/*
*
* LiKCl treating the PseudoBinary layer as passthrough.
* -> test to predict the eutectic and liquidus correctly.
*
*/
MixedSolventElectrolyte::MixedSolventElectrolyte(int testProb) :
MolarityIonicVPSSTP(),
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
initThermoFile("LiKCl_liquid.xml", "");
numBinaryInteractions_ = 1;
m_HE_b_ij.resize(1);
m_HE_c_ij.resize(1);
m_HE_d_ij.resize(1);
m_SE_b_ij.resize(1);
m_SE_c_ij.resize(1);
m_SE_d_ij.resize(1);
m_VHE_b_ij.resize(1);
m_VHE_c_ij.resize(1);
m_VHE_d_ij.resize(1);
m_VSE_b_ij.resize(1);
m_VSE_c_ij.resize(1);
m_VSE_d_ij.resize(1);
m_pSpecies_A_ij.resize(1);
m_pSpecies_B_ij.resize(1);
m_HE_b_ij[0] = -17570E3;
m_HE_c_ij[0] = -377.0E3;
m_HE_d_ij[0] = 0.0;
m_SE_b_ij[0] = -7.627E3;
m_SE_c_ij[0] = 4.958E3;
m_SE_d_ij[0] = 0.0;
size_t iLiCl = speciesIndex("LiCl(L)");
if (iLiCl == npos) {
throw CanteraError("MixedSolventElectrolyte test1 constructor",
"Unable to find LiCl(L)");
}
m_pSpecies_B_ij[0] = iLiCl;
size_t iKCl = speciesIndex("KCl(L)");
if (iKCl == npos) {
throw CanteraError("MixedSolventElectrolyte test1 constructor",
"Unable to find KCl(L)");
}
m_pSpecies_A_ij[0] = iKCl;
}
/*
*
* LiKCl treating the PseudoBinary layer as passthrough.
* -> test to predict the eutectic and liquidus correctly.
*
*/
MargulesVPSSTP::MargulesVPSSTP(int testProb) :
PseudoBinaryVPSSTP(),
numBinaryInteractions_(0),
formMargules_(0),
formTempModel_(0)
{
constructPhaseFile("LiKCl_liquid.xml", "");
numBinaryInteractions_ = 1;
m_HE_b_ij.resize(1);
m_HE_c_ij.resize(1);
m_HE_d_ij.resize(1);
m_SE_b_ij.resize(1);
m_SE_c_ij.resize(1);
m_SE_d_ij.resize(1);
m_pSpecies_A_ij.resize(1);
m_pSpecies_B_ij.resize(1);
m_HE_b_ij[0] = -17570E3;
m_HE_c_ij[0] = -377.0E3;
m_HE_d_ij[0] = 0.0;
m_SE_b_ij[0] = -7.627E3;
m_SE_c_ij[0] = 4.958E3;
m_SE_d_ij[0] = 0.0;
int iLiCl = speciesIndex("LiCl(L)");
if (iLiCl < 0) {
throw CanteraError("MargulesVPSSTP test1 constructor",
"Unable to find LiCl(L)");
}
m_pSpecies_B_ij[0] = iLiCl;
int iKCl = speciesIndex("KCl(L)");
if (iKCl < 0) {
throw CanteraError("MargulesVPSSTP test1 constructor",
"Unable to find KCl(L)");
}
m_pSpecies_A_ij[0] = iKCl;
}
size_t IdealGasReactor::componentIndex(const string& nm) const
{
size_t k = speciesIndex(nm);
if (k != npos) {
return k + 3;
} else if (nm == "m" || nm == "mass") {
if (nm == "m") {
warn_deprecated("IdealGasReactor::componentIndex(\"m\")",
"Using the name 'm' for mass is deprecated, and will be "
"disabled after Cantera 2.3. Use 'mass' instead.");
}
return 0;
} else if (nm == "V" || nm == "volume") {
if (nm == "V") {
warn_deprecated("IdealGasReactor::componentIndex(\"V\")",
"Using the name 'V' for volume is deprecated, and will be "
"disabled after Cantera 2.3. Use 'volume' instead.");
}
return 1;
} else if (nm == "T" || nm == "temperature") {
if (nm == "T") {
warn_deprecated("IdealGasReactor::componentIndex(\"T\")",
"Using the name 'T' for temperature is deprecated, and will be "
"disabled after Cantera 2.3. Use 'temperature' instead.");
}
return 2;
} else {
return npos;
}
}
size_t Reactor::componentIndex(const string& nm) const
{
size_t k = speciesIndex(nm);
if (k != npos) {
return k + 3;
} else if (nm == "m" || nm == "mass") {
if (nm == "m") {
warn_deprecated("Reactor::componentIndex(\"m\")",
"Using the name 'm' for mass is deprecated, and will be "
"disabled after Cantera 2.3. Use 'mass' instead.");
}
return 0;
} else if (nm == "V" || nm == "volume") {
if (nm == "V") {
warn_deprecated("Reactor::componentIndex(\"V\")",
"Using the name 'V' for volume is deprecated, and will be "
