Hydrophobic hydration at the level of primitive models

Citation
M. Predota et I. Nezbeda, Hydrophobic hydration at the level of primitive models, MOLEC PHYS, 96(8), 1999, pp. 1237-1248
Citations number
39
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
96
Issue
8
Year of publication
1999
Pages
1237 - 1248
Database
ISI
SICI code
0026-8976(19990420)96:8<1237:HHATLO>2.0.ZU;2-A
Abstract
Structural changes which take place in bulk water when a molecule of an apo lar solute is brought therein are studied at a very basic elementary level. Water is modelled by two different types of extended primitive models and the solute is a hard sphere. The model mixture, which does not incorporate any water-solute interaction but the hard-core repulsion and is free of any adjustable parameter, is shown to predict the site-site correlation functi ons and details of the orientational arrangement of water molecules in the first hydration shell in full agreement with results obtained using complex realistic potentials.