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;
}
void WaterSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id)
{
/*
* Do initializations that don't depend on knowing the XML file
*/
initThermo();
/*
* Calculate the molecular weight. Note while there may
* be a very good calculated weight in the steam table
* class, using this weight may lead to codes exhibiting
* mass loss issues. We need to grab the elemental
* atomic weights used in the Element class and calculate
* a consistent H2O molecular weight based on that.
*/
size_t nH = elementIndex("H");
if (nH == npos) {
throw CanteraError("WaterSSTP::initThermo",
"H not an element");
}
double mw_H = atomicWeight(nH);
size_t nO = elementIndex("O");
if (nO == npos) {
throw CanteraError("WaterSSTP::initThermo",
"O not an element");
}
double mw_O = atomicWeight(nO);
m_mw = 2.0 * mw_H + mw_O;
setMolecularWeight(0,m_mw);
double one = 1.0;
setMoleFractions(&one);
/*
* Set the baseline
*/
doublereal T = 298.15;
Phase::setDensity(7.0E-8);
Phase::setTemperature(T);
doublereal presLow = 1.0E-2;
doublereal oneBar = 1.0E5;
doublereal dd = m_sub.density(T, presLow, WATER_GAS, 7.0E-8);
setDensity(dd);
setTemperature(T);
SW_Offset = 0.0;
doublereal s = entropy_mole();
s -= GasConstant * log(oneBar/presLow);
if (s != 188.835E3) {
SW_Offset = 188.835E3 - s;
}
s = entropy_mole();
s -= GasConstant * log(oneBar/presLow);
doublereal h = enthalpy_mole();
if (h != -241.826E6) {
EW_Offset = -241.826E6 - h;
}
h = enthalpy_mole();
/*
* Set the initial state of the system to 298.15 K and
* 1 bar.
*/
setTemperature(298.15);
double rho0 = m_sub.density(298.15, OneAtm, WATER_LIQUID);
setDensity(rho0);
m_waterProps.reset(new WaterProps(&m_sub));
/*
* We have to do something with the thermo function here.
*/
delete m_spthermo;
m_spthermo = 0;
/*
* Set the flag to say we are ready to calculate stuff
*/
m_ready = true;
}
