Multiscale treatment of thin-film lubrication

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).