title: Towards an understanding of the molecular basis of hydrophobicity.
abstract: The modern view is stressed that the structuring of water around nonpolar solutes, a process called hydrophobic hydration, actually favors the solubility of nonpolar solutes in water, its associated positive free energy of transfer arising from the enthalpic input required to create a cavity in water to accommodate the solute. The results of a series of molecular dynamics simulations of methane in SPC/E water at different temperatures are reported. These results show the existence of a larger fraction of broken hydrogen bonds in the hydration-shell water of the nonpolar solutes with respect to the bulk water, the difference increasing with a rise in temperature. This supports Muller's modified hydration-shell hydrogen-bond model predictions, where hydration-shell water molecules have lower free energies of hydrogen-bond breaking than those in the bulk.
authors.affiliation: Department of Chemistry, University of Cambridge, U.K.
authors.forename: R L
authors.initials: RL
authors.lastname: Mancera
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D006860:Hydrogen Bonding; D008697:Methane / Q000737:chemistry; D008956:Models, Chemical; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D008697:Methane