Hydrophobie interactions of hexane in nanosized water droplets

Dirar Homouz, Byron Hoffman, Margaret S. Cheung

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

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.

Original languageBritish English
Pages (from-to)12337-12342
Number of pages6
JournalJournal of Physical Chemistry B
Volume113
Issue number36
DOIs
StatePublished - 10 Sep 2009

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