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Fixed the exchange current density rate coefficient option.

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There was an obvious error that caused cathodic reactions to fail.
This commit is contained in:
Harry Moffat 2010-03-02 21:39:42 +00:00
parent 4220cb318b
commit 1bcec0aac7
3 changed files with 16 additions and 17 deletions
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25
Cantera/src/kinetics/InterfaceKinetics.cpp
View file

@ -45,9 +45,9 @@ namespace Cantera {
m_beta(0),
m_ctrxn(0),
m_ctrxn_ecdf(0),
m_logStandardConc(0),
m_StandardConc(0),
m_deltaG0(0),
m_logProdStanConcReac(0),
m_ProdStanConcReac(0),
m_finalized(false),
m_has_coverage_dependence(false),
m_has_electrochem_rxns(false),
@ -85,9 +85,9 @@ namespace Cantera {
m_beta(0),
m_ctrxn(0),
m_ctrxn_ecdf(0),
m_logStandardConc(0),
m_StandardConc(0),
m_deltaG0(0),
m_logProdStanConcReac(0),
m_ProdStanConcReac(0),
m_finalized(false),
m_has_coverage_dependence(false),
m_has_electrochem_rxns(false),
@ -142,9 +142,9 @@ namespace Cantera {
m_beta = right.m_beta;
m_ctrxn = right.m_ctrxn;
m_ctrxn_ecdf = right.m_ctrxn_ecdf;
m_logStandardConc = right.m_logStandardConc;
m_StandardConc = right.m_StandardConc;
m_deltaG0 = right.m_deltaG0;
m_logProdStanConcReac = right.m_logProdStanConcReac;
m_ProdStanConcReac = right.m_ProdStanConcReac;
m_finalized = right.m_finalized;
m_has_coverage_dependence = right.m_has_coverage_dependence;
m_has_electrochem_rxns = right.m_has_electrochem_rxns;
@ -377,7 +377,7 @@ namespace Cantera {
thermo(n).getStandardChemPotentials(DATA_PTR(m_mu0) + m_start[n]);
int nsp = thermo(n).nSpecies();
for (int k = 0; k < nsp; k++) {
m_logStandardConc[ik] = thermo(n).logStandardConc(k);
m_StandardConc[ik] = thermo(n).standardConcentration(k);
ik++;
}
}
@ -386,10 +386,10 @@ namespace Cantera {
for (int i = 0; i < m_ii; i++) {
m_logProdStanConcReac[i] = 1.0;
m_ProdStanConcReac[i] = 1.0;
}
m_rxnstoich.multiplyReactants(DATA_PTR(m_logStandardConc), DATA_PTR(m_logProdStanConcReac));
m_rxnstoich.multiplyReactants(DATA_PTR(m_StandardConc), DATA_PTR(m_ProdStanConcReac));
}
@ -521,7 +521,8 @@ namespace Cantera {
int iECDFormulation = m_ctrxn_ecdf[i];
if (iECDFormulation) {
double tmp = exp(- m_beta[i] * m_deltaG0[irxn] * rrt);
tmp *= 1.0 / m_logProdStanConcReac[irxn] / Faraday;
double tmp2 = m_ProdStanConcReac[irxn];
tmp *= 1.0 / tmp2 / Faraday;
kfwd[irxn] *= tmp;
}
}
@ -1046,9 +1047,9 @@ namespace Cantera {
m_logStandardConc.resize(m_nTotalSpecies, 0.0);
m_StandardConc.resize(m_nTotalSpecies, 0.0);
m_deltaG0.resize(m_ii, 0.0);
m_logProdStanConcReac.resize(m_ii, 0.0);
m_ProdStanConcReac.resize(m_ii, 0.0);
m_finalized = true;
}

4
Cantera/src/kinetics/InterfaceKinetics.h
View file

@ -686,9 +686,9 @@ namespace Cantera {
//! described by an exchange current density expression
vector_int m_ctrxn_ecdf;
vector_fp m_logStandardConc;
vector_fp m_StandardConc;
vector_fp m_deltaG0;
vector_fp m_logProdStanConcReac;
vector_fp m_ProdStanConcReac;

4
Cantera/src/thermo/IonsFromNeutralVPSSTP.cpp
View file

@ -914,8 +914,7 @@ namespace Cantera {
dy[jNeut] += dx[icat] / fmij;
y[jNeut] += moleFractions_[icat] / fmij;
}
/*
#ifdef DEBUG_MODE
#ifdef DEBUG_MODE_NOT
//check dy sum to zero
for (k = 0; k < m_kk; k++) {
moleFractionsTmp_[k] = dx[k];
@ -940,7 +939,6 @@ namespace Cantera {
}
}
#endif
*/
// Normalize the Neutral Molecule mole fractions
sumy = 0.0;
sumdy = 0.0;