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Fixed an error with the calculation of the total gibbs free energy

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and the damping algorithm when there are unknowns representing
interface voltages at electrodes.
This commit is contained in:
Harry Moffat 2008-05-29 16:22:15 +00:00
parent 460225e589
commit f90580815f
2 changed files with 17 additions and 7 deletions
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10
Cantera/src/equil/vcs_Gibbs.cpp
View file

@ -51,7 +51,9 @@ namespace VCSnonideal {
}
for (int kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
g += molesSp[kspec] * chemPot[kspec];
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
g += molesSp[kspec] * chemPot[kspec];
}
}
return g;
@ -72,8 +74,10 @@ namespace VCSnonideal {
double phaseMols = 0.0;
for (int kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
if (m_phaseID[kspec] == iphase) {
g += w[kspec] * fe[kspec];
phaseMols += w[kspec];
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
g += w[kspec] * fe[kspec];
phaseMols += w[kspec];
}
}
}

14
Cantera/src/equil/vcs_solve_TP.cpp
View file

@ -2115,7 +2115,7 @@ namespace VCSnonideal {
else {
/*
* Voltage calculation
* HKM -> Need to check the sign
* Need to check the sign -> This is good for electrons
*/
dx = m_deltaGRxn_new[irxn]/ m_Faraday_dim;
#ifdef DEBUG_MODE
@ -2823,7 +2823,9 @@ namespace VCSnonideal {
s2 = 0.0;
for (irxn = 0; irxn < m_numRxnRdc; ++irxn) {
kspec = irxn + m_numComponents;
s2 += dptr[irxn] * m_deltaMolNumSpecies[kspec];
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
s2 += dptr[irxn] * m_deltaMolNumSpecies[kspec];
}
}
@ -2834,7 +2836,9 @@ namespace VCSnonideal {
dptr = VCS_DATA_PTR(m_deltaGRxn_old);
for (irxn = 0; irxn < m_numRxnRdc; ++irxn) {
kspec = irxn + m_numComponents;
s1 += dptr[irxn] * m_deltaMolNumSpecies[kspec];
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
s1 += dptr[irxn] * m_deltaMolNumSpecies[kspec];
}
}
#ifdef DEBUG_MODE
@ -2934,7 +2938,9 @@ namespace VCSnonideal {
s2 = 0.0;
for (irxn = 0; irxn < m_numRxnRdc; ++irxn) {
kspec = irxn + m_numComponents;
s2 += dptr[irxn] * m_deltaMolNumSpecies[kspec];
if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
s2 += dptr[irxn] * m_deltaMolNumSpecies[kspec];
}
}