Computer-simulation study of the interface between graphite and hydrocarbon mixtures: Preferential adsorption and dynamics

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Abstract
We study the competitive adsorption from two different mixtures containing benzene and n-heptane onto graphite using constant-temperature molecular-dynamics simulations at 300 K. While the preferential adsorption of either benzene or n-heptane is observed for the two different compositions, the graphite surface is always covered by a dense liquidlike monolayer formed by the n-heptane chains, lying parallel to the surface. We also investigate the molecular structure and mobility in the vicinity of the surface in comparison to the bulk solution.