Added m_Mu_nnn to the formulation.
Fixed an error in the update of the pitzer coefficients.
This commit is contained in:
Harry Moffat
parent
39a626b6ce
commit
a8d7e74936
3 changed files with 197 additions and 35 deletions
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@ -441,16 +441,22 @@ namespace Cantera {
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double param = -0.004;
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n = i * m_kk *m_kk + j * m_kk + k ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = i * m_kk *m_kk + k * m_kk + j ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = j * m_kk *m_kk + i * m_kk + k ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = j * m_kk *m_kk + k * m_kk + i ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = k * m_kk *m_kk + j * m_kk + i ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = k * m_kk *m_kk + i * m_kk + j ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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i = speciesIndex("Cl-");
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j = speciesIndex("Na+");
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@ -458,16 +464,22 @@ namespace Cantera {
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param = -0.006;
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n = i * m_kk *m_kk + j * m_kk + k ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = i * m_kk *m_kk + k * m_kk + j ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = j * m_kk *m_kk + i * m_kk + k ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = j * m_kk *m_kk + k * m_kk + i ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = k * m_kk *m_kk + j * m_kk + i ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = k * m_kk *m_kk + i * m_kk + j ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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printCoeffs();
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}
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@ -1604,6 +1616,12 @@ namespace Cantera {
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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_Mu_nnn.resize(leng, 0.0);
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m_Mu_nnn_L.resize(leng, 0.0);
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m_Mu_nnn_LL.resize(leng, 0.0);
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m_Mu_nnn_P.resize(leng, 0.0);
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m_Mu_nnn_coeff.resize(TCoeffLength, leng, 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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m_d2lnActCoeffMolaldT2.resize(leng, 0.0);
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@ -2038,7 +2056,7 @@ namespace Cantera {
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}
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}
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// Lambda interactions
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// Lambda interactions and Mu_nnn
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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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@ -2048,7 +2066,7 @@ namespace Cantera {
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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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m_Lambda_nj(i,j) = Lambda_coeff[0];
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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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@ -2071,19 +2089,48 @@ namespace Cantera {
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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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if (j == i) {
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const double *Mu_coeff = m_Mu_nnn_coeff.ptrColumn(i);
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switch (m_formPitzerTemp) {
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case PITZER_TEMP_CONSTANT:
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m_Mu_nnn[i] = Mu_coeff[0];
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break;
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case PITZER_TEMP_LINEAR:
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m_Mu_nnn[i] = Mu_coeff[0] + Mu_coeff[1]*tlin;
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m_Mu_nnn_L[i] = Mu_coeff[1];
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m_Mu_nnn_LL[i] = 0.0;
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case PITZER_TEMP_COMPLEX1:
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m_Mu_nnn[i] = Mu_coeff[0]
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+ Mu_coeff[1]*tlin
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+ Mu_coeff[2]*tquad
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+ Mu_coeff[3]*tinv
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+ Mu_coeff[4]*tln;
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m_Mu_nnn_L[i] = Mu_coeff[1]
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+ Mu_coeff[2]*2.0*T
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- Mu_coeff[3]/(T*T)
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+ Mu_coeff[4]/T;
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m_Mu_nnn_LL[i] =
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Mu_coeff[2]*2.0
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+ 2.0*Mu_coeff[3]/(T*T*T)
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- Mu_coeff[4]/(T*T);
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}
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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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for (i = 1; i < m_kk; i++) {
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for (j = 1; j < m_kk; j++) {
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for (int k = 1; k < m_kk; k++) {
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n = i * m_kk *m_kk + j * m_kk + k ;
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const double *Psi_coeff = m_Psi_ijk_coeff.ptrColumn(n);
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switch (m_formPitzerTemp) {
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case PITZER_TEMP_CONSTANT:
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m_Psi_ijk[n] = Psi_coeff[n];
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m_Psi_ijk[n] = Psi_coeff[0];
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break;
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case PITZER_TEMP_LINEAR:
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m_Psi_ijk[n] = Psi_coeff[0] + Psi_coeff[1]*tlin;
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@ -2740,7 +2787,8 @@ namespace Cantera {
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for (j = 1; j < m_kk; 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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sum2 = 3.0 * molality[i]* molality[i] * m_Mu_nnn[i];
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m_lnActCoeffMolal[i] = sum1 + sum2;
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gamma[i] = exp(m_lnActCoeffMolal[i]);
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#ifdef DEBUG_MODE
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if (m_debugCalc) {
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@ -2768,6 +2816,7 @@ namespace Cantera {
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sum4 = 0.0;
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sum5 = 0.0;
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double sum6 = 0.0;
