Hydrophobic interactions with coarse-grained model for water
Soft Condensed Matter
2015-05-28 v1 Statistical Mechanics
Abstract
Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and fullerene-fullerene potential of mean force in water; the potential of mean force is also decomposed into its entropic and enthalpic contributions. Mode coupling theory is employed to compute self-diffusion coefficient of water, as well as diffusion coefficient of a dilute hydrophobic solute; good agreement with molecular dynamics simulation results is found.
Cite
@article{arxiv.1105.0222,
title = {Hydrophobic interactions with coarse-grained model for water},
author = {S. A. Egorov},
journal= {arXiv preprint arXiv:1105.0222},
year = {2015}
}