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ClapeyronThermo / Clapeyron.jl

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
https://clapeyronthermo.github.io/Clapeyron.jl/
MIT License
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EoS: ePC-SAFT #158

Open moesphere opened 1 year ago

moesphere commented 1 year ago

It would be great to implement PC-SAFT for electrolytes. Original paper and revision of ePC-SAFT.

A combination with the already implemented pharmaPCSAFT model would be benificial likewise.

longemen3000 commented 1 year ago

There is actually an implementation of ePCSAFT, in the EectrolyteModels branch: https://github.com/ClapeyronThermo/Clapeyron.jl/blob/ElectrolyteModels/src/models/SAFT/PCSAFT/variants/ePCSAFT.jl We are still looking on how to treat electrolytes in general (the revised ePCAFT can be expressed as ElectrolyteSAFT(components, puremodel = PCSAFT, rspmodel = MwAvg, ionmodel = DH)

moesphere commented 1 year ago

Thanks for the hint to the ElectrolyteModels branch. To me, it seems that the implemented ePCSAFT model does not consider electrolytes. The reference to the corresponding article does not mention electrolytes. In the implementation of Cameretti, Sadowski, and Mollerup, (see original paper link in my comment above), an additional term for ions to the residual Helmholtz energy is added.

longemen3000 commented 1 year ago

hmm, weird, I remember seeing some terms in ePCSAFT, maybe it got deleted? The impl of the Debye-Huckel is a model on its own in that branch (DH)

moesphere commented 1 year ago

Found it. Coupling pharmaPCSAFT with DH would mean to create a new model with a new parameter as there is not yet a way to treat electrolytes in general, as you mentioned above, correct?

longemen3000 commented 1 year ago

yes, ideally, that would be via the ElectrolyteSAFT wrapper