Predicting Solvation Free Energies Using Parameter-Free Solvent Models

J Phys Chem B. 2016 Jun 30;120(25):5724-31. doi: 10.1021/acs.jpcb.6b05352. Epub 2016 Jun 20.

Abstract

We present a new approach for predicting solvation free energies in nonaqueous solvents. Utilizing the corresponding states principle, we estimate solvent Lennard-Jones parameters directly from their critical points. Combined with atomic solutes and the pressure corrected three-dimensional reference interaction site model (3D-RISM/PC+), the model gives accurate predictions for a wide range of nonpolar 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.

Publication types

  • Research Support, Non-U.S. Gov't