600 lines
20 KiB
C++
600 lines
20 KiB
C++
/**
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* @file MargulesVPSSTP.cpp
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* Definitions for ThermoPhase object for phases which
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* employ excess Gibbs free energy formulations related to Margules
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* expansions (see \ref thermoprops
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* and class \link Cantera::MargulesVPSSTP MargulesVPSSTP\endlink).
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*/
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// This file is part of Cantera. See License.txt in the top-level directory or
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// at https://cantera.org/license.txt for license and copyright information.
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#include "cantera/thermo/MargulesVPSSTP.h"
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#include "cantera/thermo/ThermoFactory.h"
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#include "cantera/base/stringUtils.h"
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#include "cantera/base/ctml.h"
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using namespace std;
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namespace Cantera
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{
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MargulesVPSSTP::MargulesVPSSTP() :
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numBinaryInteractions_(0),
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formMargules_(0),
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formTempModel_(0)
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{
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}
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MargulesVPSSTP::MargulesVPSSTP(const std::string& inputFile, const std::string& id_) :
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numBinaryInteractions_(0),
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formMargules_(0),
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formTempModel_(0)
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{
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initThermoFile(inputFile, id_);
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}
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MargulesVPSSTP::MargulesVPSSTP(XML_Node& phaseRoot, const std::string& id_) :
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numBinaryInteractions_(0),
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formMargules_(0),
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formTempModel_(0)
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{
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importPhase(phaseRoot, this);
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}
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// -- Activities, Standard States, Activity Concentrations -----------
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void MargulesVPSSTP::getLnActivityCoefficients(doublereal* lnac) const
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{
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// Update the activity coefficients
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s_update_lnActCoeff();
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// take the exp of the internally stored coefficients.
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for (size_t k = 0; k < m_kk; k++) {
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lnac[k] = lnActCoeff_Scaled_[k];
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}
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}
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// ------------ Partial Molar Properties of the Solution ------------
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void MargulesVPSSTP::getChemPotentials(doublereal* mu) const
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{
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// First get the standard chemical potentials in molar form. This requires
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// updates of standard state as a function of T and P
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getStandardChemPotentials(mu);
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// Update the activity coefficients
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s_update_lnActCoeff();
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for (size_t k = 0; k < m_kk; k++) {
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double xx = std::max(moleFractions_[k], SmallNumber);
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mu[k] += RT() * (log(xx) + lnActCoeff_Scaled_[k]);
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}
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}
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doublereal MargulesVPSSTP::enthalpy_mole() const
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{
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size_t kk = nSpecies();
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double h = 0;
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vector_fp hbar(kk);
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getPartialMolarEnthalpies(&hbar[0]);
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for (size_t i = 0; i < kk; i++) {
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h += moleFractions_[i]*hbar[i];
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}
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return h;
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}
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doublereal MargulesVPSSTP::entropy_mole() const
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{
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size_t kk = nSpecies();
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double s = 0;
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vector_fp sbar(kk);
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getPartialMolarEntropies(&sbar[0]);
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for (size_t i = 0; i < kk; i++) {
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s += moleFractions_[i]*sbar[i];
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}
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return s;
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}
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doublereal MargulesVPSSTP::cp_mole() const
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{
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size_t kk = nSpecies();
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double cp = 0;
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vector_fp cpbar(kk);
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getPartialMolarCp(&cpbar[0]);
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for (size_t i = 0; i < kk; i++) {
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cp += moleFractions_[i]*cpbar[i];
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}
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return cp;
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}
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doublereal MargulesVPSSTP::cv_mole() const
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{
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return cp_mole() - GasConstant;
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}
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void MargulesVPSSTP::getPartialMolarEnthalpies(doublereal* hbar) const
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{
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// Get the nondimensional standard state enthalpies
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getEnthalpy_RT(hbar);
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// dimensionalize it.
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for (size_t k = 0; k < m_kk; k++) {
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hbar[k] *= RT();
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}
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// Update the activity coefficients, This also update the internally stored
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// molalities.
