Hydrophobic interactions of hexane in nanosized water droplets.
J Phys Chem B
; 113(36): 12337-42, 2009 Sep 10.
Article
em En
| MEDLINE
| ID: mdl-19725588
ABSTRACT
We use all-atomistic molecular dynamics simulations to study hydrophobic interactions of hexane in nanosized water droplets where the hydrogen bonding network of water molecules is disrupted at the surface. As a result of the competition between the energetics of a hexane molecule and the distribution of water molecules that lost the ability to form hydrogen bonds at the boundary, all-trans-hexane molecules are statistically favored at the surface of a nanosized water droplet and such a statistical trend increases as the size of a nano water droplet decreases. Changes in the radial distribution and the orientation of water molecules surrounding hexane in nanosized water droplets over bulk water are indicative of the finite-size effects on the structural distribution of a short, topologically complex hydrocarbon chain.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2009
Tipo de documento:
Article