Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 127, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2779329
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Funding
- NIGMS NIH HHS [GM063592] Funding Source: Medline
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We recently developed an angle-dependent Wertheim integral equation theory (IET) of the Mercedes-Benz (MB) model of pure water [Silverstein , J. Am. Chem. Soc. 120, 3166 (1998)]. Our approach treats explicitly the coupled orientational constraints within water molecules. The analytical theory offers the advantage of being less computationally expensive than Monte Carlo simulations by two orders of magnitude. Here we apply the angle-dependent IET to studying the hydrophobic effect, the transfer of a nonpolar solute into MB water. We find that the theory reproduces the Monte Carlo results qualitatively for cold water and quantitatively for hot water. (c) 2007 American Institute of Physics.
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