vcs_Gibbs.cpp

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/**
 * @file vcs_Gibbs.cpp
 *   Functions which calculate the extrinsic Gibbs Free energies
 */
/*
 * Copyright (2005) Sandia Corporation. Under the terms of
 * Contract DE-AC04-94AL85000 with Sandia Corporation, the
 * U.S. Government retains certain rights in this software.
 */

#include "cantera/equil/vcs_solve.h"
#include "cantera/equil/vcs_internal.h"
#include "cantera/equil/vcs_VolPhase.h"
#include "math.h"

namespace VCSnonideal
{

/***************************************************************************/
/***************************************************************************/
/***************************************************************************/

double VCS_SOLVE::vcs_Total_Gibbs(double* molesSp, double* chemPot,
                                  double* tPhMoles)

/*************************************************************************
 *
 * vcs_Total_Gibbs:
 *
 *    Calculate the total dimensionless Gibbs free energy
 *     -> Inert species are handled as if they had a standard free
 *        energy of zero.
 *    Note, for this algorithm this function should be MONOTONICALLY
 *    DECREASING.
 *************************************************************************/
{
    double g = 0.0;

    for (size_t iph = 0; iph < m_numPhases; iph++) {
        vcs_VolPhase* Vphase = m_VolPhaseList[iph];
        if ((TPhInertMoles[iph] > 0.0) && (tPhMoles[iph] > 0.0)) {
            g += TPhInertMoles[iph] *
                 log(TPhInertMoles[iph] / tPhMoles[iph]);
            if (Vphase->m_gasPhase) {
                g += TPhInertMoles[iph] * log(m_pressurePA/(1.01325E5));
            }
        }
    }

    for (size_t kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
        if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
            g += molesSp[kspec] * chemPot[kspec];
        }
    }

    return g;
}

// Calculate the total dimensionless Gibbs free energy of a single phase
/*
 *     -> Inert species are handled as if they had a standard free
 *        energy of zero and if they obeyed ideal solution/gas theory
 *
 * @param iphase   ID of the phase
 * @param w        Species mole number vector
 * @param fe       vector of partial molar free energies of the species.
 */
double VCS_SOLVE::vcs_GibbsPhase(size_t iphase, const double* const w,
                                 const double* const fe)
{
    double g = 0.0;
    double phaseMols = 0.0;
    for (size_t kspec = 0; kspec < m_numSpeciesRdc; ++kspec) {
        if (m_phaseID[kspec] == iphase) {
            if (m_speciesUnknownType[kspec] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
                g += w[kspec] * fe[kspec];
                phaseMols += w[kspec];
            }
        }
    }

    if (TPhInertMoles[iphase] > 0.0) {
        phaseMols += TPhInertMoles[iphase];
        g += TPhInertMoles[iphase] * log(TPhInertMoles[iphase] / phaseMols);
        vcs_VolPhase* Vphase = m_VolPhaseList[iphase];
        if (Vphase->m_gasPhase) {
            g += TPhInertMoles[iphase] * log(m_pressurePA/1.01325E5);
        }
    }

    return g;
}

}