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Multiscale Approaches for Modeling Hydrocarbon Conversion Reactions in Zeolites
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.
Multiscale Approaches for Modeling Hydrocarbon Conversion Reactions in Zeolites
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.
Multiscale Approaches for Modeling Hydrocarbon Conversion Reactions in Zeolites
Hansen, Niels (author) / Keil, Frerich J. (author)
Chemie Ingenieur Technik ; 85 ; 413-419
2013-04-01
7 pages
Article (Journal)
Electronic Resource
English