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Snapshot of the molecular dynamics simulation for the n-octane/hydroxylated alumina system. Layering is seen at the surface.

Molecular Dynamics Simulations of the Structure, Adhesion, and Friction of Interfaces

For both fundamental and technological reasons, there is considerable interest in understanding the structure, energetics, and dynamics of interfaces. These properties are important for biomembrances, solid-liquid boundaries, sliding surfaces, and many other systems with heterogeneous boundaries. Atomic-level interfacial properties are studied by molecular dynamics simulations. The figure on the left shows the structure of a liquid alkane adsorbed on an alumina surface.