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Structured SAFT gamma Mie

Open pw0908 opened this issue 2 years ago • 3 comments

Cool extension of SAFT gamma mie which accounts for the structure of the molecule:

  • Alkanes: https://aip.scitation.org/doi/10.1063/5.0048315
  • Alcohols: https://pubs.acs.org/doi/abs/10.1021/acs.iecr.2c00198

It's a bit weird that it's only comparable to regular SAFT-gamma Mie (probably an indication of the limitations of the underlying theory). But would be interesting to see if Clapeyron can handle this input type.

pw0908 avatar Apr 16 '22 11:04 pw0908

with a quick glance at the original paper, i think that pair structure can be represented by an interaction matrix for each term, something like a SingleParam{Matrix{Float64}}. the problem would be on how to store such matrix on a plain text database

longemen3000 avatar Apr 16 '22 20:04 longemen3000

one problem is that the size of the interaction matrix is group and component dependent. hmm, maybe we need a new type of parameter capable of expressing this relationship

longemen3000 avatar Apr 17 '22 06:04 longemen3000

Could just be a user-defined input where we have a check in the constructor that the size is consistent

pw0908 avatar Apr 17 '22 06:04 pw0908