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();
}
/*
* 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;
}
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;
}
/*
* Returns the species standard state Cv in J kmol-1 K-1 at the
* current temperature and pressure.
*
* @return returns the species standard state Cv in J kmol-1 K-1
*/
doublereal PDSS::cpDelp_mole() const {
doublereal tmp = cp_R_ref();
return(cp_mole() - GasConstant * tmp);
}
doublereal IdealGasPhase::cv_mole() const
{
return cp_mole() - GasConstant;
}
doublereal SurfPhase::cv_mole() const
{
return cp_mole();
}
doublereal PDSS::cp_R() const {
return (cp_mole()/GasConstant);
}
doublereal
PDSS_ConstVol::cv_mole() const {
doublereal val = (cp_mole() - m_V0_ptr[m_spindex]);
return (val);
}
doublereal PDSS_IdealGas::cv_mole() const
{
return cp_mole() - GasConstant;
}
doublereal ConstDensityThermo::cv_mole() const {
return cp_mole();
}
doublereal MargulesVPSSTP::cv_mole() const
{
return cp_mole() - GasConstant;
}
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();
}
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;
}
doublereal StoichSubstance::cv_mole() const
{
return cp_mole();
}
void StoichSubstance::getCp_R(doublereal* cpr) const
{
cpr[0] = cp_mole() / GasConstant;
}
void StoichSubstance::getPartialMolarCp(doublereal *cpbar) const
{
cpbar[0] = cp_mole();
}
/**
* 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;
}
doublereal LatticePhase::cv_mole() const
{
return cp_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();
}
}
/// Molar heat capacity at constant volume. Units: J/kmol/K.
doublereal IdealSolnGasVPSS::cv_mole() const {
return cp_mole() - GasConstant;
}
doublereal RedlichKisterVPSSTP::cv_mole() const
{
return cp_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();
}
doublereal MixedSolventElectrolyte::cv_mole() const
{
return cp_mole() - GasConstant;
}
doublereal PDSS_ConstVol::cv_mole() const
{
return (cp_mole() - m_V0_ptr[m_spindex]);
}
