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FeOs - A Framework for Equations of State and Classical Density Functional Theory
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Non integer number of segments for the homosegmented GC-PC-SAFT #183

Closed LoGaL93 closed 11 months ago

LoGaL93 commented 11 months ago

Hello,

In several works of your groups it appears that the number of segments of the homosegmented GC-PC-SAFT is relaxed to a continous variable to find target optimal molecules.

I was looking at the documentation on how to assemble molecules from segments (python), and it seems to me that it is not possible? I see that you pass a list of strings defining the segments.

prehner commented 11 months ago

Hello, you are right with both of your observations! In molecular design studies that use FeOs (e.g., this one: Neumaier et al. 2023), the PC-SAFT parameters are calculated outside of FeOs based on the sum rules by Sauer et al. 2014. Then these PC-SAFT parameters are used to instantiate the EquationOfState object.

At the moment, the reason for this is that the construction of PC-SAFT parameters from segment lists does some checks with respect to the applicability domain of the group-contribution method. Construction from (possibly non-integer) group counts could be included in FeOs but because of the simple workaround in Python was not a high priority so far.

LoGaL93 commented 11 months ago

Makes sense, thanks a lot!