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In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems
Citation Link: https://doi.org/10.15480/882.1532
Publikationstyp
Journal Article
Date Issued
2007
Sprache
English
Author(s)
Institut
TORE-DOI
Volume
111
Issue
46
Start Page
17370
End Page
17381
Citation
The Journal of Physical Chemistry C, 2007, 111 (46), pp 17370–17381
Publisher DOI
Scopus ID
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.
Subjects
molecular dynamics
zeolite
methane
lattice vibration
DDC Class
620: Ingenieurwissenschaften
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Zimmermann_JPhysChemC_2007.pdf
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