Summary
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.
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This paper is based on a presentation given at the 14th Molecular Graphics and Modelling Society Conference, held in Cairns, Australia, August 27 September 1, 1995.
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Mancera, R.L. Towards an understanding of the molecular basis of hydrophobicity. J Computer-Aided Mol Des 10, 321–326 (1996). https://doi.org/10.1007/BF00124501
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DOI: https://doi.org/10.1007/BF00124501