You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
The implementation of chemicalPotentials in SurfPhase does not bound the chemical potentials to finite values at the limit of zero mole fraction for each species. This is different from the behavior of other phase models, and inconsistent with the definition of the partialMolarEntropies method for this phase.
>>>importcanteraasct>>>s=ct.Interface('test/data/surface-phases.yaml', 'Pt-surf')
>>>s.TPX=300, ct.one_atm, 'Pt(s): 0.7, H(s): 0.3, O(s): 0'>>>s.gibbs_mole-12463347.594169196>>>s.chemical_potentialsarray([ -868050.64349966, -39519040.47906478, -inf])
>>>sum(s.chemical_potentials*s.X)
nan# In contrast, entropy is finite>>>s.partial_molar_entropiesarray([ 0. , 455.97960377, 2677.38624304])
# For other phases, chem potentials are finite even at zero mole fraction>>>gas=ct.Solution('h2o2.yaml')
>>>gas.Xarray([1., 0., 0., 0., 0., 0., 0., 0., 0., 0.])
>>>gas.chemical_potentialsarray([-3.92042461e+07, -1.53944629e+09, -1.52217254e+09, -1.78457285e+09,
-1.73880306e+09, -2.02150142e+09, -1.77920778e+09, -1.92926533e+09,
-1.76944793e+09, -1.78048060e+09])
Problem description
The implementation of
chemicalPotentials
inSurfPhase
does not bound the chemical potentials to finite values at the limit of zero mole fraction for each species. This is different from the behavior of other phase models, and inconsistent with the definition of thepartialMolarEntropies
method for this phase.System information
main
at decda93Additional context
This was discovered as part of #1299, which implements Cantera/enhancements#114.
The text was updated successfully, but these errors were encountered: