void MineralEQ3::convertDGFormation()
{
// Ok let's get the element compositions and conversion factors.
doublereal totalSum = 0.0;
for (size_t m = 0; m < nElements(); m++) {
double na = nAtoms(0, m);
if (na > 0.0) {
totalSum += na * LookupGe(elementName(m));
}
}
// Ok, now do the calculation. Convert to joules kmol-1
doublereal dg = m_deltaG_formation_pr_tr * toSI("cal/gmol");
//! Store the result into an internal variable.
m_Mu0_pr_tr = dg + totalSum;
double Hcalc = m_Mu0_pr_tr + 298.15 * m_Entrop_pr_tr * toSI("cal/gmol");
double DHjmol = m_deltaH_formation_pr_tr * toSI("kal/gmol");
// If the discrepancy is greater than 100 cal gmol-1, print an error
if (fabs(Hcalc -DHjmol) > 100 * toSI("cal/gmol")) {
throw CanteraError("installMinEQ3asShomateThermoFromXML()",
"DHjmol is not consistent with G and S: {} vs {}",
Hcalc, DHjmol);
}
}
void MineralEQ3::convertDGFormation() {
/*
* Ok let's get the element compositions and conversion factors.
*/
int ne = nElements();
doublereal na;
doublereal ge;
string ename;
doublereal totalSum = 0.0;
for (int m = 0; m < ne; m++) {
na = nAtoms(0, m);
if (na > 0.0) {
ename = elementName(m);
ge = LookupGe(ename);
totalSum += na * ge;
}
}
// Add in the charge
// if (m_charge_j != 0.0) {
// ename = "H";
// ge = LookupGe(ename);
// totalSum -= m_charge_j * ge;
//}
// Ok, now do the calculation. Convert to joules kmol-1
doublereal dg = m_deltaG_formation_pr_tr * 4.184 * 1.0E3;
//! Store the result into an internal variable.
m_Mu0_pr_tr = dg + totalSum;
}
static doublereal convertDGFormation(int k, ThermoPhase *th_ptr) {
/*
* Ok let's get the element compositions and conversion factors.
*/
int ne = th_ptr->nElements();
doublereal na;
doublereal ge;
string ename;
doublereal totalSum = 0.0;
for (int m = 0; m < ne; m++) {
na = th_ptr->nAtoms(k, m);
if (na > 0.0) {
ename = th_ptr->elementName(m);
ge = LookupGe(ename, th_ptr);
totalSum += na * ge;
}
}
return totalSum;
}
