A Polarization-Consistent Model for Alcohols to Predict Solvation Free Energies.

ABSTRACT: Classical nonpolarizable models, normally based on a combination of Lennard-Jones sites and point charges, are extensively used to model thermodynamic properties of fluids, including solvation. An important shortcoming of these models is that they do not explicitly account for polarization effects, i.e., a description of how the electron density responds to changes in the molecular environment. Instead, polarization is implicitly included, in a mean-field sense, into the parameters of the model, usually by fitting to pure liquid properties (e.g., density). This causes problems when trying to describe thermodynamic properties that involve a change of phase (e.g., enthalpy of vaporization), that directly depend on the electronic response of the medium (e.g., dielectric constant), and that re

SUBMITTER: Barrera MC 

PROVIDER: S-EPMC7145284 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature