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Added to calcMolalitiesCropped(). Added functionality to this routine.

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This commit is contained in:
Harry Moffat 2009-01-19 17:36:52 +00:00
parent ede1dcd93f
commit 466d57250b
1 changed files with 22 additions and 2 deletions
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24
Cantera/src/thermo/HMWSoln.cpp
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@ -1965,14 +1965,34 @@ namespace Cantera {
if (xmolSolvent >= MC_X_o_cutoff_) {
return;
}
m_molalitiesAreCropped = true;
double poly = MC_apCut_ + MC_bpCut_ * xmolSolvent + MC_dpCut_* xmolSolvent * xmolSolvent;
double p = xmolSolvent + MC_epCut_ + exp(- xmolSolvent/ MC_cpCut_) * poly;
double denomInv = 1.0/ (m_Mnaught * p);
for (int k = 0; k < m_kk; k++) {
for (k = 0; k < m_kk; k++) {
m_molalitiesCropped[k] = molF[k] * denomInv ;
}
// Do a further check to see if the Ionic strength is below a max value
// Reduce the molalities to enforce this. Note, this algorithm preserves
// the charge neutrality of the solution after cropping.
Itmp = 0.0;
for (k = 0; k < m_kk; k++) {
double charge = m_speciesCharge[k];
Itmp += m_molalitiesCropped[k] * charge * charge;
}
if (Itmp > m_maxIionicStrength) {
double ratio = Itmp / m_maxIionicStrength;
for (k = 0; k < m_kk; k++) {
double charge = m_speciesCharge[k];
if (charge != 0.0) {
m_molalitiesCropped[k] *= ratio;
}
}
}
}
}