"disabled after Cantera 2.3. Use 'volume' instead.");
}
return 1;
} else if (nm == "U" || nm == "int_energy") {
if (nm == "U") {
warn_deprecated("Reactor::componentIndex(\"U\")",
"Using the name 'U' for internal energy is deprecated, and "
"will be disabled after Cantera 2.3. Use 'int_energy' instead.");
}
return 2;
} else {
return npos;
}
}
/*********************************************************************
* Utility Functions
*********************************************************************/
void MaskellSolidSolnPhase::initThermoXML(XML_Node& phaseNode, const std::string& id_)
{
if (id_.size() > 0 && phaseNode.id() != id_) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"phasenode and Id are incompatible");
}
/*
* Check on the thermo field. Must have:
* <thermo model="MaskellSolidSolution" />
*/
if (phaseNode.hasChild("thermo")) {
XML_Node& thNode = phaseNode.child("thermo");
std::string mString = thNode.attrib("model");
if (lowercase(mString) != "maskellsolidsolnphase") {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Unknown thermo model: " + mString);
}
/*
* Parse the enthalpy of mixing constant
*/
if (thNode.hasChild("h_mix")) {
set_h_mix(fpValue(thNode.child("h_mix").value()));
} else {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Mixing enthalpy parameter not specified.");
}
if (thNode.hasChild("product_species")) {
std::string product_species_name = thNode.child("product_species").value();
product_species_index = speciesIndex(product_species_name);
if (product_species_index == static_cast<int>(npos)) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Species " + product_species_name + " not found.");
}
if (product_species_index == 0) {
reactant_species_index = 1;
} else {
reactant_species_index = 0;
}
}
} else {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"Unspecified thermo model");
}
// Confirm that the phase only contains 2 species
if (m_kk != 2) {
throw CanteraError("MaskellSolidSolnPhase::initThermoXML",
"MaskellSolidSolution model requires exactly 2 species.");
}
/*
* Call the base initThermo, which handles setting the initial
* state.
*/
VPStandardStateTP::initThermoXML(phaseNode, id_);
}
void MaskellSolidSolnPhase::setProductSpecies(const std::string& name)
{
product_species_index = static_cast<int>(speciesIndex(name));
if (product_species_index == -1) {
throw CanteraError("MaskellSolidSolnPhase::setProductSpecies",
"Species '{}' not found", name);
}
reactant_species_index = (product_species_index == 0) ? 1 : 0;
}
doublereal Phase::massFraction(const std::string& nameSpec) const
{
size_t iloc = speciesIndex(nameSpec);
if (iloc != npos) {
return massFractions()[iloc];
} else {
return 0.0;
}
}
doublereal Phase::moleFraction(std::string nameSpec) const
{
size_t iloc = speciesIndex(nameSpec);
if (iloc != npos) {
return moleFraction(iloc);
} else {
return 0.0;
}
}
size_t Reactor::componentIndex(const string& nm) const
{
size_t k = speciesIndex(nm);
if (k != npos) {
return k + 3;
} else if (nm == "m" || nm == "mass") {
return 0;
} else if (nm == "V" || nm == "volume") {
return 1;
} else if (nm == "U" || nm == "int_energy") {
return 2;
} else {
return npos;
}
}
void MargulesVPSSTP::addBinaryInteraction(const std::string& speciesA,
const std::string& speciesB, double h0, double h1, double s0, double s1,
double vh0, double vh1, double vs0, double vs1)
{
size_t kA = speciesIndex(speciesA);
size_t kB = speciesIndex(speciesB);
// The interaction is silently ignored if either species is not defined in
// the current phase.
