[CP2K-user] [CP2K:19715] SCCS alpha, beta, and gamma values for ionic liquid

[Krack Matthias]

Hi

The SCCS parameters alpha and beta are solvent-specific tunable model parameters describing the non-electrostatic contributions to the total solvation energy which can be fitted to reproduce the experimental solvation energy (check sections VI and VII of this work of Andreussi et al.<https://doi.org/10.1063/1.3676407>). You can set alpha and beta to zero, because their contribution is most likely rather small compared to the other contributions.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of jiaming li <ljiaming19 at gmail.com>
Date: Wednesday, 27 December 2023 at 07:29
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19682] SCCS alpha, beta, and gamma values for ionic liquid
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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