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s_update_lnActCoeff();
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s_update_dlnActCoeff_dT();
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for (size_t k = 0; k < m_kk; k++) {
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hbar[k] -= RT() * temperature() * dlnActCoeffdT_Scaled_[k];
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}
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}
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void MargulesVPSSTP::getPartialMolarCp(doublereal* cpbar) const
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{
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// Get the nondimensional standard state entropies
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getCp_R(cpbar);
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double T = temperature();
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// Update the activity coefficients, This also update the internally stored
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// molalities.
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s_update_lnActCoeff();
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s_update_dlnActCoeff_dT();
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for (size_t k = 0; k < m_kk; k++) {
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cpbar[k] -= 2 * T * dlnActCoeffdT_Scaled_[k] + T * T * d2lnActCoeffdT2_Scaled_[k];
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}
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// dimensionalize it.
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for (size_t k = 0; k < m_kk; k++) {
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cpbar[k] *= GasConstant;
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}
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}
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void MargulesVPSSTP::getPartialMolarEntropies(doublereal* sbar) const
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{
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// Get the nondimensional standard state entropies
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getEntropy_R(sbar);
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double T = temperature();
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// Update the activity coefficients, This also update the internally stored
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// molalities.
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s_update_lnActCoeff();
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s_update_dlnActCoeff_dT();
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for (size_t k = 0; k < m_kk; k++) {
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double xx = std::max(moleFractions_[k], SmallNumber);
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sbar[k] += - lnActCoeff_Scaled_[k] -log(xx) - T * dlnActCoeffdT_Scaled_[k];
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}
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// dimensionalize it.
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for (size_t k = 0; k < m_kk; k++) {
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sbar[k] *= GasConstant;
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}
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}
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void MargulesVPSSTP::getPartialMolarVolumes(doublereal* vbar) const
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{
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double T = temperature();
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// Get the standard state values in m^3 kmol-1
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getStandardVolumes(vbar);
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for (size_t i = 0; i < numBinaryInteractions_; i++) {
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size_t iA = m_pSpecies_A_ij[i];
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size_t iB = m_pSpecies_B_ij[i];
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double XA = moleFractions_[iA];
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double XB = moleFractions_[iB];
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double g0 = (m_VHE_b_ij[i] - T * m_VSE_b_ij[i]);
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double g1 = (m_VHE_c_ij[i] - T * m_VSE_c_ij[i]);
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const doublereal temp1 = g0 + g1 * XB;
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const doublereal all = -1.0*XA*XB*temp1 - XA*XB*XB*g1;
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for (size_t iK = 0; iK < m_kk; iK++) {
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vbar[iK] += all;
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}
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vbar[iA] += XB * temp1;
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vbar[iB] += XA * temp1 + XA*XB*g1;
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}
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}
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void MargulesVPSSTP::initThermo()
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{
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initLengths();
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if (m_input.hasKey("interactions")) {
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for (auto& item : m_input["interactions"].asVector<AnyMap>()) {
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auto& species = item["species"].asVector<string>(2);
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vector_fp h(2), s(2), vh(2), vs(2);
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if (item.hasKey("excess-enthalpy")) {
