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.
C. R. A. Catlow, C. M. Freeman, B. Vessal, S. M. Tomlinson and M. Leslie, J. Chem. Soc., Faraday Trans., 1991, 87, 1947 DOI: 10.1039/FT9918701947
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