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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)
Advisor
Keil, Frerich J.
Referee
Title Granting Institution
Technische Universität Hamburg-Harburg
Place of Title Granting Institution
Hamburg
Examination Date
2013-08-05
Institut
TORE-DOI
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)
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Name
PhD_Nils_Zimmermann.pdf
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14.34 MB
Format
Adobe PDF