if (kA == npos || kB == npos) {
return;
}
m_pSpecies_A_ij.push_back(kA);
m_pSpecies_B_ij.push_back(kB);
m_HE_b_ij.push_back(h0);
m_HE_c_ij.push_back(h1);
m_SE_b_ij.push_back(s0);
m_SE_c_ij.push_back(s1);
m_VHE_b_ij.push_back(vh0);
m_VHE_c_ij.push_back(vh1);
m_VSE_b_ij.push_back(vs0);
m_VSE_c_ij.push_back(vs1);
numBinaryInteractions_++;
}
size_t IdealGasReactor::componentIndex(const string& nm) const
{
size_t k = speciesIndex(nm);
if (k != npos) {
return k + 3;
} else if (nm == "m" || nm == "mass") {
return 0;
} else if (nm == "V" || nm == "volume") {
return 1;
} else if (nm == "T" || nm == "temperature") {
return 2;
} else {
return npos;
}
}
size_t ConstPressureReactor::componentIndex(const string& nm) const
{
size_t k = speciesIndex(nm);
if (k != npos) {
return k + 2;
} else if (nm == "m" || nm == "mass") {
if (nm == "m") {
warn_deprecated("ConstPressureReactor::componentIndex(\"m\")",
"Using the name 'm' for mass is deprecated, and will be "
"disabled after Cantera 2.3. Use 'mass' instead.");
}
return 0;
} else if (nm == "H" || nm == "enthalpy") {
if (nm == "H") {
warn_deprecated("ConstPressureReactor::componentIndex(\"H\")",
"Using the name 'H' for enthalpy is deprecated, and will be "
"disabled after Cantera 2.3. Use 'enthalpy' instead.");
}
return 1;
} else {
return npos;
}
}
void RedlichKisterVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
{
std::string xname = xmLBinarySpecies.name();
if (xname != "binaryNeutralSpeciesParameters") {
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies",
"Incorrect name for processing this routine: " + xname);
}
size_t Npoly = 0;
vector_fp hParams, sParams;
std::string iName = xmLBinarySpecies.attrib("speciesA");
if (iName == "") {
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies", "no speciesA attrib");
}
std::string jName = xmLBinarySpecies.attrib("speciesB");
if (jName == "") {
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies", "no speciesB attrib");
}
/*
* Find the index of the species in the current phase. It's not
* an error to not find the species. This means that the interaction doesn't occur for the current
* implementation of the phase.
*/
size_t iSpecies = speciesIndex(iName);
if (iSpecies == npos) {
return;
}
string ispName = speciesName(iSpecies);
if (charge(iSpecies) != 0) {
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies", "speciesA charge problem");
}
size_t jSpecies = speciesIndex(jName);
if (jSpecies == npos) {
return;
}
std::string jspName = speciesName(jSpecies);
if (charge(jSpecies) != 0) {
throw CanteraError("RedlichKisterVPSSTP::readXMLBinarySpecies", "speciesB charge problem");
}
/*
* Ok we have found a valid interaction
*/
numBinaryInteractions_++;
size_t iSpot = numBinaryInteractions_ - 1;
m_pSpecies_A_ij.resize(numBinaryInteractions_);
m_pSpecies_B_ij.resize(numBinaryInteractions_);
m_pSpecies_A_ij[iSpot] = iSpecies;
m_pSpecies_B_ij[iSpot] = jSpecies;
for (size_t iChild = 0; iChild < xmLBinarySpecies.nChildren(); iChild++) {
XML_Node& xmlChild = xmLBinarySpecies.child(iChild);
string nodeName = lowercase(xmlChild.name());
/*
* Process the binary species interaction child elements
*/
if (nodeName == "excessenthalpy") {
/*
* Get the string containing all of the values
*/
getFloatArray(xmlChild, hParams, true, "toSI", "excessEnthalpy");
Npoly = std::max(hParams.size(), Npoly);
}
if (nodeName == "excessentropy") {
/*
* Get the string containing all of the values
*/
getFloatArray(xmlChild, sParams, true, "toSI", "excessEntropy");
Npoly = std::max(sParams.size(), Npoly);
}
}
hParams.resize(Npoly, 0.0);
sParams.resize(Npoly, 0.0);
m_HE_m_ij.push_back(hParams);
m_SE_m_ij.push_back(sParams);
m_N_ij.push_back(Npoly);
resizeNumInteractions(numBinaryInteractions_);
}
/*