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double sum7 = 0.0;
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/*
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* term1 is the DH term in the osmotic coefficient expression
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* b = 1.2 sqrt(kg/gmol) <- arbitrarily set in all Pitzer
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@ -2870,10 +2919,11 @@ namespace Cantera {
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}
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}
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}
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sum7 += molality[j]*molality[j]*molality[j]*m_Mu_nnn[j];
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}
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}
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sum_m_phi_minus_1 = 2.0 *
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(term1 + sum1 + sum2 + sum3 + sum4 + sum5 + sum6);
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(term1 + sum1 + sum2 + sum3 + sum4 + sum5 + sum6 + sum7);
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/*
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* Calculate the osmotic coefficient from
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* osmotic_coeff = 1 + dGex/d(M0noRT) / sum(molality_i)
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@ -3545,7 +3595,8 @@ namespace Cantera {
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for (j = 1; j < m_kk; 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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sum2 = 3.0 * molality[i] * molality[i] * m_Mu_nnn_L[i];
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m_dlnActCoeffMolaldT[i] = sum1 + sum2;
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gamma[i] = exp(m_dlnActCoeffMolaldT[i]);
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#ifdef DEBUG_MODE
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if (m_debugCalc) {
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@ -3572,6 +3623,7 @@ namespace Cantera {
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sum4 = 0.0;
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sum5 = 0.0;
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double sum6 = 0.0;
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double sum7 = 0.0;
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/*
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* term1 is the temperature derivative of the
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* DH term in the osmotic coefficient expression
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@ -3675,10 +3727,11 @@ namespace Cantera {
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}
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}
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}
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sum7 += molality[j]*molality[j]*molality[j]*m_Mu_nnn_L[j];
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}
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}
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sum_m_phi_minus_1 = 2.0 *
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(term1 + sum1 + sum2 + sum3 + sum4 + sum5 + sum6);
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(term1 + sum1 + sum2 + sum3 + sum4 + sum5 + sum6 + sum7);
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/*
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* Calculate the osmotic coefficient from
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* osmotic_coeff = 1 + dGex/d(M0noRT) / sum(molality_i)
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@ -4338,7 +4391,8 @@ namespace Cantera {
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for (j = 1; j < m_kk; 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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sum2 = 3.0 * molality[i] * molality[i] * m_Mu_nnn_LL[i];
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m_d2lnActCoeffMolaldT2[i] = sum1 + sum2;
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#ifdef DEBUG_MODE
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if (m_debugCalc) {
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sni = speciesName(i);
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@ -4365,6 +4419,7 @@ namespace Cantera {
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sum4 = 0.0;
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sum5 = 0.0;
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double sum6 = 0.0;
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double sum7 = 0.0;
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/*
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* term1 is the temperature derivative of the
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* DH term in the osmotic coefficient expression
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@ -4468,10 +4523,12 @@ namespace Cantera {
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}
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}
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}
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sum7 += molality[j] * molality[j] * molality[j] * m_Mu_nnn_LL[j];
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}
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}
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sum_m_phi_minus_1 = 2.0 *
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(term1 + sum1 + sum2 + sum3 + sum4 + sum5 + sum6);
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(term1 + sum1 + sum2 + sum3 + sum4 + sum5 + sum6 + sum7);
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/*
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* Calculate the osmotic coefficient from
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* osmotic_coeff = 1 + dGex/d(M0noRT) / sum(molality_i)
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@ -4557,7 +4614,6 @@ namespace Cantera {
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*/
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void HMWSoln::s_update_dlnMolalityActCoeff_dP() const {
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/*
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* HKM -> Assumption is made that the solvent is
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* species 0.
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@ -4701,8 +4757,7 @@ namespace Cantera {
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" hfunc(x) \n");
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}
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#endif
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/*
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*
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* calculate g(x) and hfunc(x) for each cation-anion pair MX
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@ -4762,7 +4817,7 @@ namespace Cantera {
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}
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/*
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* ------- SUBSECTION TO CALCULATE BMX_L, BprimeMX_L, BphiMX_L ----------
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* ------- SUBSECTION TO CALCULATE BMX_P, BprimeMX_P, BphiMX_P ----------
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* ------- These are now temperature derivatives of the
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* previously calculated quantities.
