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Publisher DOI: 10.1021/jp2112389
Title: Surface barriers of hydrocarbon transport triggered by ideal zeolite structures
Language: English
Authors: Zimmermann, Nils E. R. 
Balaji, Sayee P. 
Keil, Frerich J. 
Keywords: surface barriers;nanoporous materials;molecular simulations;hydrocarbons;zeolite;defects;MOF
Issue Date: 2012
Source: The Journal of Physical Chemistry C, 2012, 116 (5), pp 3677–3683
Journal or Series Name: The Journal of Physical Chemistry C 
Abstract (english): Shedding light on the nature of surface barriers of nanoporous materials, molecular simulations (Monte Carlo, Reactive Flux) have been employed to investigate the tracer-exchange characteristics of hydrocarbons in defect-free single-crystal zeolite membranes. The concept of a critical membrane thickness as quantitative measure of surface barriers is shown to be appropriate and advantageous. Nanopore smoothness, framework density, and thermodynamic state of the fluid phase have been identified as the most important influencing variables of surface barriers. Despite the ideal character of the adsorbent, our simulation results clearly support current experimental findings on MOF Zn(tbip) where a larger number of crystal defects caused exceptionally strong surface barriers. Most significantly, our study predicts that the ideal crystal structure without any such defects will already be a critical aspect of experimental analysis and process design in many cases of the upcoming class of extremely thin and highly oriented nanoporous membranes.
DOI: 10.15480/882.1530
ISSN: 1932-7455
Institute: Chemische Reaktionstechnik V-2 
Type: (wissenschaftlicher) Artikel
License: In Copyright In Copyright
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