Computer simulation of anisotropic diffusion in monolayer films in mica slit pores

Zhen Su, John H. Cushman, Joan E Curry

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Molecular dynamics and grand canonical Monte Carlo simulations were conducted in order to understand better the relationship between the diffusion of octamethylcyclotetrasiloxane (OMCTS) and cyclohexane monolayers and the atomic structure of confining mica surfaces. It was found that diffusion increases with reduced fluid density. With the surface separation just large enough to accommodate a monolayer, lateral diffusion was direction dependent due to the influence of the atomically structured surfaces.

Original languageEnglish (US)
Pages (from-to)1417-1422
Number of pages6
JournalThe Journal of Chemical Physics
Volume118
Issue number3
DOIs
StatePublished - Jan 15 2003

Fingerprint

mica
slits
Monolayers
computerized simulation
porosity
Computer simulation
atomic structure
confining
cyclohexane
Molecular dynamics
molecular dynamics
Fluids
fluids
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Computer simulation of anisotropic diffusion in monolayer films in mica slit pores. / Su, Zhen; Cushman, John H.; Curry, Joan E.

In: The Journal of Chemical Physics, Vol. 118, No. 3, 15.01.2003, p. 1417-1422.

Research output: Contribution to journalArticle

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