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Fixed an error in the calculation of H_0 and S_0.

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This commit is contained in:
Harry Moffat 2008-08-28 15:30:22 +00:00
parent ceb0d1fccc
commit 9a07381972
2 changed files with 31 additions and 13 deletions
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36
Cantera/src/thermo/PDSS_HKFT.cpp
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@ -41,6 +41,7 @@ namespace Cantera {
m_Y_pr_tr(0.0),
m_Z_pr_tr(0.0),
m_presR_bar(0.0),
m_domega_jdT_prtr(0.0),
m_charge_j(0.0)
{
m_pdssType = cPDSS_MOLAL_HKFT;
@ -69,6 +70,7 @@ namespace Cantera {
m_Y_pr_tr(0.0),
m_Z_pr_tr(0.0),
m_presR_bar(0.0),
m_domega_jdT_prtr(0.0),
m_charge_j(0.0)
{
m_pdssType = cPDSS_MOLAL_HKFT;
@ -98,6 +100,7 @@ namespace Cantera {
m_Y_pr_tr(0.0),
m_Z_pr_tr(0.0),
m_presR_bar(0.0),
m_domega_jdT_prtr(0.0),
m_charge_j(0.0)
{
m_pdssType = cPDSS_MOLAL_HKFT;
@ -421,16 +424,16 @@ namespace Cantera {
/*
* Section to initialize m_Z_pr_tr and m_Y_pr_tr
*/
double temp = 273.15 + 25.;
double pres = OneAtm;
double relepsilon = m_waterProps->relEpsilon(temp, pres, 0);
m_temp = 273.15 + 25.;
m_pres = OneAtm;
double relepsilon = m_waterProps->relEpsilon(m_temp, m_pres, 0);
m_waterSS->setState_TP(temp, pres);
m_waterSS->setState_TP(m_temp, m_pres);
m_densWaterSS = m_waterSS->density();
m_Z_pr_tr = -1.0 / relepsilon;
//double m_Z_pr_tr = -0.0127803;
//printf("m_Z_pr_tr = %20.10g\n", m_Z_pr_tr );
double drelepsilondT = m_waterProps->relEpsilon(temp, pres, 1);
double drelepsilondT = m_waterProps->relEpsilon(m_temp, m_pres, 1);
//double m_Y_pr_tr = -5.799E-5;
m_Y_pr_tr = drelepsilondT / (relepsilon * relepsilon);
//printf("m_Y_pr_tr = %20.10g\n", m_Y_pr_tr );
@ -452,9 +455,24 @@ namespace Cantera {
// an error and exit.
if (fabs(Hcalc -DHjmol) > 100.* 1.0E3 * 4.184) {
throw CanteraError(" PDSS_HKFT::initThermo()",
"DHjmol is not consistent with G and S" + fp2str(Hcalc) + " vs " + fp2str(DHjmol));
"DHjmol is not consistent with G and S" +
fp2str(Hcalc) + " vs " + fp2str(DHjmol));
}
double nu = 166027;
double r_e_j_pr_tr = m_charge_j * m_charge_j / (m_omega_pr_tr/nu + m_charge_j/3.082);
double gval = gstar(m_temp, m_pres, 0);
double dgvaldT = gstar(m_temp, m_pres, 1);
double r_e_j = r_e_j_pr_tr + fabs(m_charge_j) * gval;
double dr_e_jdT = fabs(m_charge_j) * dgvaldT;
m_domega_jdT_prtr = - nu * (m_charge_j * m_charge_j / (r_e_j * r_e_j) * dr_e_jdT)
+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
}
@ -698,9 +716,7 @@ namespace Cantera {
double otterm = domega_jdT * (Z + 1.0);
double domega_jdT_prtr = 0.0;
double otrterm = - domega_jdT_prtr * m_Z_pr_tr + 1.0;
double otrterm = - m_domega_jdT_prtr * (m_Z_pr_tr + 1.0);
double deltaS_calgmol = c1term + c2term + a3term + a4term + wterm + wrterm + otterm + otrterm;

8
Cantera/src/thermo/PDSS_HKFT.h
View file

@ -548,13 +548,15 @@ namespace Cantera {
//! y = dZdT = 1/(esp*esp) desp/dT
double m_Y_pr_tr;
//double m_Y_pr_tr = -5.799E-5;
double m_Z_pr_tr;
//double m_Z_pr_tr = -0.0127803;
//! Reference pressure is 1 atm in units of bar= 1.0132
doublereal m_presR_bar;
//! small value that is not quite zero
doublereal m_domega_jdT_prtr;
//! Charge of the ion
doublereal m_charge_j;