Simulation techniques were used to investigate the behaviour of sorbed CH4 and C2H4 in zeolite ZSM-5. The calculations allowed for framework, in addition to molecular, motions. Diffusion trajectories were obtained for the sorbed molecules. The simulated diffusion coefficients were in acceptable agreement with experiment.

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