Towards an understanding of the molecular basis of hydrophobicity

✍ Scribed by Ricardo L. Mancera

• Publisher: Springer Netherlands
• Year: 1996
• Tongue: English
• Weight: 475 KB
• Volume: 10
• Category: Article
• ISSN: 0920-654X
• DOI: 10.1007/bf00124501

✦ Synopsis

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.