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Molecular Dynamics on a Massively Parallel Computer for Application to Surface Systems

  • S. Pickering
  • I. Snook

Abstract

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.

Keywords

Molecular Dynamics Central Processor Neighbour List Data Processing Unit Neighbouring Processor 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1995

Authors and Affiliations

  • S. Pickering
    • 1
  • I. Snook
    • 1
  1. 1.Department of Applied PhysicsRoyal Melbourne University of TechnologyMelbourneAustralia

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