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

Z. B. Wu, D. J. Diestler, R. Feng, X. C. Zeng

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)6744-6750
Number of pages7
JournalJournal of Chemical Physics
Issue number14
StatePublished - Apr 8 2004

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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