void FixedChemPotSSTP::setParametersFromXML(const XML_Node& eosdata)
{
std::string model = eosdata["model"];
if (model != "StoichSubstance" && model != "FixedChemPot" && model != "StoichSubstanceSSTP") {
throw CanteraError("FixedChemPotSSTP::setParametersFromXML",
"thermo model attribute must be FixedChemPot or StoichSubstance or StoichSubstanceSSTP");
}
if (model == "FixedChemPotSSTP") {
doublereal val = getFloatDefaultUnits(eosdata, "chemicalPotential", "J/kmol");
chemPot_ = val;
}
}
void StoichSubstanceSSTP::initThermoXML(XML_Node& phaseNode, std::string id) {
/*
* Find the Thermo XML node
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("StoichSubstanceSSTP::initThermoXML",
"no thermo XML node");
}
XML_Node &tnode = phaseNode.child("thermo");
double dens = getFloatDefaultUnits(tnode, "density", "kg/m3");
setDensity(dens);
SingleSpeciesTP::initThermoXML(phaseNode, id);
}
/*!
* This is called if a 'MinEQ3' node is found in the XML input.
*
* @param name name of the species
* @param MinEQ3node The XML_Node containing the MinEQ3 parameterization
*/
SpeciesThermoInterpType* newShomateForMineralEQ3(const std::string& name,
const XML_Node& MinEQ3node)
{
doublereal tmin0 = strSItoDbl(MinEQ3node["Tmin"]);
doublereal tmax0 = strSItoDbl(MinEQ3node["Tmax"]);
doublereal p0 = strSItoDbl(MinEQ3node["Pref"]);
doublereal deltaG_formation_pr_tr =
getFloatDefaultUnits(MinEQ3node, "DG0_f_Pr_Tr", "cal/gmol", "actEnergy");
doublereal deltaH_formation_pr_tr =
getFloatDefaultUnits(MinEQ3node, "DH0_f_Pr_Tr", "cal/gmol", "actEnergy");
doublereal Entrop_pr_tr = getFloatDefaultUnits(MinEQ3node, "S0_Pr_Tr", "cal/gmol/K");
doublereal a = getFloatDefaultUnits(MinEQ3node, "a", "cal/gmol/K");
doublereal b = getFloatDefaultUnits(MinEQ3node, "b", "cal/gmol/K2");
doublereal c = getFloatDefaultUnits(MinEQ3node, "c", "cal-K/gmol");
doublereal dg = deltaG_formation_pr_tr * 4.184 * 1.0E3;
doublereal DHjmol = deltaH_formation_pr_tr * 1.0E3 * 4.184;
doublereal fac = DHjmol - dg - 298.15 * Entrop_pr_tr * 1.0E3 * 4.184;
doublereal Mu0_tr_pr = fac + dg;
doublereal e = Entrop_pr_tr * 1.0E3 * 4.184;
doublereal Hcalc = Mu0_tr_pr + 298.15 * e;
/*
* Now calculate the shomate polynomials
*
* Cp first
*
* Shomate: (Joules / gmol / K)
* Cp = As + Bs * t + Cs * t*t + Ds * t*t*t + Es / (t*t)
* where
* t = temperature(Kelvin) / 1000
*/
double As = a * 4.184;
double Bs = b * 4.184 * 1000.;
double Cs = 0.0;
double Ds = 0.0;
double Es = c * 4.184 / (1.0E6);
double t = 298.15 / 1000.;
double H298smFs = As * t + Bs * t * t / 2.0 - Es / t;
double HcalcS = Hcalc / 1.0E6;
double Fs = HcalcS - H298smFs;
double S298smGs = As * log(t) + Bs * t - Es/(2.0*t*t);
double ScalcS = e / 1.0E3;
double Gs = ScalcS - S298smGs;
double c0[7] = {As, Bs, Cs, Ds, Es, Fs, Gs};
return newSpeciesThermoInterpType(SHOMATE1, tmin0, tmax0, p0, c0);
}
void FixedChemPotSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
/*
* Find the Thermo XML node
