Added complex temperature dependence to Lambda term.
This commit is contained in:
Harry Moffat
parent
cd462115c0
commit
39a626b6ce
3 changed files with 138 additions and 53 deletions
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@ -278,10 +278,11 @@ namespace Cantera {
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m_Psi_ijk_LL = b.m_Psi_ijk_LL;
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m_Psi_ijk_P = b.m_Psi_ijk_P;
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m_Psi_ijk_coeff = b.m_Psi_ijk_coeff;
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m_Lambda_ij = b.m_Lambda_ij;
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m_Lambda_ij_L = b.m_Lambda_ij_L;
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m_Lambda_ij_LL = b.m_Lambda_ij_LL;
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m_Lambda_ij_P = b.m_Lambda_ij_P;
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m_Lambda_nj = b.m_Lambda_nj;
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m_Lambda_nj_L = b.m_Lambda_nj_L;
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m_Lambda_nj_LL = b.m_Lambda_nj_LL;
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m_Lambda_nj_P = b.m_Lambda_nj_P;
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m_Lambda_nj_coeff = b.m_Lambda_nj_coeff;
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m_lnActCoeffMolal = b.m_lnActCoeffMolal;
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m_dlnActCoeffMolaldT = b.m_dlnActCoeffMolaldT;
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m_d2lnActCoeffMolaldT2= b.m_d2lnActCoeffMolaldT2;
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@ -1597,10 +1598,11 @@ namespace Cantera {
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m_Psi_ijk_P.resize(m_kk*m_kk*m_kk, 0.0);
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m_Psi_ijk_coeff.resize(TCoeffLength, n, 0.0);
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m_Lambda_ij.resize(leng, leng, 0.0);
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m_Lambda_ij_L.resize(leng, leng, 0.0);
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m_Lambda_ij_LL.resize(leng, leng, 0.0);
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m_Lambda_ij_P.resize(leng, leng, 0.0);
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m_Lambda_nj.resize(leng, leng, 0.0);
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m_Lambda_nj_L.resize(leng, leng, 0.0);
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m_Lambda_nj_LL.resize(leng, leng, 0.0);
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m_Lambda_nj_P.resize(leng, leng, 0.0);
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m_Lambda_nj_coeff.resize(TCoeffLength, maxCounterIJlen, 0.0);
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m_lnActCoeffMolal.resize(leng, 0.0);
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m_dlnActCoeffMolaldT.resize(leng, 0.0);
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@ -2036,7 +2038,44 @@ namespace Cantera {
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}
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}
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// Lambda interactions
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// i must be neutral for this term to be nonzero. We take advantage of this
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// here to lower the operation count.
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for (i = 1; i < m_kk; i++) {
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if (m_speciesCharge[i] == 0.0) {
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for (j = 1; j < m_kk; j++) {
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n = i * m_kk + j;
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const double *Lambda_coeff = m_Lambda_nj_coeff.ptrColumn(n);
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switch (m_formPitzerTemp) {
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case PITZER_TEMP_CONSTANT:
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m_Lambda_nj(i,j) = Lambda_coeff[n];
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break;
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case PITZER_TEMP_LINEAR:
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m_Lambda_nj(i,j) = Lambda_coeff[0] + Lambda_coeff[1]*tlin;
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m_Lambda_nj_L(i,j) = Lambda_coeff[1];
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m_Lambda_nj_LL(i,j) = 0.0;
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case PITZER_TEMP_COMPLEX1:
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m_Lambda_nj(i,j) = Lambda_coeff[0]
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+ Lambda_coeff[1]*tlin
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+ Lambda_coeff[2]*tquad
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+ Lambda_coeff[3]*tinv
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+ Lambda_coeff[4]*tln;
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m_Lambda_nj_L(i,j) = Lambda_coeff[1]
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+ Lambda_coeff[2]*2.0*T
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- Lambda_coeff[3]/(T*T)
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+ Lambda_coeff[4]/T;
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m_Lambda_nj_LL(i,j) =
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Lambda_coeff[2]*2.0
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+ 2.0*Lambda_coeff[3]/(T*T*T)
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- Lambda_coeff[4]/(T*T);
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}
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}
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}
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}
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for (i = 0; i < m_kk; i++) {
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for (j = 0; j < m_kk; j++) {
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for (int k = 0; k < m_kk; k++) {
