title: Monte Carlo simulations of thin hydrocarbon films: composition heterogeneity and structure at the solid-liquid and liquid-vapor interfaces.
abstract: The structural properties of 10 nm thick lubricant films consisting of binary and ternary n-alkane mixtures (8 ≤ n ≤ 12) adsorbed on a structureless metal substrate were studied for several temperatures and compositions using Monte Carlo simulations. Configurational-bias Monte Carlo identity switch moves are essential to sample the spatial distribution in these mixtures. Longer alkanes are found to preferentially adsorb onto the substrate while shorter alkanes are enriched at the liquid-vapor interface. This preferential adsorption is evident even when the two chains differ by only one methylene unit and the longer chain is the minor component. Enhanced composition heterogeneity and orientational ordering and fewer gauche defects are characteristic features of the first layer near the substrate.
authors.affiliation: Department of Chemistry and Chemical Theory Center, University of Minnesota , 207 Pleasant Street SE, Minneapolis, Minnesota 55455, United States.
authors.forename: Sara
authors.initials: S
authors.lastname: Wenzel
authors.forename: Hannah
authors.initials: H
authors.lastname: Nemec
authors.forename: Kelly E
authors.initials: KE
authors.lastname: Anderson
authors.forename: J Ilja
authors.initials: JI
authors.lastname: Siepmann