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https://doi.org/10.15480/882.1447
Title: | Transport at gas–zeolite interfaces probed by molecular simulations | Language: | English | Authors: | Zimmermann, Nils E. R. | Keywords: | surface barriers; nanoporous materials; hydrocarbons; rare event simulations; diffusion | Issue Date: | Aug-2013 | Examination Date: | 5-Aug-2013 | Abstract (german): | In dieser Arbeit wird das Phänomen der Oberflächenbarrieren von Kohlenwasserstoffen, die in silikatreiche Zeolithe eindringen, untersucht. Mithilfe molekularer Simulationsmethoden (transiente und Gleichgewichtsmolekulardynamik, Monte Carlo, Reaktivflusssimulationen) und des Abgleichs mit experimentellen Daten aus der Literatur erfolgte eine Kategorisierung, unter welchen Bedingungen (systemisch, thermodynamisch und chemisch) die Barrieren signifikante Auswirkungen auf Diffusionsmessungen haben. |
Abstract (english): | 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. |
URI: | http://tubdok.tub.tuhh.de/handle/11420/1450 | DOI: | 10.15480/882.1447 | Institute: | Chemische Reaktionstechnik V-2 | Document Type: | Thesis | Thesis Type: | Doctoral Thesis | Advisor: | Keil, Frerich J. | Referee: | Smirnova, Irina ![]() Smit, Berend |
More Funding information: | German Research Foundation (DFG) | License: | ![]() |
Appears in Collections: | Publications with fulltext |
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