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h = item.convertVector("excess-enthalpy", "J/kmol", 2);
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}
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if (item.hasKey("excess-entropy")) {
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s = item.convertVector("excess-entropy", "J/kmol/K", 2);
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}
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if (item.hasKey("excess-volume-enthalpy")) {
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vh = item.convertVector("excess-volume-enthalpy", "m^3/kmol/K", 2);
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}
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if (item.hasKey("excess-volume-entropy")) {
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vs = item.convertVector("excess-volume-entropy", "m^3/kmol/K", 2);
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}
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addBinaryInteraction(species[0], species[1],
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h[0], h[1], s[0], s[1], vh[0], vh[1], vs[0], vs[1]);
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}
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}
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GibbsExcessVPSSTP::initThermo();
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}
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void MargulesVPSSTP::initLengths()
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{
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dlnActCoeffdlnN_.resize(m_kk, m_kk);
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}
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void MargulesVPSSTP::initThermoXML(XML_Node& phaseNode, const std::string& id_)
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{
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if ((int) id_.size() > 0) {
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string idp = phaseNode.id();
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if (idp != id_) {
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throw CanteraError("MargulesVPSSTP::initThermoXML", "phasenode and Id are incompatible");
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}
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}
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// Find the Thermo XML node
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if (!phaseNode.hasChild("thermo")) {
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throw CanteraError("MargulesVPSSTP::initThermoXML",
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"no thermo XML node");
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}
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XML_Node& thermoNode = phaseNode.child("thermo");
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// Make sure that the thermo model is Margules
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if (!caseInsensitiveEquals(thermoNode["model"], "margules")) {
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throw CanteraError("MargulesVPSSTP::initThermoXML",
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"model name isn't Margules: " + thermoNode["model"]);
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}
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// Go get all of the coefficients and factors in the activityCoefficients
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// XML block
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if (thermoNode.hasChild("activityCoefficients")) {
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XML_Node& acNode = thermoNode.child("activityCoefficients");
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if (!caseInsensitiveEquals(acNode["model"], "margules")) {
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throw CanteraError("MargulesVPSSTP::initThermoXML",
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"Unknown activity coefficient model: " + acNode["model"]);
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}
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for (size_t i = 0; i < acNode.nChildren(); i++) {
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XML_Node& xmlACChild = acNode.child(i);
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// Process a binary salt field, or any of the other XML fields that
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// make up the Pitzer Database. Entries will be ignored if any of
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// the species in the entry isn't in the solution.
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if (caseInsensitiveEquals(xmlACChild.name(), "binaryneutralspeciesparameters")) {
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readXMLBinarySpecies(xmlACChild);
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}
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}
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}
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// Go down the chain
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GibbsExcessVPSSTP::initThermoXML(phaseNode, id_);
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}
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void MargulesVPSSTP::addBinaryInteraction(const std::string& speciesA,
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const std::string& speciesB, double h0, double h1, double s0, double s1,
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double vh0, double vh1, double vs0, double vs1)
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{
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size_t kA = speciesIndex(speciesA);
