[CP2K-user] [CP2K:19682] SCCS alpha, beta, and gamma values for ionic liquid
jiaming li
ljiaming19 at gmail.com
Wed Dec 27 06:27:51 UTC 2023
Hi,
I try to use sccs model to setup 1-Ethyl-3-methylimidazolium bis
(trifluoromethylsulfonyl)imide as solvent, and I find the experimental
surface tension value for this compound which is 35.4 mN/m. Based on cp2k
manual, this should be gamma value. In this case, how can I find the alpha
and beta values? Does this experimental value also include the dispersion
and repulsion term so I just need to put zero in alpha and beta term?
Paper for surface tension of 1-Ethyl-3-methylimidazolium bis
(trifluoromethylsulfonyl)imide measurement:
https://doi.org/10.1021/je101146f
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