void PDSS_Water::constructSet()
{
if (m_sub) {
delete m_sub;
}
m_sub = new WaterPropsIAPWS();
if (m_sub == 0) {
throw CanteraError("PDSS_Water::initThermo",
"could not create new substance object.");
}
/*
* Calculate the molecular weight.
* hard coded to Cantera's elements and Water.
*/
m_mw = 2 * 1.00794 + 15.9994;
/*
* Set the baseline
*/
doublereal T = 298.15;
m_p0 = OneAtm;
doublereal presLow = 1.0E-2;
doublereal oneBar = 1.0E5;
doublereal dens = 1.0E-9;
m_dens = m_sub->density(T, presLow, WATER_GAS, dens);
m_pres = presLow;
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);
//printf("s = %g\n", s);
doublereal h = enthalpy_mole();
if (h != -241.826E6) {
EW_Offset = -241.826E6 - h;
}
h = enthalpy_mole();
//printf("h = %g\n", h);
/*
* Set the initial state of the system to 298.15 K and
* 1 bar.
*/
setTemperature(298.15);
m_dens = m_sub->density(298.15, OneAtm, WATER_LIQUID);
m_pres = OneAtm;
}
std::string MolarityIonicVPSSTP::report(bool show_thermo, doublereal threshold) const
{
fmt::MemoryWriter b;
try {
if (name() != "") {
b.write("\n {}:\n", name());
}
b.write("\n");
b.write(" temperature {:12.6g} K\n", temperature());
b.write(" pressure {:12.6g} Pa\n", pressure());
b.write(" density {:12.6g} kg/m^3\n", density());
b.write(" mean mol. weight {:12.6g} amu\n", meanMolecularWeight());
doublereal phi = electricPotential();
b.write(" potential {:12.6g} V\n", phi);
vector_fp x(m_kk);
vector_fp molal(m_kk);
vector_fp mu(m_kk);
vector_fp muss(m_kk);
vector_fp acMolal(m_kk);
vector_fp actMolal(m_kk);
getMoleFractions(&x[0]);
getChemPotentials(&mu[0]);
getStandardChemPotentials(&muss[0]);
getActivities(&actMolal[0]);
if (show_thermo) {
b.write("\n");
b.write(" 1 kg 1 kmol\n");
b.write(" ----------- ------------\n");
b.write(" enthalpy {:12.6g} {:12.4g} J\n",
enthalpy_mass(), enthalpy_mole());
b.write(" internal energy {:12.6g} {:12.4g} J\n",
intEnergy_mass(), intEnergy_mole());
b.write(" entropy {:12.6g} {:12.4g} J/K\n",
entropy_mass(), entropy_mole());
b.write(" Gibbs function {:12.6g} {:12.4g} J\n",
gibbs_mass(), gibbs_mole());
b.write(" heat capacity c_p {:12.6g} {:12.4g} J/K\n",
cp_mass(), cp_mole());
try {
b.write(" heat capacity c_v {:12.6g} {:12.4g} J/K\n",
cv_mass(), cv_mole());
} catch (NotImplementedError& e) {
b.write(" heat capacity c_v <not implemented>\n");
}
}
} catch (CanteraError& e) {
return b.str() + e.what();
}
return b.str();
}
void PDSS_Water::constructSet()
{
/*
* Calculate the molecular weight.
* hard coded to Cantera's elements and Water.
*/
m_mw = 2 * 1.00794 + 15.9994;
/*
* Set the baseline
*/
doublereal T = 298.15;
m_p0 = OneAtm;
doublereal presLow = 1.0E-2;
doublereal oneBar = 1.0E5;
doublereal dens = 1.0E-9;
m_dens = m_sub.density(T, presLow, WATER_GAS, dens);
m_pres = presLow;
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);
m_dens = m_sub.density(298.15, OneAtm, WATER_LIQUID);
m_pres = OneAtm;
}
PDSS_Water::PDSS_Water() :
m_waterProps(&m_sub),
m_dens(1000.0),
m_iState(WATER_LIQUID),
EW_Offset(0.0),
SW_Offset(0.0),
m_allowGasPhase(false)
{
m_minTemp = 200.;
m_maxTemp = 10000.;
m_mw = 2*getElementWeight("H") + getElementWeight("O");
// Set the baseline
doublereal T = 298.15;
m_p0 = OneAtm;
doublereal presLow = 1.0E-2;
doublereal oneBar = 1.0E5;
doublereal dens = 1.0E-9;
m_dens = m_sub.density(T, presLow, WATER_GAS, dens);
m_pres = presLow;
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);
m_dens = m_sub.density(298.15, OneAtm, WATER_LIQUID);
m_pres = OneAtm;
}
doublereal ConstDensityThermo::gibbs_mole() const {
return enthalpy_mole() - temperature() * entropy_mole();
}
/*
* 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();
}
}
/**
* Format a summary of the mixture state for output.
