doublereal MixedSolventElectrolyte::entropy_mole() const { double s = 0; vector_fp sbar(m_kk); getPartialMolarEntropies(&sbar[0]); for (size_t i = 0; i < m_kk; i++) { s += moleFractions_[i]*sbar[i]; } return s; }
doublereal RedlichKisterVPSSTP::entropy_mole() const { double s = 0; vector_fp sbar(m_kk); getPartialMolarEntropies(&sbar[0]); for (size_t i = 0; i < m_kk; i++) { s += moleFractions_[i]*sbar[i]; } return s; }
doublereal MargulesVPSSTP::entropy_mole() const { size_t kk = nSpecies(); double s = 0; vector_fp sbar(kk); getPartialMolarEntropies(&sbar[0]); for (size_t i = 0; i < kk; i++) { s += moleFractions_[i]*sbar[i]; } return s; }
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::entropy_mole() const { double sbar; getPartialMolarEntropies(&sbar); return sbar; }
doublereal IdealMolalSoln::entropy_mole() const { getPartialMolarEntropies(m_tmpV.data()); return mean_X(m_tmpV); }