Hybrid atomistic-coarse-grained treatment of thin-film lubrication. I

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)6744-6750
Journal / PublicationJournal of Chemical Physics
Volume120
Issue number14
Publication statusPublished - 8 Apr 2004
Externally publishedYes

Abstract

A new hybrid atomistic-coarse-grained Monte Carlo method for handling reversible multiscale processes at fluid-solid interfaces was presented. The importance of reliably modeling the elastic response of the far regions in determining the shear stress was also demonstrated. The coarse-graining, which was accomplished by superposing a mesh on the far regions, reduced the original Hamiltonian to an effective Hamiltonian which governed the motion of the original fluid atoms plus the near-region solid atoms plus the nodes of the mesh as pseudo-atoms. The effective Hamiltonian could be used to carry out Monte Carlo simulations of sliding.

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Citation Format(s)

Hybrid atomistic-coarse-grained treatment of thin-film lubrication. I. / Wu, Z. B.; Diestler, D. J.; Feng, R. et al.
In: Journal of Chemical Physics, Vol. 120, No. 14, 08.04.2004, p. 6744-6750.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review