Cavity Expulsion and Weak Dewetting of Hydrophobic Solutes in Water

Journal Article · Fri May 01 00:00:00 EDT 1998 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.80.4193· OSTI ID:603140

Hummer, G; Garde, S ^[1]

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1. Theoretical Division, MS K710, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

Perturbation theory is used to study the solvation of nonpolar molecules in water, supported by extensive computer simulations. Two contributions to the solvent-mediated solute-water interactions are identified: a cavity potential of mean force that transforms by a simple translation when the solute size changes, and a solute-size-independent cavity-expulsion potential. The latter results in weak dewetting of the solute-water interface that can explain the approximate area dependence of solvation free energies with apparent surface tensions similar to macroscopic values. {copyright} {ital 1998} {ital The American Physical Society}

• OSTI ID: 603140
• Journal Information: Physical Review Letters, Vol. 80, Issue 19; Other Information: PBD: May 1998
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
LANL
WATER
AQUEOUS SOLUTIONS
SOLVATION
PERTURBATION THEORY
FREE ENERGY
SURFACE TENSION