コード例 #1
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void RedlichKisterVPSSTP::getd2lnActCoeffdT2(doublereal* d2lnActCoeffdT2) const
{
    s_update_dlnActCoeff_dT();
    for (size_t k = 0; k < m_kk; k++) {
        d2lnActCoeffdT2[k] = d2lnActCoeffdT2_Scaled_[k];
    }
}
コード例 #2
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void MixedSolventElectrolyte::getd2lnActCoeffdT2(doublereal* d2lnActCoeffdT2) const
{
    s_update_dlnActCoeff_dT();
    for (size_t k = 0; k < m_kk; k++) {
        d2lnActCoeffdT2[k] = d2lnActCoeffdT2_Scaled_[k];
    }
}
コード例 #3
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void RedlichKisterVPSSTP::getPartialMolarEntropies(doublereal* sbar) const
{
    /*
     * Get the nondimensional standard state entropies
     */
    getEntropy_R(sbar);
    double T = temperature();
    /*
     * Update the activity coefficients, This also update the
     * internally stored molalities.
     */
    s_update_lnActCoeff();
    s_update_dlnActCoeff_dT();

    for (size_t k = 0; k < m_kk; k++) {
        double xx = std::max(moleFractions_[k], SmallNumber);
        sbar[k] += - lnActCoeff_Scaled_[k] -log(xx) - T * dlnActCoeffdT_Scaled_[k];
    }
    /*
     * dimensionalize it.
     */
    for (size_t k = 0; k < m_kk; k++) {
        sbar[k] *= GasConstant;
    }
}
コード例 #4
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void MixedSolventElectrolyte::getPartialMolarEnthalpies(doublereal* hbar) const
{
    /*
     * Get the nondimensional standard state enthalpies
     */
    getEnthalpy_RT(hbar);
    /*
     * dimensionalize it.
     */
    double T = temperature();
    double RT = GasConstant * T;
    for (size_t k = 0; k < m_kk; k++) {
        hbar[k] *= RT;
    }
    /*
     * Update the activity coefficients, This also update the
     * internally stored molalities.
     */
    s_update_lnActCoeff();
    s_update_dlnActCoeff_dT();
    double RTT = RT * T;
    for (size_t k = 0; k < m_kk; k++) {
        hbar[k] -= RTT * dlnActCoeffdT_Scaled_[k];
    }
}
コード例 #5
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void MargulesVPSSTP::getdlnActCoeffds(const doublereal dTds, const doublereal* const dXds,
                                       doublereal* dlnActCoeffds) const
{
    double T = temperature();
    s_update_dlnActCoeff_dT();
    for (size_t iK = 0; iK < m_kk; iK++) {
        dlnActCoeffds[iK] = 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];
        double XA = moleFractions_[iA];
        double XB = moleFractions_[iB];
        double dXA = dXds[iA];
        double dXB = dXds[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();
        const doublereal g02g1XB = g0 + 2*g1*XB;
        const doublereal g2XAdXB = 2*g1*XA*dXB;
        const doublereal all = (-XB * dXA - XA *dXB) * g02g1XB - XB *g2XAdXB;
        for (size_t iK = 0; iK < m_kk; iK++) {
            dlnActCoeffds[iK] += all + dlnActCoeffdT_Scaled_[iK]*dTds;
        }
        dlnActCoeffds[iA] += dXB * g02g1XB;
        dlnActCoeffds[iB] += dXA * g02g1XB + g2XAdXB;
    }
}
コード例 #6
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void MargulesVPSSTP::getdlnActCoeffdT(doublereal* dlnActCoeffdT) const
{
    s_update_dlnActCoeff_dT();
    for (size_t k = 0; k < m_kk; k++) {
        dlnActCoeffdT[k] = dlnActCoeffdT_Scaled_[k];
    }
}
コード例 #7
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void RedlichKisterVPSSTP::getdlnActCoeffds(const doublereal dTds, const doublereal* const dXds,
        doublereal* dlnActCoeffds) const
{
    s_update_dlnActCoeff_dT();
    s_update_dlnActCoeff_dX_();
    for (size_t k = 0; k < m_kk; k++) {
        dlnActCoeffds[k] = dlnActCoeffdT_Scaled_[k] * dTds;
        for (size_t l = 0; l < m_kk; l++) {
            dlnActCoeffds[k] += dlnActCoeff_dX_(k, l) * dXds[l];
        }
    }
}
コード例 #8
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void MargulesVPSSTP::getPartialMolarEnthalpies(doublereal* hbar) const
{
    // Get the nondimensional standard state enthalpies
    getEnthalpy_RT(hbar);