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@ -2590,7 +2629,7 @@ namespace Cantera {
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* Handle neutral j species
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*/
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if (charge[j] == 0) {
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sum5 = sum5 + molality[j]*2.0*m_Lambda_ij(j,i);
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sum5 = sum5 + molality[j]*2.0*m_Lambda_nj(j,i);
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}
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}
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/*
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@ -2676,7 +2715,7 @@ namespace Cantera {
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* for Anions, do the neutral species interaction
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*/
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if (charge[j] == 0.0) {
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sum5 = sum5 + molality[j]*2.0*m_Lambda_ij(j,i);
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sum5 = sum5 + molality[j]*2.0*m_Lambda_nj(j,i);
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}
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}
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m_lnActCoeffMolal[i] = zsqF + sum1 + sum2 + sum3 + sum4 + sum5;
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@ -2699,7 +2738,7 @@ namespace Cantera {
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if (charge[i] == 0.0 ) {
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sum1 = 0.0;
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for (j = 1; j < m_kk; j++) {
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sum1 = sum1 + molality[j]*2.0*m_Lambda_ij(i,j);
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sum1 = sum1 + molality[j]*2.0*m_Lambda_nj(i,j);
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}
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m_lnActCoeffMolal[i] = sum1;
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gamma[i] = exp(m_lnActCoeffMolal[i]);
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@ -2818,16 +2857,16 @@ namespace Cantera {
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if (charge[j] == 0) {
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for (k = 1; k < m_kk; k++) {
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if (charge[k] < 0.0) {
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sum4 = sum4 + molality[j]*molality[k]*m_Lambda_ij(j,k);
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sum4 = sum4 + molality[j]*molality[k]*m_Lambda_nj(j,k);
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}
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if (charge[k] > 0.0) {
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sum5 = sum5 + molality[j]*molality[k]*m_Lambda_ij(j,k);
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sum5 = sum5 + molality[j]*molality[k]*m_Lambda_nj(j,k);
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}
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if (charge[k] == 0.0) {
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if (k > j) {
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sum6 = sum6 + molality[j]*molality[k]*m_Lambda_ij(j,k);
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sum6 = sum6 + molality[j]*molality[k]*m_Lambda_nj(j,k);
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} else if (k == j) {
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sum6 = sum6 + 0.5 * molality[j]*molality[k]*m_Lambda_ij(j,k);
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sum6 = sum6 + 0.5 * molality[j]*molality[k]*m_Lambda_nj(j,k);
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}
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}
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}
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@ -3394,7 +3433,7 @@ namespace Cantera {
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* Handle neutral j species
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*/
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if (charge[j] == 0) {
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sum5 = sum5 + molality[j]*2.0*m_Lambda_ij_L(j,i);
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sum5 = sum5 + molality[j]*2.0*m_Lambda_nj_L(j,i);
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}
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}
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/*
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@ -3480,7 +3519,7 @@ namespace Cantera {
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* for Anions, do the neutral species interaction
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*/
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if (charge[j] == 0.0) {
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sum5 = sum5 + molality[j]*2.0*m_Lambda_ij_L(j,i);
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sum5 = sum5 + molality[j]*2.0*m_Lambda_nj_L(j,i);
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}
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}
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m_dlnActCoeffMolaldT[i] =
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@ -3504,7 +3543,7 @@ namespace Cantera {
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if (charge[i] == 0.0 ) {
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sum1 = 0.0;
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for (j = 1; j < m_kk; j++) {
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sum1 = sum1 + molality[j]*2.0*m_Lambda_ij_L(i,j);
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sum1 = sum1 + molality[j]*2.0*m_Lambda_nj_L(i,j);
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}
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m_dlnActCoeffMolaldT[i] = sum1;
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gamma[i] = exp(m_dlnActCoeffMolaldT[i]);
