void IdealSolidSolnPhase::getGibbs_RT_ref(doublereal* grt) const
{
_updateThermo();
for (size_t k = 0; k != m_kk; k++) {
grt[k] = m_g0_RT[k];
}
}
void IdealSolidSolnPhase::getCp_R_ref(doublereal* cpr) const
{
_updateThermo();
for (size_t k = 0; k != m_kk; k++) {
cpr[k] = m_cp0_R[k];
}
}
void IdealSolidSolnPhase::getEnthalpy_RT_ref(doublereal* hrt) const
{
_updateThermo();
for (size_t k = 0; k != m_kk; k++) {
hrt[k] = m_h0_RT[k];
}
}
void LatticeSolidPhase::getGibbs_RT_ref(doublereal* grt) const
{
_updateThermo();
for (size_t n = 0; n < m_nlattice; n++) {
m_lattice[n]->getGibbs_RT_ref(grt + lkstart_[n]);
}
}
void SurfPhase::
getEnthalpy_RT(doublereal* hrt) const
{
_updateThermo();
double rrt = 1.0/(GasConstant*temperature());
scale(m_h0.begin(), m_h0.end(), hrt, rrt);
}
void MaskellSolidSolnPhase::getPureGibbs(doublereal* gpure) const
{
_updateThermo();
for (size_t sp=0; sp < m_kk; ++sp) {
gpure[sp] = RT() * m_g0_RT[sp];
}
}
void LatticePhase::getGibbs_RT_ref(doublereal* grt) const
{
_updateThermo();
for (size_t k = 0; k < m_kk; k++) {
grt[k] = m_g0_RT[k];
}
}
void SurfPhase::getStandardVolumes(doublereal* vol) const
{
_updateThermo();
for (size_t k = 0; k < m_kk; k++) {
vol[k] = 1.0/standardConcentration(k);
}
}
void IdealSolidSolnPhase::getEntropy_R_ref(doublereal* er) const
{
_updateThermo();
for (size_t k = 0; k != m_kk; k++) {
er[k] = m_s0_R[k];
}
}
void IdealSolidSolnPhase::getGibbs_ref(doublereal* g) const
{
_updateThermo();
double tmp = GasConstant * temperature();
for (size_t k = 0; k != m_kk; k++) {
g[k] = tmp * m_g0_RT[k];
}
}
doublereal MaskellSolidSolnPhase::enthalpy_mole() const
{
_updateThermo();
const doublereal h0 = RT() * mean_X(m_h0_RT);
const doublereal r = moleFraction(product_species_index);
const doublereal fmval = fm(r);
return h0 + r * fmval * h_mixing;
}
doublereal SurfPhase::enthalpy_mole() const
{
if (m_n0 <= 0.0) {
return 0.0;
}
_updateThermo();
return mean_X(DATA_PTR(m_h0));
}
void MaskellSolidSolnPhase::getPureGibbs(doublereal* gpure) const
{
_updateThermo();
const doublereal RT = GasConstant * temperature();
for (size_t sp=0; sp < m_kk; ++sp) {
gpure[sp] = RT * m_g0_RT[sp];
}
}
doublereal MaskellSolidSolnPhase::entropy_mole() const
{
_updateThermo();
const doublereal s0 = GasConstant * mean_X(m_s0_R);
const doublereal r = moleFraction(product_species_index);
const doublereal fmval = fm(r);
const doublereal rfm = r * fmval;
return s0 + GasConstant * (xlogx(1-rfm) - xlogx(rfm) - xlogx(1-r-rfm) - xlogx((1-fmval)*r) - xlogx(1-r) - xlogx(r));
}
doublereal LatticeSolidPhase::cp_mole() const
{
_updateThermo();
doublereal sum = 0.0;
for (size_t n = 0; n < m_nlattice; n++) {
sum += theta_[n] * m_lattice[n]->cp_mole();
}
return sum;
}
void LatticeSolidPhase::getActivityConcentrations(doublereal* c) const {
_updateThermo();
int n;
int strt = 0;
for (n = 0; n < m_nlattice; n++) {
m_lattice[n]->getMoleFractions(c+strt);
strt += m_lattice[n]->nSpecies();
}
}
void LatticeSolidPhase::getStandardChemPotentials(doublereal* mu0) const
{
_updateThermo();
size_t strt = 0;
for (size_t n = 0; n < m_nlattice; n++) {
m_lattice[n]->getStandardChemPotentials(mu0+strt);
strt += m_lattice[n]->nSpecies();
}
}
doublereal SurfPhase::entropy_mole() const
{
_updateThermo();
doublereal s = 0.0;
for (size_t k = 0; k < m_kk; k++) {
s += moleFraction(k) * (m_s0[k] -
GasConstant * log(std::max(concentration(k) * size(k)/m_n0, SmallNumber)));
}
return s;
}
void LatticeSolidPhase::getPartialMolarEnthalpies(doublereal* hbar) const
{
_updateThermo();
size_t strt = 0;
for (size_t n = 0; n < m_lattice.size(); n++) {
size_t nlsp = m_lattice[n]->nSpecies();
m_lattice[n]->getPartialMolarEnthalpies(hbar + strt);
strt += nlsp;
}
}
doublereal LatticeSolidPhase::intEnergy_mole() const {
_updateThermo();
doublereal ndens, sum = 0.0;
int n;
for (n = 0; n < m_nlattice; n++) {
ndens = m_lattice[n]->molarDensity();
sum += ndens * m_lattice[n]->intEnergy_mole();