* 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;
}
void MixedSolventElectrolyte::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
{
string xname = xmLBinarySpecies.name();
if (xname != "binaryNeutralSpeciesParameters") {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies",
"Incorrect name for processing this routine: " + xname);
}
string stemp;
size_t nParamsFound;
vector_fp vParams;
string iName = xmLBinarySpecies.attrib("speciesA");
if (iName == "") {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies", "no speciesA attrib");
}
string jName = xmLBinarySpecies.attrib("speciesB");
if (jName == "") {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies", "no speciesB attrib");
}
/*
* Find the index of the species in the current phase. It's not
* an error to not find the species
*/
size_t iSpecies = speciesIndex(iName);
if (iSpecies == npos) {
return;
}
string ispName = speciesName(iSpecies);
if (charge(iSpecies) != 0) {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies", "speciesA charge problem");
}
size_t jSpecies = speciesIndex(jName);
if (jSpecies == npos) {
return;
}
string jspName = speciesName(jSpecies);
if (charge(jSpecies) != 0) {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies", "speciesB charge problem");
}
resizeNumInteractions(numBinaryInteractions_ + 1);
size_t iSpot = numBinaryInteractions_ - 1;
m_pSpecies_A_ij[iSpot] = iSpecies;
m_pSpecies_B_ij[iSpot] = jSpecies;
size_t num = xmLBinarySpecies.nChildren();
for (size_t iChild = 0; iChild < num; iChild++) {
XML_Node& xmlChild = xmLBinarySpecies.child(iChild);
stemp = xmlChild.name();
string nodeName = lowercase(stemp);
/*
* Process the binary species interaction child elements
*/
if (nodeName == "excessenthalpy") {
/*
* Get the string containing all of the values
*/
ctml::getFloatArray(xmlChild, vParams, true, "toSI", "excessEnthalpy");
nParamsFound = vParams.size();
if (nParamsFound != 2) {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies::excessEnthalpy for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
m_HE_b_ij[iSpot] = vParams[0];
m_HE_c_ij[iSpot] = vParams[1];
}
if (nodeName == "excessentropy") {
/*
* Get the string containing all of the values
*/
ctml::getFloatArray(xmlChild, vParams, true, "toSI", "excessEntropy");
nParamsFound = vParams.size();
if (nParamsFound != 2) {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies::excessEntropy for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
m_SE_b_ij[iSpot] = vParams[0];
m_SE_c_ij[iSpot] = vParams[1];
}
if (nodeName == "excessvolume_enthalpy") {
/*
* Get the string containing all of the values
*/
ctml::getFloatArray(xmlChild, vParams, true, "toSI", "excessVolume_Enthalpy");
nParamsFound = vParams.size();
if (nParamsFound != 2) {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies::excessVolume_Enthalpy for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
m_VHE_b_ij[iSpot] = vParams[0];
m_VHE_c_ij[iSpot] = vParams[1];
}
if (nodeName == "excessvolume_entropy") {
/*
* Get the string containing all of the values
*/
ctml::getFloatArray(xmlChild, vParams, true, "toSI", "excessVolume_Entropy");
nParamsFound = vParams.size();
if (nParamsFound != 2) {
throw CanteraError("MixedSolventElectrolyte::readXMLBinarySpecies::excessVolume_Entropy for " + ispName
+ "::" + jspName,
"wrong number of params found");
}
m_VSE_b_ij[iSpot] = vParams[0];
m_VSE_c_ij[iSpot] = vParams[1];
}
}
}
doublereal Phase::massFraction(std::string name) const {
int iloc = speciesIndex(name);
if (iloc >= 0) return massFractions()[iloc];
else return 0.0;
}
doublereal Phase::moleFraction(std::string name) const {
int iloc = speciesIndex(name);
if (iloc >= 0) return State::moleFraction(iloc);
else return 0.0;
}
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();
}
