (exchange current
* density formulation with iECDFormulation == true), convert the rate to
* kmoles/m2/s.
* RENAMED THIS METHOD from "apply" to "convert"
*/
void InterfaceKinetics::convertExchangeCurrentDensityFormulation(doublereal* const kfwd)
{
getExchangeCurrentQuantities();
updateExchangeCurrentQuantities();
doublereal rt = GasConstant*thermo(0).temperature();
doublereal rrt = 1.0/rt;
for (size_t i = 0; i < m_ctrxn.size(); i++) {
@ -496,7 +504,9 @@ void InterfaceKinetics::getRevRateConstants(doublereal* krev, bool doIrreversibl
void InterfaceKinetics::updateROP()
{
// evaluate rate and equilibrium constants at temperature and phi (electric potential)
_update_rates_T();
// get updated activities (rates updated below)
_update_rates_C();
if (m_ROP_ok) {

2
src/transport/TortuosityMaxwell.h
View file

@ -97,7 +97,7 @@ protected:
/*!
*
* \f[
* \code{relativeConductivites_} = \kappa_d / \kappa_0
* \mathtt{relativeConductivites\_} = \kappa_d / \kappa_0
* \f]
*/
doublereal relativeConductivities_;