Classical density functional theory to tackle solvation in molecular liquids

TL;DR

This paper reviews classical density functional theory and its application to predicting solvation free energies and solvent structures around molecular solutes in liquids.

Contribution

It provides a concise overview of the theory's use in modeling solvation properties of molecular liquids, emphasizing its predictive capabilities.

Findings

Effective in predicting solvation free energies

Characterizes microscopic solvent structures

Applicable to arbitrary molecular solutes and solvents

Abstract

We present a brief review of the classical density functional theory of atomic and molecular fluids. We focus on the application of the theory to the determination of the solvation properties of arbitrary molecular solutes in arbitrary molecular solvent. This includes the prediction of the solvation free energies, as well as the characterization of the microscopic, three-dimensional solvent structure.