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();
}
doublereal Phase::elementalMassFraction(const size_t m) const
{
checkElementIndex(m);
doublereal Z_m = 0.0;
for (size_t k = 0; k != m_kk; ++k) {
Z_m += nAtoms(k, m) * atomicWeight(m) / molecularWeight(k)
* massFraction(k);
}
return Z_m;
}
/*
* setSolvent():
* Utilities for Solvent ID and Molality
* Here we also calculate and store the molecular weight
* of the solvent and the m_Mnaught parameter.
* @param k index of the solvent.
*/
void MolalityVPSSTP::setSolvent(size_t k)
{
if (k >= m_kk) {
throw CanteraError("MolalityVPSSTP::setSolute ",
"bad value");
}
m_indexSolvent = k;
AssertThrowMsg(m_indexSolvent==0, "MolalityVPSSTP::setSolvent",
"Molality-based methods limit solvent id to being 0");
m_weightSolvent = molecularWeight(k);
m_Mnaught = m_weightSolvent / 1000.;
}
/*
* cv_mole():
*
* Molar heat capacity at constant volume of the mixture.
* Units: J/kmol/K.
*
* For single species, we go directory to the
* general Cp - Cv relation
*
* Cp = Cv + alpha**2 * V * T / beta
*
* where
* alpha = volume thermal expansion coefficient
* beta = isothermal compressibility
*/
doublereal SingleSpeciesTP::cv_mole() const {
doublereal cvbar = cp_mole();
doublereal alpha = thermalExpansionCoeff();
doublereal beta = isothermalCompressibility();
doublereal molecW = molecularWeight(0);
doublereal V = molecW/density();
doublereal T = temperature();
if (beta != 0.0) {
cvbar -= alpha * alpha * V * T / beta;
}
return cvbar;
}
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();
}
doublereal SingleSpeciesTP::cv_mole() const
{
/*
* For single species, we go directory to the general Cp - Cv relation
*
* Cp = Cv + alpha**2 * V * T / beta
*
* where
* alpha = volume thermal expansion coefficient
* beta = isothermal compressibility
*/
doublereal cvbar = cp_mole();
doublereal alpha = thermalExpansionCoeff();
doublereal beta = isothermalCompressibility();
doublereal V = molecularWeight(0)/density();
doublereal T = temperature();
if (beta != 0.0) {
cvbar -= alpha * alpha * V * T / beta;
}
return cvbar;
}
void SingleSpeciesTP::getStandardVolumes(doublereal* vbar) const
{
vbar[0] = molecularWeight(0) / density();
}
void SingleSpeciesTP::getPartialMolarVolumes(doublereal* vbar) const
{
vbar[0] = molecularWeight(0) / density();
}
OSOptionalQuantity Gas_Impl::getMolecularWeight(bool returnIP) const {
OptionalDouble value = molecularWeight();
return getQuantityFromDouble(OS_WindowMaterial_GasFields::MolecularWeight, value, returnIP);
}
/**
* Get the molar volumes of each species in their standard
* states at the current
* <I>T</I> and <I>P</I> of the solution.
* units = m^3 / kmol
*
* We resolve this function at this level, by assigning
* the molec weight divided by the phase density
*/
void SingleSpeciesTP::getStandardVolumes(doublereal* vbar) const {
double mw = molecularWeight(0);
double dens = density();
vbar[0] = mw / dens;
}