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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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
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Language:English
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cited_by cdi_FETCH-LOGICAL-a332t-bfb3af1100b4b6fcb449ba13604f4e962f33a7762b741057b16a89bbb00b7c4f3
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container_issue 46
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Jakobtorweihen, S
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description 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.
doi_str_mv 10.1021/jp0746446
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title In-Depth Study of the Influence of Host−Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems
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