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@ -3623,16 +3662,16 @@ namespace Cantera {
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if (charge[j] == 0) {
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for (k = 1; k < m_kk; k++) {
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if (charge[k] < 0.0) {
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sum4 = sum4 + molality[j]*molality[k]*m_Lambda_ij_L(j,k);
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sum4 = sum4 + molality[j]*molality[k]*m_Lambda_nj_L(j,k);
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}
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if (charge[k] > 0.0) {
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sum5 = sum5 + molality[j]*molality[k]*m_Lambda_ij_L(j,k);
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sum5 = sum5 + molality[j]*molality[k]*m_Lambda_nj_L(j,k);
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}
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if (charge[k] == 0.0) {
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if (k > j) {
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sum6 = sum6 + molality[j]*molality[k]*m_Lambda_ij_L(j,k);
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sum6 = sum6 + molality[j]*molality[k]*m_Lambda_nj_L(j,k);
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} else if (k == j) {
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sum6 = sum6 + 0.5 * molality[j]*molality[k]*m_Lambda_ij_L(j,k);
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sum6 = sum6 + 0.5 * molality[j]*molality[k]*m_Lambda_nj_L(j,k);
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}
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}
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}
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@ -4188,7 +4227,7 @@ namespace Cantera {
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* Handle neutral j species
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*/
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if (charge[j] == 0) {
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sum5 = sum5 + molality[j]*2.0*m_Lambda_ij_LL(j,i);
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sum5 = sum5 + molality[j]*2.0*m_Lambda_nj_LL(j,i);
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}
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}
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/*
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@ -4274,7 +4313,7 @@ namespace Cantera {
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* for Anions, do the neutral species interaction
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*/
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if (charge[j] == 0.0) {
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sum5 = sum5 + molality[j]*2.0*m_Lambda_ij_LL(j,i);
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sum5 = sum5 + molality[j]*2.0*m_Lambda_nj_LL(j,i);
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}
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}
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m_d2lnActCoeffMolaldT2[i] =
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@ -4297,7 +4336,7 @@ namespace Cantera {
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if (charge[i] == 0.0 ) {
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sum1 = 0.0;
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for (j = 1; j < m_kk; j++) {
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sum1 = sum1 + molality[j]*2.0*m_Lambda_ij_LL(i,j);
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sum1 = sum1 + molality[j]*2.0*m_Lambda_nj_LL(i,j);
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}
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m_d2lnActCoeffMolaldT2[i] = sum1;
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#ifdef DEBUG_MODE
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@ -4416,16 +4455,16 @@ namespace Cantera {
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if (charge[j] == 0) {
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for (k = 1; k < m_kk; k++) {
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if (charge[k] < 0.0) {
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sum4 = sum4 + molality[j]*molality[k]*m_Lambda_ij_LL(j,k);
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sum4 = sum4 + molality[j]*molality[k]*m_Lambda_nj_LL(j,k);
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}
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if (charge[k] > 0.0) {
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sum5 = sum5 + molality[j]*molality[k]*m_Lambda_ij_LL(j,k);
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sum5 = sum5 + molality[j]*molality[k]*m_Lambda_nj_LL(j,k);
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}
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if (charge[k] == 0.0) {
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if (k > j) {
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sum6 = sum6 + molality[j]*molality[k]*m_Lambda_ij_LL(j,k);
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sum6 = sum6 + molality[j]*molality[k]*m_Lambda_nj_LL(j,k);
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} else if (k == j) {
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sum6 = sum6 + 0.5 * molality[j]*molality[k]*m_Lambda_ij_LL(j,k);
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sum6 = sum6 + 0.5 * molality[j]*molality[k]*m_Lambda_nj_LL(j,k);
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}
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}
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}
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@ -5000,7 +5039,7 @@ namespace Cantera {
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* Handle neutral j species
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*/
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if (charge[j] == 0) {