    // dimensionalize it.
    for (size_t k = 0; k < m_kk; k++) {
        hbar[k] *= RT();
    }

    // Update the activity coefficients, This also update the internally stored
    // molalities.
    s_update_lnActCoeff();
    s_update_dlnActCoeff_dT();
    for (size_t k = 0; k < m_kk; k++) {
        hbar[k] -= RT() * temperature() * dlnActCoeffdT_Scaled_[k];
    }
}
コード例 #9
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void RedlichKisterVPSSTP::getPartialMolarCp(doublereal* cpbar) const
{
    getCp_R(cpbar);
    double T = temperature();

    // Update the activity coefficients, This also update the internally stored
    // molalities.
    s_update_lnActCoeff();
    s_update_dlnActCoeff_dT();

    for (size_t k = 0; k < m_kk; k++) {
        cpbar[k] -= 2 * T * dlnActCoeffdT_Scaled_[k] + T * T * d2lnActCoeffdT2_Scaled_[k];
    }
    // dimensionalize it.
    for (size_t k = 0; k < m_kk; k++) {
        cpbar[k] *= GasConstant;
    }
}
コード例 #10
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void  MixedSolventElectrolyte::getdlnActCoeffds(const doublereal dTds, const doublereal* const dXds,
        doublereal* dlnActCoeffds) const
{
    int delAK, delBK;
    double XA, XB, g0, g1, dXA, dXB;
    double T = temperature();
    double RT = GasConstant*T;

    //fvo_zero_dbl_1(dlnActCoeff, m_kk);
    s_update_dlnActCoeff_dT();

    for (size_t iK = 0; iK < m_kk; iK++) {
        dlnActCoeffds[iK] = 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];

            delAK = 0;
            delBK = 0;

            if (iA==iK) {
                delAK = 1;
            } else if (iB==iK) {
                delBK = 1;
            }

            XA = moleFractions_[iA];
            XB = moleFractions_[iB];

            dXA = dXds[iA];
            dXB = dXds[iB];

            g0 = (m_HE_b_ij[i] - T * m_SE_b_ij[i]) / RT;
            g1 = (m_HE_c_ij[i] - T * m_SE_c_ij[i]) / RT;

            dlnActCoeffds[iK] += ((delBK-XB)*dXA + (delAK-XA)*dXB)*(g0+2*g1*XB) + (delBK-XB)*2*g1*XA*dXB
                                 + dlnActCoeffdT_Scaled_[iK]*dTds;
        }
    }
}
コード例 #11
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void RedlichKisterVPSSTP::getPartialMolarCp(doublereal* cpbar) const
{
    /*
     * Get the nondimensional standard state entropies
     */
    getCp_R(cpbar);
    double T = temperature();
    /*
     * Update the activity coefficients, This also update the
     * internally stored molalities.
     */
    s_update_lnActCoeff();
    s_update_dlnActCoeff_dT();

    for (size_t k = 0; k < m_kk; k++) {
        cpbar[k] -= 2 * T * dlnActCoeffdT_Scaled_[k] + T * T * d2lnActCoeffdT2_Scaled_[k];
    }
    /*
     * dimensionalize it.
     */
    for (size_t k = 0; k < m_kk; k++) {
        cpbar[k] *= GasConstant;
    }
}