void MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN() const
{
double T = temperature();
double RT = GasConstant*T;
dlnActCoeffdlnN_.zero();
/*
* Loop over the activity coefficient gamma_k
*/
for (size_t iK = 0; iK < m_kk; iK++) {
for (size_t iM = 0; iM < m_kk; iM++) {
double XM = moleFractions_[iM];
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 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 RedlichKisterVPSSTP::getdlnActCoeffdlnN(const size_t ld, doublereal* dlnActCoeffdlnN)
{
s_update_dlnActCoeff_dX_();
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 MixedSolventElectrolyte::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 MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN() const
{
doublereal delAK, delBK;
double XA, XB, g0, g1,XM;
double T = temperature();
double RT = GasConstant*T;
doublereal delAM, delBM;
dlnActCoeffdlnN_.zero();
/*
* Loop over the activity coefficient gamma_k
*/
for (size_t iK = 0; iK < m_kk; iK++) {
for (size_t iM = 0; iM < m_kk; iM++) {
XM = moleFractions_[iM];
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 = 0.0;
delBK = 0.0;
delAM = 0.0;
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;
}
XA = moleFractions_[iA];
XB = moleFractions_[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;
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);
// double gfac = g0 + g1 * XB;
// double gggg = (delBK - XB) * g1;
// dlnActCoeffdlnN_(iK, iM) += gfac * delAK * ( - XB + delBM);
// dlnActCoeffdlnN_(iK, iM) += gfac * delBK * ( - XA + delAM);
// dlnActCoeffdlnN_(iK, iM) += gfac * (2.0 * XA * XB - delAM * XB - XA * delBM);
// dlnActCoeffdlnN_(iK, iM) += (delAK * XB + XA * delBK - XA * XB) * g1 * (-XB + delBM);
// dlnActCoeffdlnN_(iK, iM) += gggg * ( - 2.0 * XA * XB + delAM * XB + XA * delBM);
// dlnActCoeffdlnN_(iK, iM) += - g1 * XA * XB * (- XB + delBM);
}
dlnActCoeffdlnN_(iK,iM) = XM*dlnActCoeffdlnN_(iK,iM);
}
}
}