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size_t kB = speciesIndex(speciesB);
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// The interaction is silently ignored if either species is not defined in
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// the current phase.
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if (kA == npos || kB == npos) {
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return;
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}
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m_pSpecies_A_ij.push_back(kA);
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m_pSpecies_B_ij.push_back(kB);
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m_HE_b_ij.push_back(h0);
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m_HE_c_ij.push_back(h1);
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m_SE_b_ij.push_back(s0);
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m_SE_c_ij.push_back(s1);
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m_VHE_b_ij.push_back(vh0);
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m_VHE_c_ij.push_back(vh1);
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m_VSE_b_ij.push_back(vs0);
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m_VSE_c_ij.push_back(vs1);
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numBinaryInteractions_++;
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}
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void MargulesVPSSTP::s_update_lnActCoeff() const
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{
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double T = temperature();
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lnActCoeff_Scaled_.assign(m_kk, 0.0);
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for (size_t i = 0; i < numBinaryInteractions_; i++) {
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size_t iA = m_pSpecies_A_ij[i];
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size_t iB = m_pSpecies_B_ij[i];
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double g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT();
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double g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT();
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double XA = moleFractions_[iA];
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double XB = moleFractions_[iB];
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const doublereal XAXB = XA * XB;
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const doublereal g0g1XB = (g0 + g1 * XB);
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const doublereal all = -1.0 * XAXB * g0g1XB - XAXB * XB * g1;
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for (size_t iK = 0; iK < m_kk; iK++) {
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lnActCoeff_Scaled_[iK] += all;
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}
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lnActCoeff_Scaled_[iA] += XB * g0g1XB;
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lnActCoeff_Scaled_[iB] += XA * g0g1XB + XAXB * g1;
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}
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}
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void MargulesVPSSTP::s_update_dlnActCoeff_dT() const
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{
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doublereal invT = 1.0 / temperature();
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doublereal invRTT = 1.0 / GasConstant*invT*invT;
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dlnActCoeffdT_Scaled_.assign(m_kk, 0.0);
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d2lnActCoeffdT2_Scaled_.assign(m_kk, 0.0);
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for (size_t i = 0; i < numBinaryInteractions_; i++) {
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size_t iA = m_pSpecies_A_ij[i];
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size_t iB = m_pSpecies_B_ij[i];
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double XA = moleFractions_[iA];
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double XB = moleFractions_[iB];
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double g0 = -m_HE_b_ij[i] * invRTT;
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double g1 = -m_HE_c_ij[i] * invRTT;
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const doublereal XAXB = XA * XB;
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const doublereal g0g1XB = (g0 + g1 * XB);
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const doublereal all = -1.0 * XAXB * g0g1XB - XAXB * XB * g1;
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const doublereal mult = 2.0 * invT;
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const doublereal dT2all = mult * all;
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for (size_t iK = 0; iK < m_kk; iK++) {
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dlnActCoeffdT_Scaled_[iK] += all;
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d2lnActCoeffdT2_Scaled_[iK] -= dT2all;
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}
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dlnActCoeffdT_Scaled_[iA] += XB * g0g1XB;
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dlnActCoeffdT_Scaled_[iB] += XA * g0g1XB + XAXB * g1;
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d2lnActCoeffdT2_Scaled_[iA] -= mult * XB * g0g1XB;
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d2lnActCoeffdT2_Scaled_[iB] -= mult * (XA * g0g1XB + XAXB * g1);
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}
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}
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void MargulesVPSSTP::getdlnActCoeffdT(doublereal* dlnActCoeffdT) const
