Please use this identifier to cite or link to this item: 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 
Type: Dissertation
Advisor: Keil, Frerich J. 
Referee: Smirnova, Irina 
Smit, Berend 
Funded by: German Research Foundation (DFG)
License: CC BY 4.0 (Attribution) CC BY 4.0 (Attribution)
Appears in Collections:Publications with fulltext

Files in This Item:
File Description SizeFormat
PhD_Nils_Zimmermann.pdf14,68 MBAdobe PDFThumbnail
View/Open
Show full item record

Page view(s)

197
Last Week
0
Last month
11
checked on Sep 29, 2020

Download(s)

330
checked on Sep 29, 2020

Google ScholarTM

Check

Note about this record

Export

This item is licensed under a Creative Commons License Creative Commons