Molecular dynamics studies of hydrocarbon diffusion in zeolites
- 1 January 1991
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 87 (13) , 1947-1950
- https://doi.org/10.1039/ft9918701947
Abstract
Molecular dynamics simulation techniques have been used to investigate behaviour of sorbed CH4 and C2H4 in zeolite ZSM-5. Our calculations allowed for framework in addition to molecular motions. Diffusion trajectories were obtained for the sorbed molecules. Simulated diffusion coefficients were in acceptable agreement with experiment.Keywords
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