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sum5 = sum5 + molality[j]*2.0*m_Lambda_ij_L(j,i);
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sum5 = sum5 + molality[j]*2.0*m_Lambda_nj_L(j,i);
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}
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}
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@ -5087,7 +5126,7 @@ namespace Cantera {
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* for Anions, do the neutral species interaction
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*/
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if (charge[j] == 0.0) {
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sum5 = sum5 + molality[j]*2.0*m_Lambda_ij_L(j,i);
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sum5 = sum5 + molality[j]*2.0*m_Lambda_nj_L(j,i);
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}
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}
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m_dlnActCoeffMolaldP[i] =
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@ -5112,7 +5151,7 @@ namespace Cantera {
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if (charge[i] == 0.0 ) {
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sum1 = 0.0;
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for (j = 1; j < m_kk; j++) {
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sum1 = sum1 + molality[j]*2.0*m_Lambda_ij_L(i,j);
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sum1 = sum1 + molality[j]*2.0*m_Lambda_nj_L(i,j);
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}
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m_dlnActCoeffMolaldP[i] = sum1;
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#ifdef DEBUG_MODE
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@ -5232,16 +5271,16 @@ namespace Cantera {
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if (charge[j] == 0) {
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for (k = 1; k < m_kk; k++) {
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if (charge[k] < 0.0) {
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sum4 = sum4 + molality[j]*molality[k]*m_Lambda_ij_P(j,k);
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sum4 = sum4 + molality[j]*molality[k]*m_Lambda_nj_P(j,k);
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}
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if (charge[k] > 0.0) {
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sum5 = sum5 + molality[j]*molality[k]*m_Lambda_ij_P(j,k);
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sum5 = sum5 + molality[j]*molality[k]*m_Lambda_nj_P(j,k);
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}
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if (charge[k] == 0.0) {
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if (k > j) {
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sum6 = sum6 + molality[j]*molality[k]*m_Lambda_ij_P(j,k);
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sum6 = sum6 + molality[j]*molality[k]*m_Lambda_nj_P(j,k);
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} else if (k == j) {
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sum6 = sum6 + 0.5 * molality[j]*molality[k]*m_Lambda_ij_P(j,k);
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sum6 = sum6 + 0.5 * molality[j]*molality[k]*m_Lambda_nj_P(j,k);
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}
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}
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}
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@ -2684,23 +2684,40 @@ namespace Cantera {
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//! Lambda coefficient for the ij interaction
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/*!
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* Array of 2D data used in the Pitzer/HMW formulation.
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* Lambda_ij[i][j] represents the lambda coefficient for the
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* Lambda_nj[n][j] represents the lambda coefficient for the
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* ij interaction. This is a general interaction representing
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* neutral species. The neutral species occupy the first
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* index, i.e., i. The charged species occupy the j coordinate.
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* index, i.e., n. The charged species occupy the j coordinate.
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* neutral, neutral interactions are also included here.
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*/
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Array2D m_Lambda_ij;
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mutable Array2D m_Lambda_nj;
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//! Derivative of Lambda_ij[i][j] wrt T. see m_Lambda_ij
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Array2D m_Lambda_ij_L;
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//! Derivative of Lambda_nj[i][j] wrt T. see m_Lambda_ij
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mutable Array2D m_Lambda_nj_L;
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//! Derivative of Lambda_ij[i][j] wrt TT
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Array2D m_Lambda_ij_LL;
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//! Derivative of Lambda_nj[i][j] wrt TT
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mutable Array2D m_Lambda_nj_LL;
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//! Derivative of Lambda_ij[i][j] wrt P
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Array2D m_Lambda_ij_P;
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//! Derivative of Lambda_nj[i][j] wrt P
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mutable Array2D m_Lambda_nj_P;
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//! Array of coefficients for Lambda_nj[i][j] in the Pitzer/HMW formulation.
