In-Depth Study of the Influence of Host−Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems

Molecular-dynamics simulations are performed to understand the role of host−framework flexibility on the diffusion of methane molecules in the one-dimensional pores of AFI-, LTL-, and MTW-type zeolites. In particular, the impact of the choice of the host model is studied. Dynamically corrected Trans...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2007-11, Vol.111 (46), p.17370-17381
Main Authors: Zimmermann, N. E. R, Jakobtorweihen, S, Beerdsen, E, Smit, B, Keil, F. J
Format: Article
Language:English
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Summary:Molecular-dynamics simulations are performed to understand the role of host−framework flexibility on the diffusion of methane molecules in the one-dimensional pores of AFI-, LTL-, and MTW-type zeolites. In particular, the impact of the choice of the host model is studied. Dynamically corrected Transition State Theory is used to provide insights into the diffusion mechanism on a molecular level. Free-energy barriers and dynamical correction factors can change significantly by introducing lattice flexibility. In order to understand the phenomenon of free-energy barriers reduction, we investigate the motion of the window atoms. The influence that host−framework flexibility exerts on gas diffusion in zeolites is, generally, a complex function of material, host model, and loading such that transferability of conclusions from one zeolite to the other is not guaranteed.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp0746446