[ADF-LIST] COSMO-RS

Nick Austin austin at scm.com
Wed Jul 7 10:15:50 CEST 2021

Dear Hamed,

Yes, you can input an IL as a multiform compound using the cation and 
anion as dissociated species.  You can then do a normal ternary mixture 
calculation with hexane, benzene, and the multiform IL file.  Keep in 
mind that this will provide chemical potentials, etc. with respect to 
the ion pair rather than the individual ions (which is not usually a 
problem as this is often what you want anyway).

Take a look at the tutorial for more specifics on how to build multiform 
files:

https://www.scm.com/doc/Tutorials/COSMO-RS/COSMO-RS_multispecies.html

Best,

Nick

On 07-07-2021 01:26, Hamed Hashemi wrote:
>
> Dear All,
>
> I was wondering if it is possible to perform LLE calculations for a 
> ternary system containing an ionic liquids using COSMO-RS implemented 
> in AMS? My system is n-hexane + benzene + [C2mim][EtSO4] at 298.15K.
>
> Thanks in advance for your reply,
>
> Regards
>
> Hamed
>
>
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