1. Hydrophobic interaction and hydrogen-bond network for a methane pair in liquid water.
- Author
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Je-Luen Li, Car, Roberto, Chao Tang, and Wingreen, Ned S.
- Subjects
- *
MOLECULAR dynamics , *METHANE , *SOLUBILITY , *PHYSICAL & theoretical chemistry , *SEPARATION (Technology) - 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. [ABSTRACT FROM AUTHOR]
- Published
- 2007
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