void BulkKinetics::getDeltaEntropy(doublereal* deltaS)
{
// Get the partial molar entropy of all species in the solid solution.
thermo().getPartialMolarEntropies(&m_grt[0]);
// Use the stoichiometric manager to find deltaS for each reaction.
getReactionDelta(&m_grt[0], deltaS);
}
void BulkKinetics::getDeltaGibbs(doublereal* deltaG)
{
// Get the chemical potentials of the species in the ideal gas solution.
thermo().getChemPotentials(&m_grt[0]);
// Use the stoichiometric manager to find deltaG for each reaction.
getReactionDelta(&m_grt[0], deltaG);
}
void BulkKinetics::getDeltaSSEnthalpy(doublereal* deltaH)
{
// Get the standard state enthalpies of the species.
thermo().getEnthalpy_RT(&m_grt[0]);
for (size_t k = 0; k < m_kk; k++) {
m_grt[k] *= thermo().RT();
}
// Use the stoichiometric manager to find deltaH for each reaction.
getReactionDelta(&m_grt[0], deltaH);
}
void BulkKinetics::getDeltaSSGibbs(doublereal* deltaG)
{
// Get the standard state chemical potentials of the species. This is the
// array of chemical potentials at unit activity. We define these here as
// the chemical potentials of the pure species at the temperature and
// pressure of the solution.
thermo().getStandardChemPotentials(&m_grt[0]);
// Use the stoichiometric manager to find deltaG for each reaction.
getReactionDelta(&m_grt[0], deltaG);
}
void BulkKinetics::getDeltaSSEntropy(doublereal* deltaS)
{
// Get the standard state entropy of the species. We define these here as
// the entropies of the pure species at the temperature and pressure of the
// solution.
thermo().getEntropy_R(&m_grt[0]);
for (size_t k = 0; k < m_kk; k++) {
m_grt[k] *= GasConstant;
}
// Use the stoichiometric manager to find deltaS for each reaction.
getReactionDelta(&m_grt[0], deltaS);
}
void GasKinetics::getEquilibriumConstants(doublereal* kc)
{
update_rates_T();
thermo().getStandardChemPotentials(&m_grt[0]);
fill(m_rkcn.begin(), m_rkcn.end(), 0.0);
// compute Delta G^0 for all reactions
getReactionDelta(&m_grt[0], &m_rkcn[0]);
doublereal rrt = 1.0/(GasConstant * thermo().temperature());
for (size_t i = 0; i < nReactions(); i++) {
kc[i] = exp(-m_rkcn[i]*rrt + m_dn[i]*m_logStandConc);
}
// force an update of T-dependent properties, so that m_rkcn will
// be updated before it is used next.
m_temp = 0.0;
}
void AqueousKinetics::getEquilibriumConstants(doublereal* kc)
{
_update_rates_T();
thermo().getStandardChemPotentials(m_grt.data());
fill(m_rkcn.begin(), m_rkcn.end(), 0.0);
for (size_t k = 0; k < thermo().nSpecies(); k++) {
doublereal logStandConc_k = thermo().logStandardConc(k);
m_grt[k] -= GasConstant * m_temp * logStandConc_k;
}
// compute Delta G^0 for all reactions
getReactionDelta(m_grt.data(), m_rkcn.data());
doublereal rrt = 1.0 / thermo().RT();
for (size_t i = 0; i < nReactions(); i++) {
kc[i] = exp(-m_rkcn[i]*rrt);
}
// force an update of T-dependent properties, so that m_rkcn will
// be updated before it is used next.
m_temp = 0.0;
}
