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@prehner prehner commented Dec 18, 2025

This is based on the discussion in #254

This issue seems to affect most phase equilibrium algorithms in feos. We focus on the most important ones

Critical points ✅

The issue is related to the eigenvectors of the 0 components, as well as their composition going to 0 which creates numerical problems. I did not find a way to circumvent this by rewriting the expressions, but we can simply catch the special case (although that might effect the calculation of derivatives)

Bubble and dew points ℹ️

There are actually a number of points where x_i=0 leads to failure:
  • The definition of the residual in the outer loop |(k_i x_i)/y_i| -> could be changed to absolute error
  • The residual in the newton step mu_i^L=mu_i^V due to to the divergence in the ideal gas term -> could be changed to isofugacity
  • related: Other divisions by 0/divergences in the ideal gas term in the calculation of the Jacobian -> should be gone when switching to fugacities

Tp flash ⚠️

Did not have a look yet, but I feel like this was actually working and regressed in 0.9, so should be fixable.

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