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• W2027503896 startingPage "2836" @default.
• W2027503896 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." @default.
• W2027503896 created "2016-06-24" @default.
• W2027503896 creator A5050610079 @default.
• W2027503896 creator A5069627885 @default.
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• W2027503896 date "2007-02-27" @default.
• W2027503896 modified "2023-09-25" @default.
• W2027503896 title "Diffusion of Methanol in Zeolite NaY: A Molecular Dynamics Study" @default.
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• W2027503896 doi "https://doi.org/10.1021/jp0674524" @default.
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