*/
std::string MolalityVPSSTP::report(bool show_thermo) const
{
char p[800];
string s = "";
try {
if (name() != "") {
sprintf(p, " \n %s:\n", name().c_str());
s += p;
}
sprintf(p, " \n temperature %12.6g K\n", temperature());
s += p;
sprintf(p, " pressure %12.6g Pa\n", pressure());
s += p;
sprintf(p, " density %12.6g kg/m^3\n", density());
s += p;
sprintf(p, " mean mol. weight %12.6g amu\n", meanMolecularWeight());
s += p;
doublereal phi = electricPotential();
sprintf(p, " potential %12.6g V\n", phi);
s += p;
size_t kk = nSpecies();
vector_fp x(kk);
vector_fp molal(kk);
vector_fp mu(kk);
vector_fp muss(kk);
vector_fp acMolal(kk);
vector_fp actMolal(kk);
getMoleFractions(&x[0]);
getMolalities(&molal[0]);
getChemPotentials(&mu[0]);
getStandardChemPotentials(&muss[0]);
getMolalityActivityCoefficients(&acMolal[0]);
getActivities(&actMolal[0]);
size_t iHp = speciesIndex("H+");
if (iHp != npos) {
double pH = -log(actMolal[iHp]) / log(10.0);
sprintf(p, " pH %12.4g \n", pH);
s += p;
}
if (show_thermo) {
sprintf(p, " \n");
s += p;
sprintf(p, " 1 kg 1 kmol\n");
s += p;
sprintf(p, " ----------- ------------\n");
s += p;
sprintf(p, " enthalpy %12.6g %12.4g J\n",
enthalpy_mass(), enthalpy_mole());
s += p;
sprintf(p, " internal energy %12.6g %12.4g J\n",
intEnergy_mass(), intEnergy_mole());
s += p;
sprintf(p, " entropy %12.6g %12.4g J/K\n",
entropy_mass(), entropy_mole());
s += p;
sprintf(p, " Gibbs function %12.6g %12.4g J\n",
gibbs_mass(), gibbs_mole());
s += p;
sprintf(p, " heat capacity c_p %12.6g %12.4g J/K\n",
cp_mass(), cp_mole());
s += p;
try {
sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
cv_mass(), cv_mole());
s += p;
} catch (CanteraError& err) {
err.save();
sprintf(p, " heat capacity c_v <not implemented> \n");
s += p;
}
}
sprintf(p, " \n");
s += p;
if (show_thermo) {
sprintf(p, " X "
" Molalities Chem.Pot. ChemPotSS ActCoeffMolal\n");
s += p;
sprintf(p, " "
" (J/kmol) (J/kmol) \n");
s += p;
sprintf(p, " ------------- "
" ------------ ------------ ------------ ------------\n");
s += p;
for (size_t k = 0; k < kk; k++) {
if (x[k] > SmallNumber) {
sprintf(p, "%18s %12.6g %12.6g %12.6g %12.6g %12.6g\n",
speciesName(k).c_str(), x[k], molal[k], mu[k], muss[k], acMolal[k]);
} else {
sprintf(p, "%18s %12.6g %12.6g N/A %12.6g %12.6g \n",
speciesName(k).c_str(), x[k], molal[k], muss[k], acMolal[k]);
}
s += p;
}
} else {
sprintf(p, " X"
"Molalities\n");
s += p;
sprintf(p, " -------------"
" ------------\n");
s += p;
for (size_t k = 0; k < kk; k++) {
sprintf(p, "%18s %12.6g %12.6g\n",
speciesName(k).c_str(), x[k], molal[k]);
s += p;
}
}
} catch (CanteraError& err) {
err.save();
}
return s;
}
/**
* Return the difference in entropy between current p
* and ref p0, in mks units of
* J kmol-1 K-1
*/
doublereal PDSS::entropyDelp_mole() const {
doublereal tmp = entropy_R_ref();
return(entropy_mole() - GasConstant * tmp);
}
doublereal PDSS::entropy_R() const {
return(entropy_mole()/GasConstant);
}
std::string ThermoPhase::report(bool show_thermo, doublereal threshold) const
{
fmt::MemoryWriter b;
try {
if (name() != "") {
b.write("\n {}:\n", name());
}
b.write("\n");
b.write(" temperature {:12.6g} K\n", temperature());
b.write(" pressure {:12.6g} Pa\n", pressure());
b.write(" density {:12.6g} kg/m^3\n", density());
b.write(" mean mol. weight {:12.6g} amu\n", meanMolecularWeight());
doublereal phi = electricPotential();
