Scalar fundamental measure theory for hard spheres in three dimensions. Application to hydrophobic solvation

TL;DR

This paper develops a scalar fundamental measure theory for three-dimensional hard-sphere mixtures, enabling efficient modeling of water around hydrophobic molecules of arbitrary shape.

Contribution

It introduces a computationally advantageous scalar version of fundamental measure theory for 3D hard spheres and applies it to model water near hydrophobic solutes.

Findings

Efficient implementation of scalar FMT in 3D

Accurate modeling of water-hydrophobic interactions

Potential for complex molecular environment simulations

Abstract

Hard-sphere mixtures provide one a solvable reference system that can be used to improve the density functional theory of realistic molecular fluids. We show how the Kierlik-Rosinberg's scalar version of the fundamental measure density functional theory of hard spheres [Phys. Rev. A, {\bf 42}, 3382 (1990)], which presents computational advantages with respect to the original Rosenfeld's vectorial formulation or its extensions, can be implemented and minimized in three dimensions to describe fluid mixtures in complex environments. This implementation is used as a basis for defining a molecular density functional theory of water around molecular hydrophobic solutes of arbitrary shape.