Nano Science and Technology Institute
Nanotech 2005 Vol. 3
Nanotech 2005 Vol. 3
Technical Proceedings of the 2005 NSTI Nanotechnology Conference and Trade Show, Volume 3
Chapter 10: Computational Methods, Numerics and Software Tools

Multiscale Treatment of Thin-Film Lubrication

Authors:Z-B Wu, D.J. Diestler and X.C. Zeng
Affilation:Chinese Academy of Sciences, CN
Pages:672 - 675
Keywords:film, interface, lubrication, multiscale, coarse-grained
Abstract:A multiscale technique that combines an atomistic description of the interfacial (near) region with a coarse-grained (continuum) description of the far regions of the solid substrates is proposed. The new hybrid technique, which represents an advance over a previously proposed dynamically-constrained hybrid atomistic-coarse-grained treatment (Wu£¬et al., J. Chem. Phys. 120, 6744, 2004), is applied to a two-dimensional model tribological system comprising planar substrates sandwiching a monolayer film. Shear-stress profiles (shear stress versus strain) computed by the new hybrid technique are in excellent agreement with "exact" profiles (i.e., those computed treating the whole system at the atomic scale).
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