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{
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s_update_dlnActCoeff_dT();
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for (size_t k = 0; k < m_kk; k++) {
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dlnActCoeffdT[k] = dlnActCoeffdT_Scaled_[k];
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}
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}
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void MargulesVPSSTP::getd2lnActCoeffdT2(doublereal* d2lnActCoeffdT2) const
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{
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s_update_dlnActCoeff_dT();
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for (size_t k = 0; k < m_kk; k++) {
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d2lnActCoeffdT2[k] = d2lnActCoeffdT2_Scaled_[k];
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}
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}
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void MargulesVPSSTP::getdlnActCoeffds(const doublereal dTds, const doublereal* const dXds,
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doublereal* dlnActCoeffds) const
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{
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double T = temperature();
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s_update_dlnActCoeff_dT();
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for (size_t iK = 0; iK < m_kk; iK++) {
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dlnActCoeffds[iK] = 0.0;
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}
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for (size_t i = 0; i < numBinaryInteractions_; i++) {
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size_t iA = m_pSpecies_A_ij[i];
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size_t iB = m_pSpecies_B_ij[i];
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double XA = moleFractions_[iA];
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double XB = moleFractions_[iB];
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double dXA = dXds[iA];
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double dXB = dXds[iB];
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double g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT();
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double g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT();
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const doublereal g02g1XB = g0 + 2*g1*XB;
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const doublereal g2XAdXB = 2*g1*XA*dXB;
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const doublereal all = (-XB * dXA - XA *dXB) * g02g1XB - XB *g2XAdXB;
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for (size_t iK = 0; iK < m_kk; iK++) {
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dlnActCoeffds[iK] += all + dlnActCoeffdT_Scaled_[iK]*dTds;
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}
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dlnActCoeffds[iA] += dXB * g02g1XB;
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dlnActCoeffds[iB] += dXA * g02g1XB + g2XAdXB;
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}
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}
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void MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag() const
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{
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double T = temperature();
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dlnActCoeffdlnN_diag_.assign(m_kk, 0.0);
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for (size_t iK = 0; iK < m_kk; iK++) {
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double XK = moleFractions_[iK];
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for (size_t i = 0; i < numBinaryInteractions_; i++) {
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size_t iA = m_pSpecies_A_ij[i];
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size_t iB = m_pSpecies_B_ij[i];
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size_t delAK = 0;
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size_t delBK = 0;
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if (iA==iK) {
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delAK = 1;
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} else if (iB==iK) {
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delBK = 1;
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}
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double XA = moleFractions_[iA];
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double XB = moleFractions_[iB];
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double g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT();
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double g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT();
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dlnActCoeffdlnN_diag_[iK] += 2*(delBK-XB)*(g0*(delAK-XA)+g1*(2*(delAK-XA)*XB+XA*(delBK-XB)));
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}
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dlnActCoeffdlnN_diag_[iK] = XK*dlnActCoeffdlnN_diag_[iK];
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}
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}
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void MargulesVPSSTP::s_update_dlnActCoeff_dlnN() const
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{
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double T = temperature();
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dlnActCoeffdlnN_.zero();
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// Loop over the activity coefficient gamma_k
