Hybrid atomistic-coarse-grained treatment of thin-film lubrication. I.
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.
Wu
Z-B
ZB
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
Diestler
D J
DJ
Feng
R
R
Zeng
X C
XC