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Molecular dynamics computer simulation of gas permeation in thin silicalite membranes 

Authors: PHILLIP I. POHL ab;  GRANT S. HEFFELFINGER a; DOUGLAS M. SMITH b
Affiliations:   a Sandia National Laboratories, Albuquerque, USA
b Department of Chemical Engineering, University of New Mexico, Albuquerque, USA
DOI: 10.1080/00268979609482570
Publication Frequency: 24 issues per year
Published in: journal Molecular Physics, Volume 89, Issue 6 December 1996 , pages 1725 - 1731
Formats available: PDF (English)
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Abstract

In this work we simulate the permeation of Lennard-Jones gases across a zeolite model membrane. Using a newly developed dual control volume grand canonical molecular dynamics technique, we create spatial variation in the chemical potential in a dynamical system and hence an accurate simulation of steady-state pressure-driven diffusion. The molecular sieving nature of micro-porous zeolites is discussed, and the results from the simulation are compared very favourably with recent experimental results of He, H2 and CH4 permeation through ZSM-5 polycrystalline membranes. A massively parallel algorithm is utilized to give a quick and insightful study of this and other microporous materials for use as membranes.
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