The behavior of fluids near solutes: a density functional theory and computer simulation study.
The density distribution of solvent near a solute particle is studied using density functional theory and Monte Carlo simulation. The fluid atoms interact with each other via a hard sphere plus Yukawa potential, and interact with the solute via a hard sphere potential. For small solute sizes, the solvent displays liquidlike ordering near the particle. When the solute become larger, a drying transition is observed at state points near the coexistence conditions of the solvent. These predictions are similar to those of a recent theory for the hydrophobic effect by Lum, Chandler, and Weeks [J. Phys. Chem. 103, 4570 (1999)], although a comparison with simulations shows that the theory of this work is quantitatively more accurate. The connection between density functional methods and the LCW approach is also established.
Reddy
Govardhan
G
Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA.
Yethiraj
Arun
A