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*/
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@ -4822,7 +4877,7 @@ namespace Cantera {
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}
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/*
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* --------- SUBSECTION TO CALCULATE CMX_L ----------
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* --------- SUBSECTION TO CALCULATE CMX_P ----------
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* ---------
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*/
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#ifdef DEBUG_MODE
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@ -4973,7 +5028,7 @@ namespace Cantera {
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for (i = 1; i < m_kk; i++) {
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/*
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* -------- SUBSECTION FOR CALCULATING THE dACTCOEFFdT FOR CATIONS -----
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* -------- SUBSECTION FOR CALCULATING THE dACTCOEFFdP FOR CATIONS -----
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* --
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*/
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if (charge[i] > 0 ) {
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@ -5011,7 +5066,6 @@ namespace Cantera {
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}
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}
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if (charge[j] > 0.0) {
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// sum over all cations
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@ -5036,7 +5090,7 @@ namespace Cantera {
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}
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/*
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* Handle neutral j species
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* for Anions, do the neutral species interaction
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*/
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if (charge[j] == 0) {
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sum5 = sum5 + molality[j]*2.0*m_Lambda_nj_L(j,i);
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@ -5061,11 +5115,12 @@ namespace Cantera {
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#endif
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}
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/*
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* ------ SUBSECTION FOR CALCULATING THE dACTCOEFFdT FOR ANIONS ------
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* ------ SUBSECTION FOR CALCULATING THE dACTCOEFFdP FOR ANIONS ------
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*
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*/
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if (charge[i] < 0 ) {
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if (charge[i] < 0) {
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// species i is an anion (negative)
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zsqdFdP = charge[i]*charge[i]*dFdP;
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sum1 = 0.0;
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@ -5142,18 +5197,16 @@ namespace Cantera {
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#endif
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}
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/*
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* ------ SUBSECTION FOR CALCULATING NEUTRAL SOLUTE ACT COEFF -------
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* ------ -> equations agree with my notes,
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* -> Equations agree with Pitzer,
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* ------ SUBSECTION FOR CALCULATING d NEUTRAL SOLUTE ACT COEFF dP -------
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*/
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if (charge[i] == 0.0 ) {
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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_nj_L(i,j);
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sum1 += molality[j]*2.0*m_Lambda_nj_P(i,j);
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}
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m_dlnActCoeffMolaldP[i] = sum1;
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sum2 = 3.0 * molality[i] * molality[i] * m_Mu_nnn_P[i];
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m_dlnActCoeffMolaldP[i] = sum1 + sum2;
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#ifdef DEBUG_MODE
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if (m_debugCalc) {
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sni = speciesName(i);
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@ -5171,7 +5224,7 @@ namespace Cantera {
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#endif
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/*
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* ------ SUBSECTION FOR CALCULATING THE d OSMOTIC COEFF dT ---------
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* ------ SUBSECTION FOR CALCULATING THE d OSMOTIC COEFF dP ---------
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*
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*/
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sum1 = 0.0;
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@ -5180,6 +5233,7 @@ namespace Cantera {
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sum4 = 0.0;
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sum5 = 0.0;
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double sum6 = 0.0;
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double sum7 = 0.0;
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/*
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* term1 is the temperature derivative of the
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* DH term in the osmotic coefficient expression
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@ -5234,7 +5288,7 @@ namespace Cantera {
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}
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}
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/*
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* Loop Over Anions
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*/
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@ -5284,11 +5338,12 @@ namespace Cantera {
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}
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}
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}
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sum7 += molality[j] * molality[j] * molality[j] * m_Mu_nnn_P[j];
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}
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}
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sum_m_phi_minus_1 = 2.0 *
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(term1 + sum1 + sum2 + sum3 + sum4 + sum5 + sum6);
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(term1 + sum1 + sum2 + sum3 + sum4 + sum5 + sum6 + sum7);
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/*
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* Calculate the osmotic coefficient from
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@ -5332,8 +5387,6 @@ namespace Cantera {
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}
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#endif
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}
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/***********************************************************************************************/
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@ -2718,6 +2718,26 @@ namespace Cantera {
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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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//! Mu coefficient for the self-ternary neutral coefficient
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/*!
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* Array of 2D data used in the Pitzer/HMW formulation.
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* Mu_nnn[i] represents the Mu coefficient for the
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* nnn interaction. This is a general interaction representing
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* neutral species interacting with itself.
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*/
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mutable vector_fp m_Mu_nnn;
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mutable vector_fp m_Mu_nnn_L;
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mutable vector_fp m_Mu_nnn_LL;
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mutable vector_fp m_Mu_nnn_P;
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//! Array of coefficients form_Mu_nnn term
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/*!
