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Molecular Dynamics Computer Simulations of Diffusion in Porous Silicates

Published online by Cambridge University Press:  15 February 2011

Grant S. Heffelfinger,
Phillip I. Pohl and
Laura J. D. Frink
Grant S. Heffelfinger
Affiliation:
Sandia National Laboratories, Albuquerque, NM, 87185–0727
Phillip I. Pohl
Affiliation:
Sandia National Laboratories, Albuquerque, NM, 87185–0727
Laura J. D. Frink
Affiliation:
Sandia National Laboratories, Albuquerque, NM, 87185–0727
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Abstract

In this work a newly developed dual control volume grand canonical molecular dynamics technique simulates the diffusion of gas in a cylindrical pore. This allows spatial variation of chemical potential and hence an accurate simulation of steady state pressure driven diffusion. The molecular sieving nature of imicroporous imogolite models and the Knudsen effect are discussed and compared with experimental data.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 366: Symposium N – Dynamics in Small Confining Systems , 1994, 225
Copyright
Copyright © Materials Research Society 1995

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References

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