Hydration of hydrophobic solutes treated by the fundamental measure approach

TL;DR

This paper introduces a fundamental measure theory-based method for calculating the hydration properties of hydrophobic solutes, including density profiles, hydration energies, and nanoparticle interactions, aligning well with experimental data.

Contribution

The paper presents a novel application of fundamental measure theory to accurately compute hydration characteristics of hydrophobic molecules and nanoparticles.

Findings

Hydration energies match experimental data.

Method accurately predicts density profiles.

Interaction forces between nanoparticles are calculable.

Abstract

We have developed a method to calculate the hydration of hydrophobic solutes by the fundamental measure theory. This method allows us to carry out calculations of the density profile and the hydration energy for hydrophobic molecules. An additional benefit of the method is the possibility to calculate interaction forces between solvated nanoparticles. On the basis of the designed method we calculate hydration of spherical solutes of various sizes from one angstrom up to several nanometers. We have applied method to evaluate the free energies, the enthalpies, and the entropies of hydrated rare gases and hydrocarbons. The obtained results are in agreement with available experimental data and simulations.