TitleHydrophobic interaction and hydrogen-bond network for a methane pair in liquid water.
Publication TypeJournal Article
Year of Publication2007
AuthorsLi, J-L, Car, R, Tang, C, Wingreen, NS
JournalProc Natl Acad Sci U S A
Date Published2007 Feb 20

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.

Alternate JournalProc. Natl. Acad. Sci. U.S.A.