}
return sum/molarDensity();
}
void LatticeSolidPhase::getPartialMolarVolumes(doublereal* vbar) const
{
_updateThermo();
size_t strt = 0;
for (size_t n = 0; n < m_nlattice; n++) {
size_t nlsp = m_lattice[n]->nSpecies();
m_lattice[n]->getPartialMolarVolumes(vbar + strt);
strt += nlsp;
}
}
void LatticeSolidPhase::getChemPotentials(doublereal* mu) const
{
_updateThermo();
size_t strt = 0;
for (size_t n = 0; n < m_nlattice; n++) {
size_t nlsp = m_lattice[n]->nSpecies();
m_lattice[n]->getChemPotentials(mu+strt);
strt += nlsp;
}
}
void SurfPhase::getChemPotentials(doublereal* mu) const {
_updateThermo();
copy(m_mu0.begin(), m_mu0.end(), mu);
int k;
getActivityConcentrations(DATA_PTR(m_work));
for (k = 0; k < m_kk; k++) {
mu[k] += GasConstant * temperature() *
(log(m_work[k]) - logStandardConc(k));
}
}
void LatticeSolidPhase::modifyOneHf298SS(const size_t k, const doublereal Hf298New)
{
for (size_t n = 0; n < m_lattice.size(); n++) {
if (lkstart_[n+1] < k) {
size_t kk = k-lkstart_[n];
MultiSpeciesThermo& l_spthermo = m_lattice[n]->speciesThermo();
l_spthermo.modifyOneHf298(kk, Hf298New);
}
}
invalidateCache();
_updateThermo();
}
void LatticeSolidPhase::getStandardChemPotentials(doublereal* mu0) const {
_updateThermo();
int n;
int strt = 0;
double dratio;
for (n = 0; n < m_nlattice; n++) {
dratio = m_lattice[n]->molarDensity()/molarDensity();
m_lattice[n]->getStandardChemPotentials(mu0+strt);
scale(mu0 + strt, mu0 + strt + m_lattice[n]->nSpecies(), mu0 + strt, dratio);
strt += m_lattice[n]->nSpecies();
}
}
void LatticeSolidPhase::modifyOneHf298SS(const size_t k, const doublereal Hf298New)
{
for (size_t n = 0; n < m_nlattice; n++) {
if (lkstart_[n+1] < k) {
size_t kk = k-lkstart_[n];
SpeciesThermo& l_spthermo = m_lattice[n]->speciesThermo();
l_spthermo.modifyOneHf298(kk, Hf298New);
}
}
m_tlast += 0.0001234;
_updateThermo();
}
void MaskellSolidSolnPhase::getChemPotentials(doublereal* mu) const
{
_updateThermo();
const doublereal r = moleFraction(product_species_index);
const doublereal pval = p(r);
const doublereal rfm = r * fm(r);
const doublereal DgbarDr = pval * h_mixing +
RT() *
std::log( (std::pow(1 - rfm, pval) * std::pow(rfm, pval) * std::pow(r - rfm, 1 - pval) * r) /
(std::pow(1 - r - rfm, 1 + pval) * (1 - r)) );
mu[product_species_index] = RT() * m_g0_RT[product_species_index] + DgbarDr;
mu[reactant_species_index] = RT() * m_g0_RT[reactant_species_index] - DgbarDr;
}
void LatticeSolidPhase::resetHf298(const size_t k)
{
if (k != npos) {
for (size_t n = 0; n < m_lattice.size(); n++) {
if (lkstart_[n+1] < k) {
size_t kk = k-lkstart_[n];
m_lattice[n]->speciesThermo().resetHf298(kk);
}
}
} else {
for (size_t n = 0; n < m_lattice.size(); n++) {
m_lattice[n]->speciesThermo().resetHf298(npos);
}
}
invalidateCache();
_updateThermo();
}
void MaskellSolidSolnPhase::getActivityCoefficients(doublereal* ac) const
{
_updateThermo();
static const int cacheId = m_cache.getId();
CachedArray cached = m_cache.getArray(cacheId);
if (!cached.validate(temperature(), pressure(), stateMFNumber())) {
cached.value.resize(2);
const doublereal r = moleFraction(product_species_index);
const doublereal pval = p(r);
const doublereal rfm = r * fm(r);
const doublereal A = (std::pow(1 - rfm, pval) * std::pow(rfm, pval) * std::pow(r - rfm, 1 - pval)) /
(std::pow(1 - r - rfm, 1 + pval) * (1 - r));
const doublereal B = pval * h_mixing / RT();
cached.value[product_species_index] = A * std::exp(B);
cached.value[reactant_species_index] = 1 / (A * r * (1-r) ) * std::exp(-B);
}
std::copy(cached.value.begin(), cached.value.end(), ac);
}
doublereal IdealSolidSolnPhase::logStandardConc(size_t k) const
{
_updateThermo();
double res;
switch (m_formGC) {
case 0:
res = 0.0;
break;
case 1:
res = log(1.0/m_speciesMolarVolume[k]);
break;
case 2:
res = log(1.0/m_speciesMolarVolume[m_kk-1]);
break;
default:
throw CanteraError("eosType", "Unknown type");
break;
}
return res;
}
