Fixed the HKFT standard state for neutral aqueous species.
Fixed a dimensioning error in HMWSoln
This commit is contained in:
Harry Moffat
parent
a8d7e74936
commit
325ee0765e
2 changed files with 93 additions and 66 deletions
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@ -1614,7 +1614,7 @@ namespace Cantera {
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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_Lambda_nj_coeff.resize(TCoeffLength, leng * leng, 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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@ -267,28 +267,36 @@ namespace Cantera {
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doublereal a4term = m_a4 / (m_temp - 228.) / (m_temp - 228.) / (m_temp - 228.) * 2.0 * m_temp
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* log((2600. + pbar)/(2600. + m_presR_bar));
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doublereal nu = 166027;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal omega_j;
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doublereal domega_jdT;
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doublereal d2omega_jdT2;
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if (m_charge_j == 0.0) {
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omega_j = m_omega_pr_tr;
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domega_jdT = 0.0;
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d2omega_jdT2 = 0.0;
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} else {
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doublereal nu = 166027;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal dgvaldT = gstar(m_temp, m_pres, 1);
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doublereal d2gvaldT2 = gstar(m_temp, m_pres, 2);
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doublereal dgvaldT = gstar(m_temp, m_pres, 1);
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doublereal d2gvaldT2 = gstar(m_temp, m_pres, 2);
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
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doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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doublereal domega_jdT = - 2.0 * nu * (m_charge_j * m_charge_j * m_charge_j * m_charge_j / (r_e_j * r_e_j* r_e_j)
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- m_charge_j / (3.082 + gval) / (3.082 + gval) / (3.082 + gval)) * dgvaldT * dgvaldT
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- nu * (m_charge_j * m_charge_j * fabs(m_charge_j) / (r_e_j * r_e_j)
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- m_charge_j / (3.082 + gval) / (3.082 + gval)) * d2gvaldT2;
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domega_jdT = - 2.0 * nu * (m_charge_j * m_charge_j * m_charge_j * m_charge_j / (r_e_j * r_e_j* r_e_j)
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- m_charge_j / (3.082 + gval) / (3.082 + gval) / (3.082 + gval)) * dgvaldT * dgvaldT
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- nu * (m_charge_j * m_charge_j * fabs(m_charge_j) / (r_e_j * r_e_j)
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- m_charge_j / (3.082 + gval) / (3.082 + gval)) * d2gvaldT2;
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d2omega_jdT2 = nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
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}
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doublereal d2omega_jdT2 = nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
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doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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doublereal drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
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@ -326,8 +334,6 @@ namespace Cantera {
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doublereal
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PDSS_HKFT::molarVolume() const {
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// doublereal pbar = m_pres * 1.0E-5;
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doublereal a1term = m_a1 * 1.0E-5;
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doublereal a2term = m_a2 / (2600.E5 + m_pres);
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@ -336,25 +342,32 @@ namespace Cantera {
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doublereal a4term = m_a4 / (m_temp - 228.) / (2600.E5 + m_pres);
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doublereal nu = 166027.;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal omega_j;
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doublereal domega_jdP;
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if (m_charge_j == 0.0) {
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omega_j = m_omega_pr_tr;
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domega_jdP = 0.0;
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} else {
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doublereal nu = 166027.;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal dgvaldP = gstar(m_temp, m_pres, 3);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal dgvaldP = gstar(m_temp, m_pres, 3);
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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doublereal dr_e_jdP = fabs(m_charge_j) * dgvaldP;
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doublereal domega_jdP = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdP)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldP;
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omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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doublereal dr_e_jdP = fabs(m_charge_j) * dgvaldP;
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domega_jdP = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdP)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldP;
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}
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doublereal drelepsilondP = m_waterProps->relEpsilon(m_temp, m_pres, 3);
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doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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doublereal Q = drelepsilondP / (relepsilon * relepsilon);
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doublereal Z = -1.0 / relepsilon;
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@ -485,13 +498,11 @@ namespace Cantera {
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m_waterSS->setState_TP(m_temp, m_pres);
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m_densWaterSS = m_waterSS->density();
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m_Z_pr_tr = -1.0 / relepsilon;
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//doublereal m_Z_pr_tr = -0.0127803;
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//printf("m_Z_pr_tr = %20.10g\n", m_Z_pr_tr );
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doublereal drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
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//doublereal m_Y_pr_tr = -5.799E-5;
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m_Y_pr_tr = drelepsilondT / (relepsilon * relepsilon);
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//printf("m_Y_pr_tr = %20.10g\n", m_Y_pr_tr );
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m_Y_pr_tr = drelepsilondT / (relepsilon * relepsilon);
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m_waterProps = new WaterProps(m_waterSS);
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m_presR_bar = OneAtm / 1.0E5;
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@ -513,18 +524,27 @@ namespace Cantera {
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fp2str(Hcalc) + " vs " + fp2str(DHjmol));
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}
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doublereal nu = 166027;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal r_e_j_pr_tr;
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if (m_charge_j != 0.0) {
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r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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} else {
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r_e_j_pr_tr = 0.0;
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}
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if (m_charge_j == 0.0) {
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m_domega_jdT_prtr = 0.0;
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} else {
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal dgvaldT = gstar(m_temp, m_pres, 1);
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doublereal dgvaldT = gstar(m_temp, m_pres, 1);
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
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m_domega_jdT_prtr = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
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m_domega_jdT_prtr = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
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}
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}
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@ -664,9 +684,6 @@ namespace Cantera {
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throw CanteraError("PDSS_HKFT::constructPDSSXML", " missing omega_Pr_Tr field");
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}
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// std::string id = "";
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//initThermoXML(phaseNode, id);
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}
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void PDSS_HKFT::constructPDSSFile(VPStandardStateTP *tp, int spindex,
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@ -727,14 +744,16 @@ namespace Cantera {
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doublereal a4term = m_a4 / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar));
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doublereal nu = 166027;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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doublereal omega_j;
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if (m_charge_j == 0.0) {
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omega_j = m_omega_pr_tr;
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} else {
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doublereal nu = 166027;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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}
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doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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@ -767,21 +786,29 @@ namespace Cantera {
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doublereal a4term = m_a4 / (m_temp - 228.) / (m_temp - 228.) * log((2600. + pbar)/(2600. + m_presR_bar));
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doublereal nu = 166027;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal omega_j;
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doublereal domega_jdT;
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if (m_charge_j == 0.0) {
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omega_j = m_omega_pr_tr;
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domega_jdT = 0.0;
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} else {
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doublereal nu = 166027;
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doublereal r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal gval = gstar(m_temp, m_pres, 0);
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doublereal dgvaldT = gstar(m_temp, m_pres, 1);
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doublereal dgvaldT = gstar(m_temp, m_pres, 1);
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
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doublereal r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
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doublereal dr_e_jdT = fabs(m_charge_j) * dgvaldT;
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doublereal omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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doublereal domega_jdT = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
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omega_j = nu * (m_charge_j * m_charge_j / r_e_j - m_charge_j / (3.082 + gval) );
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domega_jdT = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
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}
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doublereal relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
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doublereal drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
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