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Massively Parallel Molecular Dynamics Simulation of Gas Permeation across Molecular Sieving Porous Membranes

Published online by Cambridge University Press:  10 February 2011

Phillip I. Pohl  and
Grant S. Heffelfinger
Phillip I. Pohl
Affiliation:
Sandia National Laboratories, Albuquerque, NM 87185–0720
Grant S. Heffelfinger
Affiliation:
Sandia National Laboratories, Albuquerque, NM 87185–0720
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Abstract

In this work we simulate the diffusion of gases in a microporous solid models using a newly developed dual control volume grand canonical molecular dynamics technique. This allows spatial variation of chemical potential and hence an accurate simulation of steady-state pressure driven diffusion. The molecular sieving nature of microporous zeolites are discussed and compared with that for amorphous silica from sol-gel methods. Massively parallel supercomputers allow a quick and insightful study of these microporous structures.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 464: Symposium FF – Dynamics in Small Confining Systems III , 1996 , 339
Copyright
Copyright © Materials Research Society 1997

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References

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