title: Hydrophobic interactions of hexane in nanosized water droplets.
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.
authors.affiliation: Department of Physics, University of Houston, 4800 Calhoun Road, Houston, Texas 77204, USA.
authors.forename: Dirar
authors.initials: D
authors.lastname: Homouz
authors.forename: Byron
authors.initials: B
authors.lastname: Hoffman
authors.forename: Margaret S
authors.initials: MS
authors.lastname: Cheung