Authors: Z-B Wu, D.J. Diestler and X.C. Zeng
Affilation: Chinese Academy of Sciences, China
Pages: 672 - 675
Keywords: film, interface, lubrication, multiscale, coarse-grained
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).