Hydration of inert solutes. A molecular dynamics study

Abstract

Molecular dynamics techniques have been used to study the structural changes in the configuration interaction model of water resulting from the introduction of several nonpolar, essentially hard-sphere solutes. The use of a high-speed array processor permitted very long (70 ps) simulations of systems of 343 molecules of which 4 are solute molecules. Structural reorganization within the shells surrounding the solutes and a small degree of slowing down of the molecular motions in the shells were observed, in agreement with previous theoretical and experimental work. The question of whether there exists a solvent-induced hydrophobic attraction between the nonpolar solutes was also examined; the simulations failed to reveal any tendency for the solute molecules to aggregate.