Journal Article

FZJ-2016-00730

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Diffusion of Isobutane in Silicalite: A Neutron Spin–Echo and Molecular Dynamics Simulation Study

O’Malley, A. J. (Corresponding author) ; Catlow, C. R. A. ; Monkenbusch, M.FZJ* ; Jobic, H.

2015
Soc. Washington, DC

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Please use a persistent id in citations: doi:10.1021/acs.jpcc.5b08048

Abstract: The diffusion of isobutane in silicalite was studied using neutron spin–echo (NSE) experiments and molecular dynamics (MD) simulations between 444 and 550 K. The experimental and simulated diffusion coefficients showed agreement well within an order of magnitude, as did the activation energies of diffusion which agreed to within 3.4 kJ mol–l (∼15%). Jump diffusion was observed by NSE with a jump distance of 10 Å, also observed by the MD simulations showing that the residence time was spent in a small section of the sinusoidal channel, rather than the intersections between channels as reported in previous simulations. The level of sinusoidal trapping diminishes in the simulations with increasing temperature, where the isobutane develops isotropic diffusion through both channel systems, as observed by NSE experiments.

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Contributing Institute(s):

1. Neutronenstreuung (ICS-1)
2. Neutronenstreuung (Neutronenstreuung ; JCNS-1)

Research Program(s):

1. 551 - Functional Macromolecules and Complexes (POF3-551) (POF3-551)
2. 6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623) (POF3-623)
3. 6215 - Soft Matter, Health and Life Sciences (POF3-621) (POF3-621)

Appears in the scientific report 2015

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Database coverage:
; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; No Authors Fulltext ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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