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
Subjects:
Atomic & Nuclear Physics;
Chemical Physics;
Group Theory;
Mathematical Physics;
Physical Chemistry;
Quantum Mechanics;
Theoretical Physics;
Thermodynamics & Kinetic Theory;
Formats available:
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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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