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for (size_t iK = 0; iK < m_kk; iK++) {
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for (size_t iM = 0; iM < m_kk; iM++) {
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double XM = moleFractions_[iM];
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for (size_t i = 0; i < numBinaryInteractions_; i++) {
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size_t iA = m_pSpecies_A_ij[i];
|
|
size_t iB = m_pSpecies_B_ij[i];
|
|
double delAK = 0.0;
|
|
double delBK = 0.0;
|
|
double delAM = 0.0;
|
|
double delBM = 0.0;
|
|
if (iA==iK) {
|
|
delAK = 1.0;
|
|
} else if (iB==iK) {
|
|
delBK = 1.0;
|
|
}
|
|
if (iA==iM) {
|
|
delAM = 1.0;
|
|
} else if (iB==iM) {
|
|
delBM = 1.0;
|
|
}
|
|
|
|
double XA = moleFractions_[iA];
|
|
double XB = moleFractions_[iB];
|
|
double g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT();
|
|
double g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT();
|
|
dlnActCoeffdlnN_(iK,iM) += g0*((delAM-XA)*(delBK-XB)+(delAK-XA)*(delBM-XB));
|
|
dlnActCoeffdlnN_(iK,iM) += 2*g1*((delAM-XA)*(delBK-XB)*XB+(delAK-XA)*(delBM-XB)*XB+(delBM-XB)*(delBK-XB)*XA);
|
|
}
|
|
dlnActCoeffdlnN_(iK,iM) = XM*dlnActCoeffdlnN_(iK,iM);
|
|
}
|
|
}
|
|
}
|
|
|
|
void MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag() const
|
|
{
|
|
doublereal T = temperature();
|
|
dlnActCoeffdlnX_diag_.assign(m_kk, 0.0);
|
|
|
|
for (size_t i = 0; i < numBinaryInteractions_; i++) {
|
|
size_t iA = m_pSpecies_A_ij[i];
|
|
size_t iB = m_pSpecies_B_ij[i];
|
|
|
|
doublereal XA = moleFractions_[iA];
|
|
doublereal XB = moleFractions_[iB];
|
|
|
|
doublereal g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT();
|
|
doublereal g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT();
|
|
|
|
dlnActCoeffdlnX_diag_[iA] += XA*XB*(2*g1*-2*g0-6*g1*XB);
|
|
dlnActCoeffdlnX_diag_[iB] += XA*XB*(2*g1*-2*g0-6*g1*XB);
|
|
}
|
|
}
|
|
|
|
void MargulesVPSSTP::getdlnActCoeffdlnN_diag(doublereal* dlnActCoeffdlnN_diag) const
|
|
{
|
|
s_update_dlnActCoeff_dlnN_diag();
|
|
for (size_t k = 0; k < m_kk; k++) {
|
|
dlnActCoeffdlnN_diag[k] = dlnActCoeffdlnN_diag_[k];
|
|
}
|
|
}
|
|
|
|
void MargulesVPSSTP::getdlnActCoeffdlnX_diag(doublereal* dlnActCoeffdlnX_diag) const
|
|
{
|
|
s_update_dlnActCoeff_dlnX_diag();
|
|
for (size_t k = 0; k < m_kk; k++) {
|
|
dlnActCoeffdlnX_diag[k] = dlnActCoeffdlnX_diag_[k];
|
|
}
|
|
}
|
|
|
|
void MargulesVPSSTP::getdlnActCoeffdlnN(const size_t ld, doublereal* dlnActCoeffdlnN)
|
|
{
|
|
s_update_dlnActCoeff_dlnN();
|
|
double* data = & dlnActCoeffdlnN_(0,0);
|
|
for (size_t k = 0; k < m_kk; k++) {
|
|
for (size_t m = 0; m < m_kk; m++) {
|
|
dlnActCoeffdlnN[ld * k + m] = data[m_kk * k + m];
|
|
}
|
|
}
|
|
}
|
|
|
|
void MargulesVPSSTP::readXMLBinarySpecies(XML_Node& xmLBinarySpecies)
|
|
{
|
|
string xname = xmLBinarySpecies.name();
|
|
if (xname != "binaryNeutralSpeciesParameters") {
|
|
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies",
|
|
"Incorrect name for processing this routine: " + xname);
|
|
}
|
|
string aName = xmLBinarySpecies.attrib("speciesA");
|
|
if (aName == "") {
|
|
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies", "no speciesA attrib");
|
|
}
|
|
string bName = xmLBinarySpecies.attrib("speciesB");
|
|
if (bName == "") {
|
|
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies", "no speciesB attrib");
|
|
}
|
|
|
|
vector_fp vParams;
|
|
double h0 = 0.0;
|
|
double h1 = 0.0;
|
|
double s0 = 0.0;
|
|
double s1 = 0.0;
|
|
double vh0 = 0.0;
|
|
double vh1 = 0.0;
|
|
double vs0 = 0.0;
|
|
double vs1 = 0.0;
|
|
|
|
for (size_t iChild = 0; iChild < xmLBinarySpecies.nChildren(); iChild++) {
|
|
XML_Node& xmlChild = xmLBinarySpecies.child(iChild);
|
|
string nodeName = toLowerCopy(xmlChild.name());
|
|
|
|
// Process the binary species interaction parameters.
|
|
// They are in subblocks labeled:
|
|
// excessEnthalpy
|
|
// excessEntropy
|
|
// excessVolume_Enthalpy
|
|
// excessVolume_Entropy
|
|
// Other blocks are currently ignored.
|
|
// @TODO determine a policy about ignoring blocks that should or shouldn't be there.
|
|
if (nodeName == "excessenthalpy") {
|
|
// Get the string containing all of the values
|
|
getFloatArray(xmlChild, vParams, true, "toSI", "excessEnthalpy");
|
|
if (vParams.size() != 2) {
|
|
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies"
|
|
"excessEnthalpy for {} : {}: wrong number of params found."
|
|
" Need 2", aName, bName);
|
|
}
|
|
h0 = vParams[0];
|
|
h1 = vParams[1];
|
|
} else if (nodeName == "excessentropy") {
|
|
// Get the string containing all of the values
|
|
getFloatArray(xmlChild, vParams, true, "toSI", "excessEntropy");
|
|
if (vParams.size() != 2) {
|
|
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies"
|
|
"excessEntropy for {} : {}: wrong number of params found."
|
|
" Need 2", aName, bName);
|
|
}
|
|
s0 = vParams[0];
|
|
s1 = vParams[1];
|
|
} else if (nodeName == "excessvolume_enthalpy") {
|
|
// Get the string containing all of the values
|
|
getFloatArray(xmlChild, vParams, true, "toSI", "excessVolume_Enthalpy");
|
|
if (vParams.size() != 2) {
|
|
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies"
|
|
"excessVolume_Enthalpy for {} : {}: wrong number of params"
|
|
" found. Need 2", aName, bName);
|
|
}
|
|
vh0 = vParams[0];
|
|
vh1 = vParams[1];
|
|
} else if (nodeName == "excessvolume_entropy") {
|
|
// Get the string containing all of the values
|
|
getFloatArray(xmlChild, vParams, true, "toSI", "excessVolume_Entropy");
|
|
if (vParams.size() != 2) {
|
|
throw CanteraError("MargulesVPSSTP::readXMLBinarySpecies"
|
|
"excessVolume_Entropy for {} : {}: wrong number of params"
|
|
" found. Need 2", aName, bName);
|
|
}
|
|
vs0 = vParams[0];
|
|
vs1 = vParams[1];
|
|
}
|
|
}
|
|
addBinaryInteraction(aName, bName, h0, h1, s0, s1, vh0, vh1, vs0, vs1);
|
|
}
|
|
|
|
}
|