Simulation techniques were used to investigate the behaviour of sorbed CH4 and C2H4 in ZSM-5. The calculations allowed for framework, as well as molecular, motions. Diffusion trajectories were obtained for the sorbed molecules. The simulated diffusion coefficients, such as 3.6 x 10-5cm2/s at 300K, were in acceptable agreement with experiment.

Molecular Dynamics Studies of Hydrocarbon Diffusion and Conduction in Zeolites. C.R.A.Catlow, C.M.Freeman, B.Vessal, S.M.Tomlinson, M.Leslie: Journal of the Chemical Society, Faraday Transactions, 1991, 87[13], 1947-50