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Make critical point calculation more robust #236

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g-bauer opened this issue Apr 11, 2024 · 3 comments
Open

Make critical point calculation more robust #236

g-bauer opened this issue Apr 11, 2024 · 3 comments
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core related to features in feos-core enhancement New feature or request

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@g-bauer
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g-bauer commented Apr 11, 2024

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.

@g-bauer g-bauer added enhancement New feature or request core related to features in feos-core labels Apr 11, 2024
@ianhbell
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Are you concerned with pure fluids or mixtures here?

@g-bauer
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g-bauer commented May 28, 2024

@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
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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.

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Labels
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