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

[img]
Preview
Text (Misin-etal-JPCB-2016-Predicting-solvation-free-energies-using-parameter-free)
Misin_etal_JPCB_2016_Predicting_solvation_free_energies_using_parameter_free.pdf
Accepted Author Manuscript

Download (904kB)| Preview

    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.