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Added pure cropping on the molar gamma_o and gamma_k. this seems to

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be the most robust and to-the-point.
This commit is contained in:
Harry Moffat 2009-01-17 05:42:50 +00:00
parent 793daa0194
commit 6942cb3260
3 changed files with 69 additions and 4 deletions
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66
Cantera/src/thermo/HMWSoln.cpp
View file

@ -75,6 +75,8 @@ namespace Cantera {
MC_apCut_(0.0),
MC_bpCut_(0.0),
MC_cpCut_(0.0),
CROP_ln_gamma_o_min(-25.0),
CROP_ln_gamma_k_max(23.0),
m_debugCalc(0)
{
for (int i = 0; i < 17; i++) {
@ -128,6 +130,8 @@ namespace Cantera {
MC_apCut_(0.0),
MC_bpCut_(0.0),
MC_cpCut_(0.0),
CROP_ln_gamma_o_min(-25.0),
CROP_ln_gamma_k_max(23.0),
m_debugCalc(0)
{
for (int i = 0; i < 17; i++) {
@ -175,6 +179,8 @@ namespace Cantera {
MC_apCut_(0.0),
MC_bpCut_(0.0),
MC_cpCut_(0.0),
CROP_ln_gamma_o_min(-25.0),
CROP_ln_gamma_k_max(23.0),
m_debugCalc(0)
{
for (int i = 0; i < 17; i++) {
@ -228,6 +234,8 @@ namespace Cantera {
MC_apCut_(0.0),
MC_bpCut_(0.0),
MC_cpCut_(0.0),
CROP_ln_gamma_o_min(-25.0),
CROP_ln_gamma_k_max(23.0),
m_debugCalc(0)
{
/*
@ -380,7 +388,8 @@ namespace Cantera {
MC_apCut_ = b.MC_apCut_;
MC_bpCut_ = b.MC_bpCut_;
MC_cpCut_ = b.MC_cpCut_;
CROP_ln_gamma_o_min = b.CROP_ln_gamma_o_min;
CROP_ln_gamma_k_max = b.CROP_ln_gamma_k_max;
m_CounterIJ = b.m_CounterIJ;
m_molalitiesCropped = b.m_molalitiesCropped;
m_molalitiesAreCropped= b.m_molalitiesAreCropped;
@ -454,6 +463,8 @@ namespace Cantera {
MC_apCut_(0.0),
MC_bpCut_(0.0),
MC_cpCut_(0.0),
CROP_ln_gamma_o_min(-25.0),
CROP_ln_gamma_k_max(23.0),
m_debugCalc(0)
{
if (testProb != 1) {
@ -1800,13 +1811,19 @@ namespace Cantera {
double xmolSolvent = moleFraction(m_indexSolvent);
double xx = MAX(m_xmolSolventMIN, xmolSolvent);
double lnActCoeffMolal0 = - log(xx) + (xx - 1.0)/xx;
double lnxs = log(xx);
for (int k = 1; k < m_kk; k++) {
m_lnActCoeffMolal_Unscaled[k] += IMS_lnActCoeffMolal_[k];
if (m_lnActCoeffMolal_Unscaled[k] > (CROP_ln_gamma_k_max + lnxs)) {
m_lnActCoeffMolal_Unscaled[k] = CROP_ln_gamma_k_max + lnxs;
}
}
m_lnActCoeffMolal_Unscaled[0] += (IMS_lnActCoeffMolal_[0] - lnActCoeffMolal0);
if (m_lnActCoeffMolal_Unscaled[0] < CROP_ln_gamma_o_min - lnxs) {
m_lnActCoeffMolal_Unscaled[0] = CROP_ln_gamma_o_min - lnxs;
}
/*
* Now do the pH Scaling
@ -3345,10 +3362,27 @@ namespace Cantera {
* Do the actual calculation of the unscaled temperature derivatives
*/
s_updatePitzer_dlnMolalityActCoeff_dT();
double xmolSolvent = moleFraction(m_indexSolvent);
double xx = MAX(m_xmolSolventMIN, xmolSolvent);
double lnxs = log(xx);
for (int k = 1; k < m_kk; k++) {
if (m_lnActCoeffMolal_Unscaled[k] >= (CROP_ln_gamma_k_max + lnxs)) {
m_dlnActCoeffMolaldT_Unscaled[k] = 0.0;
}
}
if (m_lnActCoeffMolal_Unscaled[0] < CROP_ln_gamma_o_min - lnxs) {
m_dlnActCoeffMolaldT_Unscaled[0] = 0.0;
}
/*
* Do the pH scaling to the derivatives
*/
s_updateScaling_pHScaling_dT();
}
/*************************************************************************************/
@ -4197,6 +4231,20 @@ namespace Cantera {
* Calculate the unscaled 2nd derivatives
*/
s_updatePitzer_d2lnMolalityActCoeff_dT2();
double xmolSolvent = moleFraction(m_indexSolvent);
double xx = MAX(m_xmolSolventMIN, xmolSolvent);
double lnxs = log(xx);
for (int k = 1; k < m_kk; k++) {
if (m_lnActCoeffMolal_Unscaled[k] >= (CROP_ln_gamma_k_max + lnxs)) {
m_d2lnActCoeffMolaldT2_Unscaled[k] = 0.0;
}
}
if (m_lnActCoeffMolal_Unscaled[0] < CROP_ln_gamma_o_min - lnxs) {
m_d2lnActCoeffMolaldT2_Unscaled[0] = 0.0;
}
/*
* Scale the 2nd derivatives
*/
@ -5074,6 +5122,20 @@ namespace Cantera {
s_updatePitzer_dlnMolalityActCoeff_dP();
double xmolSolvent = moleFraction(m_indexSolvent);
double xx = MAX(m_xmolSolventMIN, xmolSolvent);
double lnxs = log(xx);
for (int k = 1; k < m_kk; k++) {
if (m_lnActCoeffMolal_Unscaled[k] >= (CROP_ln_gamma_k_max + lnxs)) {
m_dlnActCoeffMolaldP_Unscaled[k] = 0.0;
}
}
if (m_lnActCoeffMolal_Unscaled[0] < CROP_ln_gamma_o_min - lnxs) {
m_dlnActCoeffMolaldP_Unscaled[0] = 0.0;
}
s_updateScaling_pHScaling_dP();
}

3
Cantera/src/thermo/HMWSoln.h
View file

@ -3193,6 +3193,9 @@ namespace Cantera {
//! Parameter in the Molality Exp cutoff treatment
doublereal MC_cpCut_;
doublereal CROP_ln_gamma_o_min;
doublereal CROP_ln_gamma_k_max;
//! Local error routine
/*!

4
Cantera/src/thermo/HMWSoln_input.cpp
View file

@ -1685,9 +1685,9 @@ namespace Cantera {
// Precalculate the MC Cutoff parameters
void HMWSoln::calcMCCutoffParams_() {
MC_X_o_min_ = 0.3;
MC_X_o_min_ = 0.35;
MC_X_o_cutoff_ = 0.6;
MC_slopepCut_ = 0.05;
MC_slopepCut_ = 0.02;
MC_cpCut_ = 0.25;
// Initial starting values