Theory for the solvation of nonpolar solutes in water.

Theory for the solvation of nonpolar solutes in water. Research Abstract Details 

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Theory for the solvation of nonpolar solutes in water. Abstract Text:

T Urbic,V Vlachy,Yu V Kalyuzhnyi,K A Dill,T Urbic,V Vlachy,Yu V Kalyuzhnyi,K A Dill,T Urbic,V Vlachy,Yu V Kalyuzhnyi,K A Dill,

We recently developed an angle-dependent Wertheim integral equation theory (IET) of the Mercedes-Benz (MB) model of pure water [Silverstein et al., 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.

Theory for the solvation of nonpolar solutes in water. Publishing Authors By Initials

T Urbic,V Vlachy,YV Kalyuzhnyi,KA Dill,T Urbic,V Vlachy,YV Kalyuzhnyi,KA Dill,T Urbic,V Vlachy,YV Kalyuzhnyi,KA Dill,

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Theory for the solvation of nonpolar solutes in water. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 127

Page Numbers: 174505

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ISSN: 0021-9606

DAY: 7

MONTH: Nov

YEAR: 2007

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LANGUAGE: eng

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Grant and Affiliation Information for Theory for the solvation of nonpolar solutes in water.

AFFILIATION: Faculty of Chemistry and Chemical Technology, University of Ljubljana, Askerceva 5, 1000 Ljubljana, Slovenia.

Country: United States

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MEDLINETA: J Chem Phys

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