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Publisher DOI: 10.1021/jp0746446
Title: In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems
Language: English
Authors: Zimmermann, Nils E. R. 
Jakobtorweihen, Sven 
Beerdsen, Edith 
Smit, Berend 
Keil, Frerich J. 
Keywords: molecular dynamics;zeolite;methane;lattice vibration
Issue Date: 2007
Source: The Journal of Physical Chemistry C, 2007, 111 (46), pp 17370–17381
Journal or Series Name: The Journal of Physical Chemistry C 
Abstract (english): 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: 10.15480/882.1532
ISSN: 1932-7455
Institute: Chemische Reaktionstechnik V-2 
Type: (wissenschaftlicher) Artikel
License: In Copyright In Copyright
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