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Made explicit the dependence of the calculation of vcs_dfe()

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on m_speciesStatus[]. If a phase is zeroed explicitly and the
status flag is set, then the mole fraction term is dropped out
of the free energy calculation.
This will ensure that the deficient free energy of formation
is evaluated for each species within these phases.
This commit is contained in:
Harry Moffat 2008-10-23 15:18:26 +00:00
parent 88dc7a31c9
commit 64287bbc73
1 changed files with 24 additions and 12 deletions
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36
Cantera/src/equil/vcs_solve_TP.cpp
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@ -4125,7 +4125,6 @@ namespace VCSnonideal {
double *actCoeff_ptr;
double *tlogMoles;
vcs_VolPhase *Vphase;
VCS_SPECIES_THERMO *st_ptr;
double *feSpecies;
double * molNum;
@ -4244,18 +4243,23 @@ namespace VCSnonideal {
#ifdef DEBUG_MODE
if (molNum[kspec] != m_phasePhi[iphase]) {
plogf("We have an inconsistency!\n");
exit(-1);
std::exit(-1);
}
if (m_chargeSpecies[kspec] != -1.0) {
plogf("We have an unexpected situation!\n");
exit(-1);
std::exit(-1);
}
#endif
feSpecies[kspec] =
m_SSfeSpecies[kspec] + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else {
if (m_SSPhase[kspec]) {
feSpecies[kspec] = m_SSfeSpecies[kspec] + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else if ((m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDMS) ||
(m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDPHASE) ){
feSpecies[kspec] = m_SSfeSpecies[kspec] - m_lnMnaughtSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else {
if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
iph = m_phaseID[kspec];
@ -4300,7 +4304,12 @@ namespace VCSnonideal {
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else {
if (m_SSPhase[kspec]) {
feSpecies[kspec] = m_SSfeSpecies[kspec]+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else if ((m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDMS) ||
(m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDPHASE) ){
feSpecies[kspec] = m_SSfeSpecies[kspec] - m_lnMnaughtSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else {
if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
iph = m_phaseID[kspec];
@ -4342,12 +4351,16 @@ namespace VCSnonideal {
std::exit(-1);
}
#endif
feSpecies[kspec] =
m_SSfeSpecies[kspec] +
m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; ;
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; ;
} else {
if (m_SSPhase[kspec]) {
feSpecies[kspec] = m_SSfeSpecies[kspec]+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else if ((m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDMS) ||
(m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDPHASE) ){
feSpecies[kspec] = m_SSfeSpecies[kspec] - m_lnMnaughtSpecies[kspec]
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
} else {
if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) {
iph = m_phaseID[kspec];
@ -4361,7 +4374,6 @@ namespace VCSnonideal {
+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase];
}
} else {
st_ptr = m_speciesThermoList[kspec];
feSpecies[kspec] = m_SSfeSpecies[kspec]
+ log(actCoeff_ptr[kspec] * molNum[kspec])
- tlogMoles[m_phaseID[kspec]] - m_lnMnaughtSpecies[kspec]