double VCS_SPECIES_THERMO::GStar_R_calc(size_t kglob, double TKelvin,
double pres)
{
double fe = G0_R_calc(kglob, TKelvin);
double T = TKelvin;
if (UseCanteraCalls) {
if (m_VCS_UnitsFormat != VCS_UNITS_MKS) {
throw CanteraError("VCS_SPECIES_THERMO::GStar_R_calc",
"Possible inconsistency");
}
size_t kspec = IndexSpeciesPhase;
OwningPhase->setState_TP(TKelvin, pres);
fe = OwningPhase->GStar_calc_one(kspec);
double R = vcsUtil_gasConstant(m_VCS_UnitsFormat);
fe /= R;
} else {
double pref = SS0_Pref;
switch (SSStar_Model) {
case VCS_SSSTAR_CONSTANT:
break;
case VCS_SSSTAR_IDEAL_GAS:
fe += T * log(pres/ pref);
break;
default:
throw CanteraError("VCS_SPECIES_THERMO::GStar_R_calc",
"unknown SSStar model");
}
}
return fe;
}
/**************************************************************************
*
* GStar_R_calc();
*
* This function calculates the standard state Gibbs free energy
* for species, kspec, at the solution temperature TKelvin and
* solution pressure, Pres.
*
*
* Input
* kglob = species global index.
* TKelvin = Temperature in Kelvin
* pres = pressure is given in units specified by if__ variable.
*
*
* Output
* return value = standard state free energy in units of Kelvin.
*/
double VCS_SPECIES_THERMO::GStar_R_calc(size_t kglob, double TKelvin,
double pres)
{
char yo[] = "VCS_SPECIES_THERMO::GStar_R_calc ";
double fe, T;
fe = G0_R_calc(kglob, TKelvin);
T = TKelvin;
if (UseCanteraCalls) {
AssertThrowVCS(m_VCS_UnitsFormat == VCS_UNITS_MKS, "Possible inconsistency");
size_t kspec = IndexSpeciesPhase;
OwningPhase->setState_TP(TKelvin, pres);
fe = OwningPhase->GStar_calc_one(kspec);
double R = vcsUtil_gasConstant(m_VCS_UnitsFormat);
fe /= R;
} else {
double pref = SS0_Pref;
switch(SSStar_Model) {
case VCS_SSSTAR_CONSTANT:
break;
case VCS_SSSTAR_IDEAL_GAS:
fe += T * log( pres/ pref );
break;
default:
plogf("%sERROR: unknown SSStar model\n", yo);
exit(EXIT_FAILURE);
}
}
return fe;
}
/**************************************************************************
*
* G0_R_calc:
*
* This function calculates the naught state Gibbs free energy
* for species, kspec, at the temperature TKelvin
*
* Input
* kglob = species global index.
* TKelvin = Temperature in Kelvin
*
* Output
* return value = naught state free energy in Kelvin.
*/
double VCS_SPECIES_THERMO::G0_R_calc(size_t kglob, double TKelvin)
{
#ifdef DEBUG_MODE
char yo[] = "VS_SPECIES_THERMO::G0_R_calc ";
#endif
double fe, H, S;
if (SS0_Model == VCS_SS0_CONSTANT) {
fe = SS0_feSave;
return fe;
}
if (TKelvin == SS0_TSave) {
fe = SS0_feSave;
return fe;
}
if (UseCanteraCalls) {
AssertThrowVCS(m_VCS_UnitsFormat == VCS_UNITS_MKS, "Possible inconsistency");
size_t kspec = IndexSpeciesPhase;
OwningPhase->setState_T(TKelvin);
fe = OwningPhase->G0_calc_one(kspec);
double R = vcsUtil_gasConstant(m_VCS_UnitsFormat);
fe /= R;
} else {
switch (SS0_Model) {
case VCS_SS0_CONSTANT:
fe = SS0_feSave;
break;
case VCS_SS0_CONSTANT_CP:
H = SS0_H0 + (TKelvin - SS0_T0) * SS0_Cp0;
S = SS0_Cp0 + SS0_Cp0 * log((TKelvin / SS0_T0));
fe = H - TKelvin * S;
break;
default:
#ifdef DEBUG_MODE
plogf("%sERROR: unknown model\n", yo);
#endif
exit(EXIT_FAILURE);
}
}
SS0_feSave = fe;
SS0_TSave = TKelvin;
return fe;
}
double VCS_SPECIES_THERMO::G0_R_calc(size_t kglob, double TKelvin)
{
double fe, H, S;
if (SS0_Model == VCS_SS0_CONSTANT) {
return SS0_feSave;
}
if (TKelvin == SS0_TSave) {
return SS0_feSave;
}
if (UseCanteraCalls) {
if (m_VCS_UnitsFormat != VCS_UNITS_MKS) {
throw CanteraError("VCS_SPECIES_THERMO::G0_R_calc",
"Possible inconsistency");
}
size_t kspec = IndexSpeciesPhase;
OwningPhase->setState_T(TKelvin);
fe = OwningPhase->G0_calc_one(kspec);
double R = vcsUtil_gasConstant(m_VCS_UnitsFormat);
fe /= R;
} else {
switch (SS0_Model) {
case VCS_SS0_CONSTANT:
fe = SS0_feSave;
break;
case VCS_SS0_CONSTANT_CP:
H = SS0_H0 + (TKelvin - SS0_T0) * SS0_Cp0;
S = SS0_Cp0 + SS0_Cp0 * log((TKelvin / SS0_T0));
fe = H - TKelvin * S;
break;
default:
throw CanteraError("VCS_SPECIES_THERMO::G0_R_calc",
"unknown model");
}
}
SS0_feSave = fe;
SS0_TSave = TKelvin;
return fe;
}