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("FixedChemPotSSTP::initThermoXML", "no thermo XML node");
}
XML_Node& tnode = phaseNode.child("thermo");
std::string model = tnode["model"];
if (model != "StoichSubstance" && model != "FixedChemPot" && model != "StoichSubstanceSSTP") {
throw CanteraError("FixedChemPotSSTP::initThermoXML()",
"thermo model attribute must be FixedChemPot or StoichSubstance or StoichSubstanceSSTP");
}
SingleSpeciesTP::initThermoXML(phaseNode, id_);
if (model == "FixedChemPot") {
double val = getFloatDefaultUnits(tnode, "chemicalPotential", "J/kmol");
chemPot_ = val;
} else {
_updateThermo();
chemPot_ = (m_h0_RT[0] - m_s0_R[0]) * GasConstant * temperature();
}
}
static void installMinEQ3asShomateThermoFromXML(std::string speciesName,
ThermoPhase *th_ptr,
SpeciesThermo& sp, int k,
const XML_Node* MinEQ3node) {
array_fp coef(15), c0(7, 0.0);
std::string astring = (*MinEQ3node)["Tmin"];
doublereal tmin0 = strSItoDbl(astring);
astring = (*MinEQ3node)["Tmax"];
doublereal tmax0 = strSItoDbl(astring);
astring = (*MinEQ3node)["Pref"];
doublereal p0 = strSItoDbl(astring);
doublereal deltaG_formation_pr_tr =
getFloatDefaultUnits(*MinEQ3node, "DG0_f_Pr_Tr", "cal/gmol", "actEnergy");
doublereal deltaH_formation_pr_tr =
getFloatDefaultUnits(*MinEQ3node, "DH0_f_Pr_Tr", "cal/gmol", "actEnergy");
doublereal Entrop_pr_tr = getFloatDefaultUnits(*MinEQ3node, "S0_Pr_Tr", "cal/gmol/K");
doublereal a = getFloatDefaultUnits(*MinEQ3node, "a", "cal/gmol/K");
doublereal b = getFloatDefaultUnits(*MinEQ3node, "b", "cal/gmol/K2");
doublereal c = getFloatDefaultUnits(*MinEQ3node, "c", "cal-K/gmol");
doublereal dg = deltaG_formation_pr_tr * 4.184 * 1.0E3;
doublereal fac = convertDGFormation(k, th_ptr);
doublereal Mu0_tr_pr = fac + dg;
doublereal e = Entrop_pr_tr * 1.0E3 * 4.184;
doublereal Hcalc = Mu0_tr_pr + 298.15 * e;
doublereal DHjmol = deltaH_formation_pr_tr * 1.0E3 * 4.184;
// If the discrepency is greater than 100 cal gmol-1, print
// an error and exit.
if (fabs(Hcalc -DHjmol) > 10.* 1.0E6 * 4.184) {
throw CanteraError("installMinEQ3asShomateThermoFromXML()",
"DHjmol is not consistent with G and S" +
fp2str(Hcalc) + " vs " + fp2str(DHjmol));
}
/*
* Now calculate the shomate polynomials
*
* Cp first
*
* Shomate: (Joules / gmol / K)
* Cp = As + Bs * t + Cs * t*t + Ds * t*t*t + Es / (t*t)
* where
* t = temperature(Kelvin) / 1000
*/
double As = a * 4.184;
double Bs = b * 4.184 * 1000.;
double Cs = 0.0;
double Ds = 0.0;
double Es = c * 4.184 / (1.0E6);
double t = 298.15 / 1000.;
double H298smFs = As * t + Bs * t * t / 2.0 - Es / t;
double HcalcS = Hcalc / 1.0E6;
double Fs = HcalcS - H298smFs;
double S298smGs = As * log(t) + Bs * t - Es/(2.0*t*t);
double ScalcS = e / 1.0E3;
double Gs = ScalcS - S298smGs;
c0[0] = As;
c0[1] = Bs;
c0[2] = Cs;
c0[3] = Ds;
c0[4] = Es;
c0[5] = Fs;
c0[6] = Gs;
coef[0] = tmax0 - 0.001;
copy(c0.begin(), c0.begin()+7, coef.begin() + 1);
copy(c0.begin(), c0.begin()+7, coef.begin() + 8);
sp.install(speciesName, k, SHOMATE, &coef[0], tmin0, tmax0, p0);
}