title: Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water.
abstract: We employ fully quantum-mechanical molecular dynamics simulations to evaluate the force between two methanes dissolved in water, as a model for hydrophobic association. A stable configuration is found near the methane-methane contact separation, while a shallow second potential minimum occurs for the solvent-separated configuration. The strength and shape of the potential of mean force are in conflict with earlier classical force-field simulations but agree well with a simple hydrophobic burial model which is based on solubility experiments. Examination of solvent dynamics reveals stable water cages at several specific methane-methane separations.
authors.affiliation: Department of Chemistry, Princeton University, Princeton, NJ 08544, USA.
authors.forename: Je-Luen
authors.initials: JL
authors.lastname: Li
authors.forename: Roberto
authors.initials: R
authors.lastname: Car
authors.forename: Chao
authors.initials: C
authors.lastname: Tang
authors.forename: Ned S
authors.initials: NS
authors.lastname: Wingreen