Department of Chemistry


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Published by American Institute of Physics. J. Chem. Physics VOLUME 120, NUMBER 14, 8 APRIL 2004. ©2004 American Institute of Physics. Permission to use.


A technique that melds an atomistic description of the interfacial region with a coarse-grained description of the far regions of the solid substrates is presented and applied to a two-dimensional model contact consisting of planar solid substrates separated by a monolayer fluid film. The hybrid method yields results in excellent agreement with the “exact” (i.e., fully atomistic) results. The importance of a proper accounting for the elastic response of the substrates, which is reliably and efficiently accomplished through coarse-graining of the far regions, is demonstrated.

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