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EdgeKinetics now derives from InterfaceKinetics, and InterfaceKinetics has the beta parameter for electrochemistry

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This commit is contained in:
Dave Goodwin 2007-05-18 10:54:53 +00:00
parent 6035a7c6d1
commit 5b75d6bae7
1 changed files with 15 additions and 16 deletions
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31
Cantera/src/kinetics/EdgeKinetics.cpp
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@ -116,7 +116,7 @@ namespace Cantera {
int i, irxn;
vector_fp& m_rkc = m_kdata->m_rkcn;
fill(m_rkc.begin(), m_rkc.end(), 0.0);
b
if (m_nrev > 0) {
int n, nsp, k, ik=0;
@ -134,9 +134,7 @@ namespace Cantera {
}
// compute Delta mu^0 for all reversible reactions
m_reactantStoich.decrementReactions(DATA_PTR(m_mu0),
DATA_PTR(m_rkc));
m_revProductStoich.incrementReactions(DATA_PTR(m_mu0),
m_rxnstoich.getRevReactionDelta(m_ii, DATA_PTR(m_mu0),
DATA_PTR(m_rkc));
for (i = 0; i < m_nrev; i++) {
@ -172,8 +170,10 @@ namespace Cantera {
}
// compute Delta mu^ for all reversible reactions
m_reactantStoich.decrementReactions(DATA_PTR(dmu), DATA_PTR(rmu));
m_revProductStoich.incrementReactions(DATA_PTR(dmu), DATA_PTR(rmu));
m_rxnstoich.getRevReactionDelta(m_ii, DATA_PTR(dmu),
DATA_PTR(rmu));
//m_reactantStoich.decrementReactions(DATA_PTR(dmu), DATA_PTR(rmu));
//m_revProductStoich.incrementReactions(DATA_PTR(dmu), DATA_PTR(rmu));
for (i = 0; i < m_nrev; i++) {
irxn = m_revindex[i];
@ -205,10 +205,11 @@ namespace Cantera {
}
fill(kc, kc + m_ii, 0.0);
m_rxnstoich.getReactionDelta(m_ii, DATA_PTR(m_mu0), kc);
m_reactantStoich.decrementReactions(DATA_PTR(m_mu0), kc);
m_revProductStoich.incrementReactions(DATA_PTR(m_mu0), kc);
m_irrevProductStoich.incrementReactions(DATA_PTR(m_mu0), kc);
// m_reactantStoich.decrementReactions(DATA_PTR(m_mu0), kc);
//m_revProductStoich.incrementReactions(DATA_PTR(m_mu0), kc);
//m_irrevProductStoich.incrementReactions(DATA_PTR(m_mu0), kc);
for (i = 0; i < m_ii; i++) {
kc[i] = exp(-kc[i]*rrt);
@ -242,10 +243,8 @@ namespace Cantera {
// compute the change in electrical potential energy for each
// reaction. This will only be non-zero if a potential
// difference is present.
fill(DATA_PTR(m_rwork), DATA_PTR(m_rwork) + m_ii, 0.0);
m_reactantStoich.decrementReactions(DATA_PTR(m_pot), DATA_PTR(m_rwork));
m_revProductStoich.incrementReactions(DATA_PTR(m_pot), DATA_PTR(m_rwork));
m_irrevProductStoich.incrementReactions(DATA_PTR(m_pot), DATA_PTR(m_rwork));
m_rxnstoich.getReactionDelta(m_ii, DATA_PTR(m_pot),
DATA_PTR(m_rwork));
// modify the reaction rates. Only modify those with a
// non-zero activation energy, and do not decrease the
@ -257,11 +256,10 @@ namespace Cantera {
for (i = 0; i < nct; i++) {
irxn = m_ctrxn[i];
eamod = m_beta[i]*m_rwork[irxn];
//cout << "i, beta = " << i << " " << m_beta[i] << endl;
if (eamod != 0.0 && m_E[i] != 0.0) {
ea = GasConstant * m_E[i];
if (eamod + ea < 0.0) {
writelog("Warning: act energy mod too large");
writelog("Warning: act energy mod too large!\n");
eamod = -ea;
}
kf[irxn] *= exp(-eamod*rrt);
@ -373,9 +371,10 @@ namespace Cantera {
DATA_PTR(rp) );
// store activation energy
m_E.push_back(r.rateCoeffParameters[2]);
if (r.beta > 0.0) {
m_has_electrochem_rxns = true;
m_E.push_back(r.rateCoeffParameters[2]);
m_beta.push_back(r.beta);
m_ctrxn.push_back(reactionNumber());
}