MOLECULAR-DYNAMICS COMPUTER-SIMULATION OF GAS PERMEATION IN THIN SILICALITE MEMBRANES

Citation
Pi. Pohl et al., MOLECULAR-DYNAMICS COMPUTER-SIMULATION OF GAS PERMEATION IN THIN SILICALITE MEMBRANES, Molecular physics, 89(6), 1996, pp. 1725-1731
Citations number
20
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00268976
Volume
89
Issue
6
Year of publication
1996
Pages
1725 - 1731
Database
ISI
SICI code
0026-8976(1996)89:6<1725:MCOGPI>2.0.ZU;2-X
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 variat ion in the chemical potential in a dynamical system and hence an accur ate simulation of steady-state pressure-driven diffusion. The molecula r sieving nature of microporous zeolites is discussed, and the results from the simulation are compared very favourably with recent experime ntal results of He, H-2 and CH4 permeation through ZSM-5 polycrystalli ne membranes. A massively parallel algorithm is utilized to give a qui ck and insightful study of this and other microporous materials for us e as membranes.