search

feos-org / feos

FeOs - A Framework for Equations of State and Classical Density Functional Theory
Other
108 stars 22 forks source link

Make critical point calculation more robust #236

Open g-bauer opened 3 months ago

g-bauer commented 3 months ago

Depending on initial values, the critical point routine may return the wrong state. We currently only check if the result for a temperature is OK (and then we don't check additional temperatures) but a more rigorous check is needed.

ianhbell commented 1 month ago

Are you concerned with pure fluids or mixtures here?

g-bauer commented 1 month ago

@ianhbell Pure fluids for now. I noticed in the SAFT-VR Mie notebook when I tried to reproduce Lafitte's results that some seemingly converged results are not correct. Changing the initial temperature solves this and so does a stability analysis - but is expensive to run.

ianhbell commented 1 month ago

Also, as I gather, they used something like centered finite derivatives in their thermodynamic modeling for higher derivatives, so you should not expect agreement to be as good as with FeOs, teqp, or Clapeyron.jl. I couldn't reproduce their critical points in their paper to all their given digits.