void MineralEQ3::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
/*
* Find the Thermo XML node
*/
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("HMWSoln::initThermoXML",
"no thermo XML node");
}
std::vector<const XML_Node*> xspecies = speciesData();
const XML_Node* xsp = xspecies[0];
XML_Node* aStandardState = 0;
if (xsp->hasChild("standardState")) {
aStandardState = &xsp->child("standardState");
} else {
throw CanteraError("MineralEQ3::initThermoXML",
"no standard state mode");
}
doublereal volVal = 0.0;
string smodel = (*aStandardState)["model"];
if (smodel != "constantVolume") {
throw CanteraError("MineralEQ3::initThermoXML",
"wrong standard state mode");
}
if (aStandardState->hasChild("V0_Pr_Tr")) {
XML_Node& aV = aStandardState->child("V0_Pr_Tr");
string Aunits = "";
double Afactor = toSI("cm3/gmol");
if (aV.hasAttrib("units")) {
Aunits = aV.attrib("units");
Afactor = toSI(Aunits);
}
volVal = ctml::getFloat(*aStandardState, "V0_Pr_Tr");
m_V0_pr_tr= volVal;
volVal *= Afactor;
m_speciesSize[0] = volVal;
} else {
throw CanteraError("MineralEQ3::initThermoXML",
"wrong standard state mode");
}
doublereal rho = molecularWeight(0) / volVal;
setDensity(rho);
const XML_Node& sThermo = xsp->child("thermo");
const XML_Node& MinEQ3node = sThermo.child("MinEQ3");
m_deltaG_formation_pr_tr =
ctml::getFloatDefaultUnits(MinEQ3node, "DG0_f_Pr_Tr", "cal/gmol", "actEnergy");
m_deltaH_formation_pr_tr =
ctml::getFloatDefaultUnits(MinEQ3node, "DH0_f_Pr_Tr", "cal/gmol", "actEnergy");
m_Entrop_pr_tr = ctml::getFloatDefaultUnits(MinEQ3node, "S0_Pr_Tr", "cal/gmol/K");
m_a = ctml::getFloatDefaultUnits(MinEQ3node, "a", "cal/gmol/K");
m_b = ctml::getFloatDefaultUnits(MinEQ3node, "b", "cal/gmol/K2");
m_c = ctml::getFloatDefaultUnits(MinEQ3node, "c", "cal-K/gmol");
convertDGFormation();
}
void MineralEQ3::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
// Find the Thermo XML node
if (!phaseNode.hasChild("thermo")) {
throw CanteraError("HMWSoln::initThermoXML",
"no thermo XML node");
}
const XML_Node* xsp = speciesData()[0];
XML_Node* aStandardState = 0;
if (xsp->hasChild("standardState")) {
aStandardState = &xsp->child("standardState");
} else {
throw CanteraError("MineralEQ3::initThermoXML",
"no standard state mode");
}
doublereal volVal = 0.0;
if (aStandardState->attrib("model") != "constantVolume") {
throw CanteraError("MineralEQ3::initThermoXML",
"wrong standard state mode");
}
if (aStandardState->hasChild("V0_Pr_Tr")) {
XML_Node& aV = aStandardState->child("V0_Pr_Tr");
double Afactor = toSI("cm3/gmol");
if (aV.hasAttrib("units")) {
Afactor = toSI(aV.attrib("units"));
}
volVal = getFloat(*aStandardState, "V0_Pr_Tr");
m_V0_pr_tr= volVal;
volVal *= Afactor;
} else {
throw CanteraError("MineralEQ3::initThermoXML",
"wrong standard state mode");
}
setDensity(molecularWeight(0) / volVal);
const XML_Node& MinEQ3node = xsp->child("thermo").child("MinEQ3");
m_deltaG_formation_pr_tr =
getFloat(MinEQ3node, "DG0_f_Pr_Tr", "actEnergy") / actEnergyToSI("cal/gmol");
m_deltaH_formation_pr_tr =
getFloat(MinEQ3node, "DH0_f_Pr_Tr", "actEnergy") / actEnergyToSI("cal/gmol");
m_Entrop_pr_tr = getFloat(MinEQ3node, "S0_Pr_Tr", "toSI") / toSI("cal/gmol/K");
m_a = getFloat(MinEQ3node, "a", "toSI") / toSI("cal/gmol/K");
m_b = getFloat(MinEQ3node, "b", "toSI") / toSI("cal/gmol/K2");
m_c = getFloat(MinEQ3node, "c", "toSI") / toSI("cal-K/gmol");
convertDGFormation();
}
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);
}
