コード例 #1
0
/*
 *
 *   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;
}
コード例 #2
0
ファイル: MargulesVPSSTP.cpp プロジェクト: anujg1991/cantera
  /*
   *
   *   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;
  }
コード例 #3
0
ファイル: IdealGasReactor.cpp プロジェクト: goldmanm/cantera
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;
    }
}
コード例 #4
0
ファイル: Reactor.cpp プロジェクト: thomasfiala/cantera
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;
    }
}
コード例 #5
0
/*********************************************************************
 *    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_);
}
コード例 #6
0
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;
}
コード例 #7
0
ファイル: Phase.cpp プロジェクト: MrKingKong/cantera
doublereal Phase::massFraction(const std::string& nameSpec) const
{
    size_t iloc = speciesIndex(nameSpec);
    if (iloc != npos) {
        return massFractions()[iloc];
    } else {
        return 0.0;
    }
}
コード例 #8
0
ファイル: Phase.cpp プロジェクト: anujg1991/cantera
doublereal Phase::moleFraction(std::string nameSpec) const
{
    size_t iloc = speciesIndex(nameSpec);
    if (iloc != npos) {
        return moleFraction(iloc);
    } else {
        return 0.0;
    }
}
コード例 #9
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;
    }
}
コード例 #10
0
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_++;
}
コード例 #11
0
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;
    }
}
コード例 #12
0
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;
    }
}
コード例 #13
0
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_);
}
コード例 #14
0
ファイル: MolalityVPSSTP.cpp プロジェクト: anujg1991/cantera
/*
 * 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();
    }
}
コード例 #15
0
ファイル: MolalityVPSSTP.cpp プロジェクト: anujg1991/cantera
/**
  * 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;
}
コード例 #16
0
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];
        }
    }
}
コード例 #17
0
ファイル: Phase.cpp プロジェクト: anujg1991/cantera
 doublereal Phase::massFraction(std::string name) const {
   int iloc = speciesIndex(name);
   if (iloc >= 0) return massFractions()[iloc];
   else return 0.0;
 }
コード例 #18
0
ファイル: Phase.cpp プロジェクト: anujg1991/cantera
 doublereal Phase::moleFraction(std::string name) const {
   int iloc = speciesIndex(name);
   if (iloc >= 0) return State::moleFraction(iloc);
   else return 0.0;
 }
コード例 #19
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();
}