doublereal MixedSolventElectrolyte::enthalpy_mole() const
{
double h = 0;
vector_fp hbar(m_kk);
getPartialMolarEnthalpies(&hbar[0]);
for (size_t i = 0; i < m_kk; i++) {
h += moleFractions_[i]*hbar[i];
}
return h;
}
doublereal RedlichKisterVPSSTP::enthalpy_mole() const
{
double h = 0;
vector_fp hbar(m_kk);
getPartialMolarEnthalpies(&hbar[0]);
for (size_t i = 0; i < m_kk; i++) {
h += moleFractions_[i]*hbar[i];
}
return h;
}
doublereal MargulesVPSSTP::enthalpy_mole() const
{
size_t kk = nSpecies();
double h = 0;
vector_fp hbar(kk);
getPartialMolarEnthalpies(&hbar[0]);
for (size_t i = 0; i < kk; i++) {
h += moleFractions_[i]*hbar[i];
}
return h;
}
void MolalityVPSSTP::getCsvReportData(std::vector<std::string>& names,
std::vector<vector_fp>& data) const
{
names.clear();
data.assign(10, vector_fp(nSpecies()));
names.push_back("X");
getMoleFractions(&data[0][0]);
names.push_back("Molal");
getMolalities(&data[1][0]);
names.push_back("Chem. Pot. (J/kmol)");
getChemPotentials(&data[2][0]);
names.push_back("Chem. Pot. SS (J/kmol)");
getStandardChemPotentials(&data[3][0]);
names.push_back("Molal Act. Coeff.");
getMolalityActivityCoefficients(&data[4][0]);
names.push_back("Molal Activity");
getActivities(&data[5][0]);
names.push_back("Part. Mol Enthalpy (J/kmol)");
getPartialMolarEnthalpies(&data[5][0]);
names.push_back("Part. Mol. Entropy (J/K/kmol)");
getPartialMolarEntropies(&data[6][0]);
names.push_back("Part. Mol. Energy (J/kmol)");
getPartialMolarIntEnergies(&data[7][0]);
names.push_back("Part. Mol. Cp (J/K/kmol");
getPartialMolarCp(&data[8][0]);
names.push_back("Part. Mol. Cv (J/K/kmol)");
getPartialMolarVolumes(&data[9][0]);
}
/*
* Format a summary of the mixture state for output.
*/
void MolalityVPSSTP::reportCSV(std::ofstream& csvFile) const
{
csvFile.precision(3);
int tabS = 15;
int tabM = 30;
int tabL = 40;
try {
if (name() != "") {
csvFile << "\n"+name()+"\n\n";
}
csvFile << setw(tabL) << "temperature (K) =" << setw(tabS) << temperature() << endl;
csvFile << setw(tabL) << "pressure (Pa) =" << setw(tabS) << pressure() << endl;
csvFile << setw(tabL) << "density (kg/m^3) =" << setw(tabS) << density() << endl;
csvFile << setw(tabL) << "mean mol. weight (amu) =" << setw(tabS) << meanMolecularWeight() << endl;
csvFile << setw(tabL) << "potential (V) =" << setw(tabS) << electricPotential() << endl;
csvFile << endl;
csvFile << setw(tabL) << "enthalpy (J/kg) = " << setw(tabS) << enthalpy_mass() << setw(tabL) << "enthalpy (J/kmol) = " << setw(tabS) << enthalpy_mole() << endl;
csvFile << setw(tabL) << "internal E (J/kg) = " << setw(tabS) << intEnergy_mass() << setw(tabL) << "internal E (J/kmol) = " << setw(tabS) << intEnergy_mole() << endl;
csvFile << setw(tabL) << "entropy (J/kg) = " << setw(tabS) << entropy_mass() << setw(tabL) << "entropy (J/kmol) = " << setw(tabS) << entropy_mole() << endl;
csvFile << setw(tabL) << "Gibbs (J/kg) = " << setw(tabS) << gibbs_mass() << setw(tabL) << "Gibbs (J/kmol) = " << setw(tabS) << gibbs_mole() << endl;
csvFile << setw(tabL) << "heat capacity c_p (J/K/kg) = " << setw(tabS) << cp_mass() << setw(tabL) << "heat capacity c_p (J/K/kmol) = " << setw(tabS) << cp_mole() << endl;
csvFile << setw(tabL) << "heat capacity c_v (J/K/kg) = " << setw(tabS) << cv_mass() << setw(tabL) << "heat capacity c_v (J/K/kmol) = " << setw(tabS) << cv_mole() << endl;
csvFile.precision(8);
vector<std::string> pNames;
vector<vector_fp> data;
vector_fp temp(nSpecies());
getMoleFractions(&temp[0]);
pNames.push_back("X");
data.push_back(temp);
try {
getMolalities(&temp[0]);
pNames.push_back("Molal");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getChemPotentials(&temp[0]);
pNames.push_back("Chem. Pot. (J/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getStandardChemPotentials(&temp[0]);
pNames.push_back("Chem. Pot. SS (J/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getMolalityActivityCoefficients(&temp[0]);
pNames.push_back("Molal Act. Coeff.");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getActivities(&temp[0]);
pNames.push_back("Molal Activity");
data.push_back(temp);
size_t iHp = speciesIndex("H+");
if (iHp != npos) {
double pH = -log(temp[iHp]) / log(10.0);
csvFile << setw(tabL) << "pH = " << setw(tabS) << pH << endl;
}
} catch (CanteraError& err) {
err.save();
}
try {
getPartialMolarEnthalpies(&temp[0]);
pNames.push_back("Part. Mol Enthalpy (J/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getPartialMolarEntropies(&temp[0]);
pNames.push_back("Part. Mol. Entropy (J/K/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getPartialMolarIntEnergies(&temp[0]);
pNames.push_back("Part. Mol. Energy (J/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getPartialMolarCp(&temp[0]);
pNames.push_back("Part. Mol. Cp (J/K/kmol");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
try {
getPartialMolarVolumes(&temp[0]);
pNames.push_back("Part. Mol. Cv (J/K/kmol)");
data.push_back(temp);
} catch (CanteraError& err) {
err.save();
}
csvFile << endl << setw(tabS) << "Species,";
for (size_t i = 0; i < pNames.size(); i++) {
csvFile << setw(tabM) << pNames[i] << ",";
}
csvFile << endl;
/*
csvFile.fill('-');
csvFile << setw(tabS+(tabM+1)*pNames.size()) << "-\n";
csvFile.fill(' ');
*/
for (size_t k = 0; k < nSpecies(); k++) {
csvFile << setw(tabS) << speciesName(k) + ",";
if (data[0][k] > SmallNumber) {
for (size_t i = 0; i < pNames.size(); i++) {
csvFile << setw(tabM) << data[i][k] << ",";
}
csvFile << endl;
} else {
for (size_t i = 0; i < pNames.size(); i++) {
csvFile << setw(tabM) << 0 << ",";
}
csvFile << endl;
}
}
} catch (CanteraError& err) {
err.save();
}
}
doublereal SingleSpeciesTP::enthalpy_mole() const
{
double hbar;
getPartialMolarEnthalpies(&hbar);
return hbar;
}
doublereal IdealMolalSoln::intEnergy_mole() const
{
getPartialMolarEnthalpies(m_tmpV.data());
return mean_X(m_tmpV);
}