Classical density-functional theory for water

TL;DR

This paper presents a new classical density-functional theory for water that is both computationally efficient and accurate, demonstrating good agreement with molecular dynamics simulations in hydration studies and highlighting the significance of molecular orientation in continuum models.

Contribution

The paper introduces a novel density-functional approach for water that improves computational efficiency and accuracy over existing models, with applications to hydration phenomena.

Findings

Good agreement with molecular dynamics for hard sphere hydration

Promising results for inert gas solvation in water

Highlights importance of molecular orientation in continuum theories

Abstract

We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the hydration of hard spheres and promising agreement for the solvation of inert gas atoms in water. Finally, we explore the importance of the orientational ambiguity in state-of-the-art continuum theories of water, which are based on the molecular density only.