René's URL Explorer Experiment

{"@context":"https://schema.org","@type":"QAPage","mainEntity":{"@type":"Question","name":"PC-SAFT with DFT","text":"
Hey there! I'm trying to understand the DFT aspect of $\\text{FeO}_\\text{s}$, specifically when it comes to using PC-SAFT fluids. I'm still pretty new to DFT and learning the basics. I've been having a tough time finding information about how to couple PC-SAFT with DFT – most of what I've found is for LJ fluids and I'm not sure if the same principles apply.
\nDo you have any articles on how you implemented this that you could share? Or maybe you could explain the theory behind it? Is it FMT? I'd really appreciate any help you can give me.
\nNice work btw! Impressive stuff.
","upvoteCount":2,"answerCount":3,"acceptedAnswer":{"@type":"Answer","text":"
Hey thanks for the feedback! The PC-SAFT Helmholtz energy functional is indeed using FMT for the hard sphere reference contribution. The attractive interactions are then modeled using a weighted density approximation. A good place to start is Sauer and Gross 2015 which describes in detail the development of the weighted density approximation for the dispersion contribution as it is currently implemented in FeOs. Then there are other publications from Joachim Gross' group in Stuttgart about the implementation details (https://www.sciencedirect.com/science/article/pii/S037838121930367X) or applications like droplets (https://aip.scitation.org/doi/full/10.1063/1.5020421), porous media (https://www.sciencedirect.com/science/article/pii/S1387181121003899), or surfactants (https://pubs.acs.org/doi/full/10.1021/acs.iecr.1c00169).
","upvoteCount":1,"url":"https://github.com/feos-org/feos/discussions/102#discussioncomment-4510097"}}}