Solvation in binary mixtures of dipolar hard sphere solvents: Theory and simulations

Citation
M. Morillo et al., Solvation in binary mixtures of dipolar hard sphere solvents: Theory and simulations, J CHEM PHYS, 113(6), 2000, pp. 2360-2368
Citations number
31
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
6
Year of publication
2000
Pages
2360 - 2368
Database
ISI
SICI code
0021-9606(20000808)113:6<2360:SIBMOD>2.0.ZU;2-K
Abstract
The structure of mixtures of dipolar hard sphere fluids with components of equal size but different dipole moments around a single ion is studied. The solvation energy and the polarization around the ion is obtained in the fr amework of the mean spherical approximation (MSA). Our theoretical results and the results of other workers are compared with simulation data obtained from Monte Carlo simulations. An interpretation of the meaning of preferen tial solvation is given in terms of the contrasting behaviors of partial po larization in the bulk and near the ion. (C) 2000 American Institute of Phy sics. [S0021-9606(00)50830-7].