Fundamental measure theory of hydrated hydrocarbons

TL;DR

This paper introduces a fundamental measure theory-based density functional approach to accurately compute solvation properties of hydrocarbons and hydrophobic nanoparticles, including temperature effects.

Contribution

It develops a novel method combining fundamental measure theory with density functional calculations for hydrated hydrocarbons and nanoparticles.

Findings

Accurate density profiles and solvation energies for hydrocarbons

Analysis of temperature dependence of entropy convergence

Calculation of mean force potential between hydrophobic nanoparticles

Abstract

To calculate the solvation of hydrophobic solutes we have developed the method based on the fundamental measure treatment of the density functional theory. This method allows us to carry out calculations of density profiles and the solvation energy for various hydrophobic molecules with a high accuracy. We have applied the method to the hydration of various hydrocarbons (linear, branched and cyclic). The calculations of the entropic and the enthalpic parts are also carried out. We have examined a question about temperature dependence of the entropy convergence. Finally, we have calculated the mean force potential between two large hydrophobic nanoparticles immersed in water.