Molecular Dynamics on a Massively Parallel Computer for Application to Surface Systems
The surface of materials and the interface between phases is interesting to both basic science and to a wide range of applied science and engineering discipline areas such a electronics, crystal growth, catalysis, corrosion, friction, lubrication and wear, electrode reactions and biological cell function. One facet of this field involves the understanding of the properties of surfaces and interfaces at the atomic level. Thus, the theoretical study of these systems at this level is a very active area of research. One aspect of this theoretical work involves the use of the computational techniques of numerical statistical mechanics1. These methods have been applied to the study of the surfaces, for example to investigate the surface structure of crystals and liquids2–4, to treat surface diffusion5 and to investigate how gases and liquids are adsorbed on surfaces3,6,7.
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