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

Zhen Su; John H. Cushman; Joan E. Curry

doi:10.1063/1.1531073

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

Zhen Su, John H. Cushman, Joan E. Curry

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12 Scopus citations

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 language	English (US)
Pages (from-to)	1417-1422
Number of pages	6
Journal	Journal of Chemical Physics
Volume	118
Issue number	3
DOIs	https://doi.org/10.1063/1.1531073
State	Published - Jan 15 2003

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1531073

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title = "Computer simulation of anisotropic diffusion in monolayer films in mica slit pores",

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.",

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AU - Curry, Joan E.

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N2 - 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.

AB - 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.

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

Abstract

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