void PseudoBinaryVPSSTP::calcPseudoBinaryMoleFractions() const {
size_t k;
doublereal sumCat;
doublereal sumAnion;
doublereal sum = 0.0;
switch (PBType_) {
case PBTYPE_PASSTHROUGH:
for (k = 0; k < m_kk; k++) {
PBMoleFractions_[k] = moleFractions_[k];
}
break;
case PBTYPE_SINGLEANION:
sumCat = 0.0;
sumAnion = 0.0;
for (k = 0; k < m_kk; k++) {
moleFractionsTmp_[k] = moleFractions_[k];
}
for (k = 0; k < cationList_.size(); k++) {
sumCat += moleFractions_[cationList_[k]];
}
sumAnion = moleFractions_[anionList_[k]];
PBMoleFractions_[0] = sumCat -sumAnion;
moleFractionsTmp_[indexSpecialSpecies_] -= PBMoleFractions_[0];
for (k = 0; k < numCationSpecies_; k++) {
PBMoleFractions_[1+k] = moleFractionsTmp_[cationList_[k]];
}
for (k = 0; k < numPassThroughSpecies_; k++) {
PBMoleFractions_[neutralPBindexStart + k] =
moleFractions_[cationList_[k]];
}
sum = fmaxx(0.0, PBMoleFractions_[0]);
for (k = 1; k < numPBSpecies_; k++) {
sum += PBMoleFractions_[k];
}
for (k = 0; k < numPBSpecies_; k++) {
PBMoleFractions_[k] /= sum;
}
break;
case PBTYPE_SINGLECATION:
throw CanteraError("eosType", "Unknown type");
break;
case PBTYPE_MULTICATIONANION:
throw CanteraError("eosType", "Unknown type");
break;
default:
throw CanteraError("eosType", "Unknown type");
break;
}
}
void IdealSolnGasVPSS::getPartialMolarEntropies(doublereal* sbar) const {
getEntropy_R(sbar);
doublereal r = GasConstant;
scale(sbar, sbar+m_kk, sbar, r);
for (int k = 0; k < m_kk; k++) {
doublereal xx = fmaxx(SmallNumber, moleFraction(k));
sbar[k] += r * ( - log(xx));
}
}
void IdealSolnGasVPSS::getChemPotentials(doublereal* mu) const {
getStandardChemPotentials(mu);
doublereal xx;
doublereal rt = temperature() * GasConstant;
for (int k = 0; k < m_kk; k++) {
xx = fmaxx(SmallNumber, moleFraction(k));
mu[k] += rt*(log(xx));
}
}
/*
* Get the array of partial molar entropies of the species
* units = J / kmol / K
*/
void PecosGasPhase::getPartialMolarEntropies(doublereal* sbar) const {
const array_fp& _s = entropy_R_ref();
doublereal r = GasConstant;
scale(_s.begin(), _s.end(), sbar, r);
doublereal logp = log(pressure()/m_spthermo->refPressure());
for (int k = 0; k < m_kk; k++) {
doublereal xx = fmaxx(SmallNumber, moleFraction(k));
sbar[k] += r * (- logp - log(xx));
}
}
void PecosGasPhase::getChemPotentials(doublereal* mu) const {
getStandardChemPotentials(mu);
//doublereal logp = log(pressure()/m_spthermo->refPressure());
doublereal xx;
doublereal rt = temperature() * GasConstant;
//const array_fp& g_RT = gibbs_RT_ref();
for (int k = 0; k < m_kk; k++) {
xx = fmaxx(SmallNumber, moleFraction(k));
mu[k] += rt*(log(xx));
}
}
void ConstDensityThermo::getChemPotentials(doublereal* mu) const {
doublereal vdp = (pressure() - m_spthermo->refPressure())/
molarDensity();
doublereal xx;
doublereal rt = temperature() * GasConstant;
const array_fp& g_RT = gibbs_RT();
for (int k = 0; k < m_kk; k++) {
xx = fmaxx(SmallNumber, moleFraction(k));
mu[k] = rt*(g_RT[k] + log(xx)) + vdp;
}
}
void DustyGasTransport::updateTransport_C()
{
m_thermo->getMoleFractions(DATA_PTR(m_x));
// add an offset to avoid a pure species condition
// (check - this may be unnecessary)
int k;
for (k = 0; k < m_nsp; k++) {
m_x[k] = fmaxx(MIN_X, m_x[k]);
}
}
/*
* This is called for every interface call to check whether
* the concentrations have changed. Concentrations change
* whenever the pressure or the mole fraction has changed.