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/*!
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* Lambda_ij[i][j] is the value of the theta coefficient
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* for the ij interaction.
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* Array of 2D data used in the Pitzer/HMW formulation.
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* Lambda_ij[i][j] represents the lambda coefficient for the
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* ij interaction. This is a general interaction representing
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* neutral species. The neutral species occupy the first
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* index, i.e., i. The charged species occupy the j coordinate.
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* Neutral, neutral interactions are also included here.
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*
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* n = j + m_kk * i
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*
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* m_Lambda_ij_coeff.ptrColumn(n) is a double* containing
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* the vector of coefficients for the (i,j) interaction.
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*/
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Array2D m_Lambda_nj_coeff;
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//! Logarithm of the activity coefficients on the molality
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//! scale.
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@ -740,6 +740,8 @@ namespace Cantera {
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*/
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void HMWSoln::readXMLLambdaNeutral(XML_Node &BinSalt) {
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string xname = BinSalt.name();
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vector_fp vParams;
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int nParamsFound;
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if (xname != "lambdaNeutral") {
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throw CanteraError("HMWSoln::readXMLLanbdaNeutral",
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"Incorrect name for processing this routine: " + xname);
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@ -777,14 +779,41 @@ namespace Cantera {
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stemp = xmlChild.name();
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string nodeName = lowercase(stemp);
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if (nodeName == "lambda") {
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stemp = xmlChild.value();
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double old = m_Lambda_ij(iSpecies,jSpecies);
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m_Lambda_ij(iSpecies,jSpecies) = atofCheck(stemp.c_str());
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if (old != 0.0) {
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if (old != m_Lambda_ij(iSpecies,jSpecies)) {
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throw CanteraError("HMWSoln::readXMLLambdaNeutral",
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"conflicting values");
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int nCount = iSpecies*m_kk + jSpecies;
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getFloatArray(xmlChild, vParams, false, "", "Lambda");
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nParamsFound = vParams.size();
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if (m_formPitzerTemp == PITZER_TEMP_CONSTANT) {
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if (nParamsFound != 1) {
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throw CanteraError("HMWSoln::readXMLLambdaNeutral::Lambda for " + iName
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+ "::" + jName,
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"wrong number of params found");
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}
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m_Lambda_nj_coeff(0,nCount) = vParams[0];
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m_Lambda_nj(iSpecies,jSpecies) = vParams[0];
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} else if (m_formPitzerTemp == PITZER_TEMP_LINEAR) {
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if (nParamsFound != 2) {
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throw CanteraError("HMWSoln::readXMLLambdaNeutral::Lambda for " + iName
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+ "::" + jName,
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"wrong number of params found");
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}
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m_Lambda_nj_coeff(0,nCount) = vParams[0];
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m_Lambda_nj_coeff(1,nCount) = vParams[1];
|
||||
m_Lambda_nj(iSpecies, jSpecies) = vParams[0];
|
||||
|
||||
} else if (m_formPitzerTemp == PITZER_TEMP_COMPLEX1) {
|
||||
if (nParamsFound == 1) {
|
||||
vParams.resize(5, 0.0);
|
||||
nParamsFound = 5;
|
||||
} else if (nParamsFound != 5) {
|
||||
throw CanteraError("HMWSoln::readXMLLambdaNeutral::Lambda for " + iName
|
||||
+ "::" + jName,
|
||||
"wrong number of params found");
|
||||
}
|
||||
for (i = 0; i < nParamsFound; i++) {
|
||||
m_Lambda_nj_coeff(i,nCount) = vParams[i];
|
||||
}
|
||||
m_Lambda_nj(iSpecies, jSpecies) = vParams[0];
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue