Multiscale approaches for modeling hydrocarbon conversion reactions in zeolites

Publikationstyp
Journal Article
Date Issued
2013-03-05
Sprache
English
Author(s)
Hansen, Niels  
Keil, Frerich 
Institut
Chemische Reaktionstechnik V-2  
TORE-URI
http://hdl.handle.net/11420/6892
Journal
Chemie - Ingenieur - Technik  
Volume
85
Issue
4
Start Page
413
End Page
419
Citation
Chemie-Ingenieur-Technik 4 (85): 413-419 (2013)
Publisher DOI
10.1002/cite.201200201
Scopus ID
2-s2.0-84882247892
Publisher
Wiley-VCH Verlag
Methodological advances in quantum chemistry and classical molecular simulation combined with the ever increasing speed of computers allow for approaching chemical accuracy in the prediction of thermodynamic and kinetic parameters of zeolite catalyzed hydrocarbon reactions. In this account, progress in the area of multiscale modeling is illustrated by two examples taken from the authors' recent work and needs for further developments are identified. © 2013 Wiley-VCH Verlag GmbH & Co. KGaA.
Subjects
Heterogeneous catalysis
Molecular dynamics
Multiscale modeling
Quantum chemistry
Statistical mechanics
DDC Class
540: Chemie