Predicting solvation free energies using parameter-free solvent models

Misin, Maksim and Palmer, David S. and Fedorov, Maxim V. (2016) Predicting solvation free energies using parameter-free solvent models. Journal of Physical Chemistry B. ISSN 1520-6106 (https://doi.org/10.1021/acs.jpcb.6b05352)

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Abstract

We present a new approach for predicting solvation free energies in non-aqueous solvents. Utilizing the corresponding states principle, we estimate solvent Lennard-Jones parameters directly from their critical points. Combined with atomic solutes and pressure corrected three-dimensional reference interaction site model (3D-RISM/PC+), the model gives accurate predictions for a wide range of non-polar solvents, including olive oil. The results, obtained without electrostatic interactions and with a very coarse-grained solvent provide an interesting alternative to widely used and heavily parametrized models.

ORCID iDs

Misin, Maksim ORCID logoORCID: https://orcid.org/0000-0002-7776-1575, Palmer, David S. ORCID logoORCID: https://orcid.org/0000-0003-4356-9144 and Fedorov, Maxim V.;
CORE (COnnecting REpositories)