if (phi != 0.0) {
b.write(" potential {:12.6g} V\n", phi);
}
if (show_thermo) {
b.write("\n");
b.write(" 1 kg 1 kmol\n");
b.write(" ----------- ------------\n");
b.write(" enthalpy {:12.5g} {:12.4g} J\n",
enthalpy_mass(), enthalpy_mole());
b.write(" internal energy {:12.5g} {:12.4g} J\n",
intEnergy_mass(), intEnergy_mole());
b.write(" entropy {:12.5g} {:12.4g} J/K\n",
entropy_mass(), entropy_mole());
b.write(" Gibbs function {:12.5g} {:12.4g} J\n",
gibbs_mass(), gibbs_mole());
b.write(" heat capacity c_p {:12.5g} {:12.4g} J/K\n",
cp_mass(), cp_mole());
try {
b.write(" heat capacity c_v {:12.5g} {:12.4g} J/K\n",
cv_mass(), cv_mole());
} catch (NotImplementedError&) {
b.write(" heat capacity c_v <not implemented> \n");
}
}
vector_fp x(m_kk);
vector_fp y(m_kk);
vector_fp mu(m_kk);
getMoleFractions(&x[0]);
getMassFractions(&y[0]);
getChemPotentials(&mu[0]);
int nMinor = 0;
doublereal xMinor = 0.0;
doublereal yMinor = 0.0;
b.write("\n");
if (show_thermo) {
b.write(" X "
" Y Chem. Pot. / RT\n");
b.write(" ------------- "
"------------ ------------\n");
for (size_t k = 0; k < m_kk; k++) {
if (abs(x[k]) >= threshold) {
if (abs(x[k]) > SmallNumber) {
b.write("{:>18s} {:12.6g} {:12.6g} {:12.6g}\n",
speciesName(k), x[k], y[k], mu[k]/RT());
} else {
b.write("{:>18s} {:12.6g} {:12.6g}\n",
speciesName(k), x[k], y[k]);
}
} else {
nMinor++;
xMinor += x[k];
yMinor += y[k];
}
}
} else {
b.write(" X Y\n");
b.write(" ------------- ------------\n");
for (size_t k = 0; k < m_kk; k++) {
if (abs(x[k]) >= threshold) {
b.write("{:>18s} {:12.6g} {:12.6g}\n",
speciesName(k), x[k], y[k]);
} else {
nMinor++;
xMinor += x[k];
yMinor += y[k];
}
}
}
if (nMinor) {
b.write(" [{:+5d} minor] {:12.6g} {:12.6g}\n",
nMinor, xMinor, yMinor);
}
} catch (CanteraError& err) {
return b.str() + err.what();
}
return b.str();
}
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;
}
/*
* Molar Gibbs free Energy for an ideal gas.
* Units = J/kmol.
*/
doublereal PecosGasPhase::gibbs_mole() const {
return enthalpy_mole() - temperature() * entropy_mole();
}
/// Molar Gibbs function. Units: J/kmol.
doublereal IdealSolnGasVPSS::gibbs_mole() const {
return enthalpy_mole() - temperature() * entropy_mole();
}
doublereal LatticePhase::gibbs_mole() const {
return enthalpy_mole() - temperature() * entropy_mole();
}
std::string MolarityIonicVPSSTP::report(bool show_thermo) const
{
char p[800];
string s = "";
try {
if (name() != "") {
sprintf(p, " \n %s:\n", name().c_str());
s += p;
}
sprintf(p, " \n temperature %12.6g K\n", temperature());
s += p;
sprintf(p, " pressure %12.6g Pa\n", pressure());
s += p;
sprintf(p, " density %12.6g kg/m^3\n", density());
s += p;
sprintf(p, " mean mol. weight %12.6g amu\n", meanMolecularWeight());
s += p;
doublereal phi = electricPotential();
sprintf(p, " potential %12.6g V\n", phi);
s += p;
size_t kk = nSpecies();
vector_fp x(kk);
vector_fp molal(kk);
vector_fp mu(kk);
vector_fp muss(kk);
vector_fp acMolal(kk);
vector_fp actMolal(kk);
getMoleFractions(&x[0]);
getChemPotentials(&mu[0]);
getStandardChemPotentials(&muss[0]);
getActivities(&actMolal[0]);
if (show_thermo) {
sprintf(p, " \n");
s += p;
sprintf(p, " 1 kg 1 kmol\n");
s += p;
sprintf(p, " ----------- ------------\n");
s += p;
sprintf(p, " enthalpy %12.6g %12.4g J\n",
enthalpy_mass(), enthalpy_mole());
s += p;
sprintf(p, " internal energy %12.6g %12.4g J\n",
intEnergy_mass(), intEnergy_mole());
