Molecular dynamics was used to study the diffusion of xenon in ferrierite and zeolite-L. It was found that at 298K and a loading level of 1.33 atoms per unit cell, diffusion down the 10-ring channel in ferrierite was a more facile process than down the wider 12-ring channel in zeolite-L (D = 8.90 x 10-9m2/s for ferrierite vs. 1.78 x 10-9m2/s for zeolite-L). This effect could be rationalized by consideration of the effect of channel shape on the diffusion pathway. Under the same conditions, the heat of sorption was calculated to be more favourable for ferrierite (ΔUads = -25.7kJ/mol vs. -20.0kJ/mol).

An Investigation of the Transport and Sorption Properties of Xenon in Ferrierite and Zeolite-L using Molecular Dynamics. N.J.Henson, A.K.Cheetham, B.K.Peterson, S.D.Pickett, J.M.Thomas: Journal of Computer-Aided Materials Design, 1993, 1[1], 41-54