Theory for the solvation of nonpolar solutes in water.
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.
Urbic
T
T
Faculty of Chemistry and Chemical Technology, University of Ljubljana, Askerceva 5, 1000 Ljubljana, Slovenia.
Vlachy
V
V
Kalyuzhnyi
Yu V
YV
Dill
K A
KA
D000465:Algorithms; D001128:Argon / Q000737:chemistry; D002627:Chemistry, Physical / Q000379:methods*; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D015233:Models, Statistical; D009010:Monte Carlo Method; D012996:Solutions; D012997:Solvents; D014867:Water / Q000737:chemistry*
D012996:Solutions; D012997:Solvents; D014867:Water; D001128:Argon