* If it has changed, the recalculations should be done.
*
* Note this should be a lightweight function since it's
* part of all of the interfaces.
*
* @internal
*/
void LiquidTransport::update_conc() {
// If the pressure has changed then the concentrations
// have changed.
doublereal pres = m_thermo->pressure();
bool qReturn = true;
if (pres != m_press) {
qReturn = false;
m_press = pres;
}
int iStateNew = m_thermo->stateMFNumber();
if (iStateNew != m_iStateMF) {
qReturn = false;
m_thermo->getMoleFractions(DATA_PTR(m_molefracs));
m_thermo->getConcentrations(DATA_PTR(m_concentrations));
concTot_ = 0.0;
concTot_tran_ = 0.0;
for (size_t k = 0; k < m_nsp; k++) {
m_molefracs[k] = fmaxx(0.0, m_molefracs[k]);
m_molefracs_tran[k] = fmaxx(MIN_X, m_molefracs[k]);
concTot_tran_ += m_molefracs_tran[k];
concTot_ += m_concentrations[k];
}
dens_ = m_thermo->density();
meanMolecularWeight_ = m_thermo->meanMolecularWeight();
concTot_tran_ *= concTot_;
}
if (qReturn) {
return;
}
// signal that concentration-dependent quantities will need to
// be recomputed before use, and update the local mole
// fractions.
m_visc_conc_ok = false;
// Mixture stuff needs to be evaluated
m_visc_mix_ok = false;
m_diff_mix_ok = false;
m_cond_mix_ok = false;
}
/**
* Return a damping coefficient that keeps the solution after taking one
* Newton step between specified lower and upper bounds. This function only
* considers one domain.
*/
doublereal bound_step(const doublereal* x, const doublereal* step,
Domain1D& r, int loglevel) {
char buf[100];
int np = r.nPoints();
int nv = r.nComponents();
Indx index(nv, np);
doublereal above, below, val, newval;
int m, j;
doublereal fbound = 1.0;
bool wroteTitle = false;
for (m = 0; m < nv; m++) {
above = r.upperBound(m);
below = r.lowerBound(m);
for (j = 0; j < np; j++) {
val = x[index(m,j)];
if (loglevel > 0) {
if (val > above + 1.0e-12 || val < below - 1.0e-12) {
sprintf(buf, "domain %d: %20s(%d) = %10.3e (%10.3e, %10.3e)\n",
r.domainIndex(), r.componentName(m).c_str(), j, val, below, above);
writelog(string("\nERROR: solution out of bounds.\n")+buf);
}
}
newval = val + step[index(m,j)];
if (newval > above) {
fbound = fmaxx( 0.0, fminn( fbound,
(above - val)/(newval - val)));
}
else if (newval < below) {
fbound = fminn(fbound, (val - below)/(val - newval));
}
if (loglevel > 1 && (newval > above || newval < below)) {
if (!wroteTitle) {
writelog("\nNewton step takes solution out of bounds.\n\n");
sprintf(buf," %12s %12s %4s %10s %10s %10s %10s\n",
"domain","component","pt","value","step","min","max");
wroteTitle = true;
writelog(buf);
}
sprintf(buf, " %4i %12s %4i %10.3e %10.3e %10.3e %10.3e\n",
r.domainIndex(), r.componentName(m).c_str(), j, val,
step[index(m,j)], below, above);
writelog(buf);
}
}
}
return fbound;
}
/*
* @internal This is called the first time any transport property
* is requested from Mixture after the concentrations
* have changed.
*/
void MixTransport::update_C()
{
// signal that concentration-dependent quantities will need to
// be recomputed before use, and update the local mole
// fractions.
m_viscmix_ok = false;
m_condmix_ok = false;
m_thermo->getMoleFractions(DATA_PTR(m_molefracs));
// add an offset to avoid a pure species condition
int k;
for (k = 0; k < m_nsp; k++) {
m_molefracs[k] = fmaxx(MIN_X, m_molefracs[k]);
}
}
void MargulesVPSSTP::getChemPotentials(doublereal* mu) const {
doublereal xx;
/*
* First get the standard chemical potentials in
* molar form.
* -> this requires updates of standard state as a function
* of T and P
*/
getStandardChemPotentials(mu);
/*
* Update the activity coefficients
*/
s_update_lnActCoeff();
/*
*
*/
doublereal RT = GasConstant * temperature();
for (int k = 0; k < m_kk; k++) {
xx = fmaxx(moleFractions_[k], xxSmall);
mu[k] += RT * (log(xx) + lnActCoeff_Scaled_[k]);
}
}
