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  4. Transport at gas–zeolite interfaces probed by molecular simulations
 
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Transport at gas–zeolite interfaces probed by molecular simulations

Citation Link: https://doi.org/10.15480/882.1447
Publikationstyp
Doctoral Thesis
Date Issued
2013-08
Sprache
English
Author(s)
Zimmermann, Nils E. R.  
Advisor
Keil, Frerich J.
Referee
Smirnova, Irina  orcid-logo
Smit, Berend  
Title Granting Institution
Technische Universität Hamburg-Harburg
Place of Title Granting Institution
Hamburg
Examination Date
2013-08-05
Institut
Chemische Reaktionstechnik V-2  
TORE-DOI
10.15480/882.1447
TORE-URI
http://tubdok.tub.tuhh.de/handle/11420/1450
In this work, the so-called surface-barriers phenomenon is investigated for hydrocarbons entering siliceous zeolites. Using molecular simulation methods (transient and equilibrium molecular dynamics, Monte Carlo, reactive flux simulations) and comparison to experimental data from literature, conditions (systemic, thermodynamic, and chemical) were identified under which such barriers have significant impact on diffusion measurements.
Subjects
surface barriers
nanoporous materials
hydrocarbons
rare event simulations
diffusion
DDC Class
500: Naturwissenschaften
More Funding Information
German Research Foundation (DFG)
Lizenz
https://creativecommons.org/licenses/by/4.0/
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