Details

Autor(en) / Beteiligte

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

Titel

Theory for the solvation of nonpolar solutes in water

Ist Teil von

• The Journal of chemical physics, 2007-11, Vol.127 (17), p.174505-174505-9

Ort / Verlag

United States: American Institute of Physics

Erscheinungsjahr

2007

Quelle

AIP Journals Complete

Beschreibungen/Notizen

• 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.