s += p;
sprintf(p, " entropy %12.6g %12.4g J/K\n",
entropy_mass(), entropy_mole());
s += p;
sprintf(p, " Gibbs function %12.6g %12.4g J\n",
gibbs_mass(), gibbs_mole());
s += p;
sprintf(p, " heat capacity c_p %12.6g %12.4g J/K\n",
cp_mass(), cp_mole());
s += p;
try {
sprintf(p, " heat capacity c_v %12.6g %12.4g J/K\n",
cv_mass(), cv_mole());
s += p;
} catch (CanteraError& e) {
e.save();
sprintf(p, " heat capacity c_v <not implemented> \n");
s += p;
}
}
} catch (CanteraError& e) {
e.save();
}
return s;
}
std::string MolalityVPSSTP::report(bool show_thermo, doublereal threshold) const
{
fmt::MemoryWriter b;
try {
if (name() != "") {
b.write("\n {}:\n", name());
}
b.write("\n");
b.write(" temperature {:12.6g} K\n", temperature());
b.write(" pressure {:12.6g} Pa\n", pressure());
b.write(" density {:12.6g} kg/m^3\n", density());
b.write(" mean mol. weight {:12.6g} amu\n", meanMolecularWeight());
doublereal phi = electricPotential();
b.write(" potential {:12.6g} V\n", phi);
vector_fp x(m_kk);
vector_fp molal(m_kk);
vector_fp mu(m_kk);
vector_fp muss(m_kk);
vector_fp acMolal(m_kk);
vector_fp actMolal(m_kk);
getMoleFractions(&x[0]);
getMolalities(&molal[0]);
getChemPotentials(&mu[0]);
getStandardChemPotentials(&muss[0]);
getMolalityActivityCoefficients(&acMolal[0]);
getActivities(&actMolal[0]);
size_t iHp = speciesIndex("H+");
if (iHp != npos) {
double pH = -log(actMolal[iHp]) / log(10.0);
b.write(" pH {:12.4g}\n", pH);
}
if (show_thermo) {
b.write("\n");
b.write(" 1 kg 1 kmol\n");
b.write(" ----------- ------------\n");
b.write(" enthalpy {:12.6g} {:12.4g} J\n",
enthalpy_mass(), enthalpy_mole());
b.write(" internal energy {:12.6g} {:12.4g} J\n",
intEnergy_mass(), intEnergy_mole());
b.write(" entropy {:12.6g} {:12.4g} J/K\n",
entropy_mass(), entropy_mole());
b.write(" Gibbs function {:12.6g} {:12.4g} J\n",
gibbs_mass(), gibbs_mole());
b.write(" heat capacity c_p {:12.6g} {:12.4g} J/K\n",
cp_mass(), cp_mole());
try {
b.write(" heat capacity c_v {:12.6g} {:12.4g} J/K\n",
cv_mass(), cv_mole());
} catch (NotImplementedError& e) {
b.write(" heat capacity c_v <not implemented>\n");
}
}
b.write("\n");
int nMinor = 0;
doublereal xMinor = 0.0;
if (show_thermo) {
b.write(" X "
" Molalities Chem.Pot. ChemPotSS ActCoeffMolal\n");
b.write(" "
" (J/kmol) (J/kmol)\n");
b.write(" ------------- "
" ------------ ------------ ------------ ------------\n");
for (size_t k = 0; k < m_kk; k++) {
if (x[k] > threshold) {
if (x[k] > SmallNumber) {
b.write("{:>18s} {:12.6g} {:12.6g} {:12.6g} {:12.6g} {:12.6g}\n",
speciesName(k), x[k], molal[k], mu[k], muss[k], acMolal[k]);
} else {
b.write("{:>18s} {:12.6g} {:12.6g} N/A {:12.6g} {:12.6g}\n",
speciesName(k), x[k], molal[k], muss[k], acMolal[k]);
}
} else {
nMinor++;
xMinor += x[k];
}
}
} else {
b.write(" X"
"Molalities\n");
b.write(" -------------"
" ------------\n");
for (size_t k = 0; k < m_kk; k++) {
if (x[k] > threshold) {
b.write("{:>18s} {:12.6g} {:12.6g}\n",
speciesName(k), x[k], molal[k]);
} else {
nMinor++;
xMinor += x[k];
}
}
}
if (nMinor) {
b.write(" [{:+5d} minor] {:12.6g}\n", nMinor, xMinor);
}
} catch (CanteraError& err) {
return b.str() + err.what();
}
return b.str();
}
void StoichSubstance::getEntropy_R(doublereal* sr) const
{
sr[0] = entropy_mole() / GasConstant;
}
void StoichSubstance::getPartialMolarEntropies(doublereal* sbar) const
{
sbar[0] = entropy_mole();
}
