title: Diffusion of methanol in zeolite NaY: a molecular dynamics study.
abstract: Molecular dynamics simulations were performed in order to obtain a detailed understanding of the self-diffusion mechanisms of methanol in the zeolite NaY system. We derived a new force-field term to describe the interactions between the methanol molecules and the extraframework cations. From the simulations, we show that diffusive behavior in the high-temperature range consists of a combination of both short- and long-range motions at low and intermediate loadings. This type of motion is characterized by an activation energy that decreases as the loading increases. At low loadings, we also observe short-range diffusive behavior based on a surface-mediated mechanism. The short-range behavior corresponds to motion only on the length scale of an FAU supercage, whereas the long-range behavior involves intercage diffusion. For the saturation loading corresponding to 96 methanol molecules per unit cell, only short-range motions within the same supercage predominate. Finally, the preferential arrangement of the adsorbate molecules around the extraframework cations are examined and compared with those previously deduced from experimental data.
authors: Davy Faraday Research Laboratory, Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, United Kingdom.
authors: David F
authors: DF
authors: Plant
authors: Guillaume
authors: G
authors: Maurin
authors: Robert G
authors: RG
authors: Bell