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*
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*/
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Array2D m_Mu_nnn_coeff;
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//! Logarithm of the activity coefficients on the molality
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//! scale.
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@ -3238,6 +3258,16 @@ namespace Cantera {
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*/
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void readXMLLambdaNeutral(XML_Node &BinSalt);
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//! Process an XML node called "MunnnNeutral"
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/*!
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* This node contains all of the parameters necessary to describe
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* the self-ternary interactions for one neutral species.
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*
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* @param BinSalt reference to the XML_Node named Munnn
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* containing the self-ternary interaction
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*/
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void readXMLMunnnNeutral(XML_Node &BinSalt);
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||||
|
||||
//! Precalculate the IMS Cutoff parameters for typeCutoff = 2
|
||||
void calcIMSCutoffParams_();
|
||||
|
|
|
|||
|
|
@ -819,6 +819,85 @@ namespace Cantera {
|
|||
}
|
||||
}
|
||||
|
||||
/**
|
||||
* Process an XML node called "MunnnNeutral".
|
||||
* This node contains all of the parameters necessary to describe
|
||||
* the self-ternary interactions for one neutral species.
|
||||
*/
|
||||
void HMWSoln::readXMLMunnnNeutral(XML_Node &BinSalt) {
|
||||
string xname = BinSalt.name();
|
||||
vector_fp vParams;
|
||||
int nParamsFound;
|
||||
if (xname != "MunnnNeutral") {
|
||||
throw CanteraError("HMWSoln::readXMLMunnnNeutral",
|
||||
"Incorrect name for processing this routine: " + xname);
|
||||
}
|
||||
double *charge = DATA_PTR(m_speciesCharge);
|
||||
string stemp;
|
||||
string iName = BinSalt.attrib("species1");
|
||||
if (iName == "") {
|
||||
throw CanteraError("HMWSoln::readXMLMunnnNeutral", "no species1 attrib");
|
||||
}
|
||||
|
||||
/*
|
||||
* Find the index of the species in the current phase. It's not
|
||||
* an error to not find the species
|
||||
*/
|
||||
int iSpecies = speciesIndex(iName);
|
||||
if (iSpecies < 0) {
|
||||
return;
|
||||
}
|
||||
if (charge[iSpecies] != 0) {
|
||||
throw CanteraError("HMWSoln::readXMLMunnnNeutral",
|
||||
"neutral charge problem");
|
||||
}
|
||||
|
||||
|
||||
int num = BinSalt.nChildren();
|
||||
for (int i = 0; i < num; i++) {
|
||||
XML_Node &xmlChild = BinSalt.child(i);
|
||||
stemp = xmlChild.name();
|
||||
string nodeName = lowercase(stemp);
|
||||
if (nodeName == "munnn") {
|
||||
getFloatArray(xmlChild, vParams, false, "", "Munnn");
|
||||
nParamsFound = vParams.size();
|
||||
if (m_formPitzerTemp == PITZER_TEMP_CONSTANT) {
|
||||
if (nParamsFound != 1) {
|
||||
throw CanteraError("HMWSoln::readXMLMunnnNeutral::Munnn for " + iName,
|
||||
"wrong number of params found");
|
||||
}
|
||||
m_Mu_nnn_coeff(0,iSpecies) = vParams[0];
|
||||
m_Mu_nnn[iSpecies] = vParams[0];
|
||||
|
||||
} else if (m_formPitzerTemp == PITZER_TEMP_LINEAR) {
|
||||
if (nParamsFound != 2) {
|
||||
throw CanteraError("HMWSoln::readXMLMunnnNeutral::Munnn for " + iName,
|
||||
"wrong number of params found");
|
||||
}
|
||||
m_Mu_nnn_coeff(0, iSpecies) = vParams[0];
|
||||
m_Mu_nnn_coeff(1, iSpecies) = vParams[1];
|
||||
m_Mu_nnn[iSpecies] = 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::readXMLMunnnNeutral::Munnn for " + iName,
|
||||
"wrong number of params found");
|
||||
}
|
||||
for (i = 0; i < nParamsFound; i++) {
|
||||
m_Mu_nnn_coeff(i, iSpecies) = vParams[i];
|
||||
}
|
||||
m_Mu_nnn[iSpecies] = vParams[0];
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
||||
|
||||
/*
|
||||
* Initialization routine for a HMWSoln phase.
|
||||
*
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue