Multiscale Approaches for Modeling Hydrocarbon Conversion Reactions in Zeolites

Authors

  • Dr.-Ing. Niels Hansen,

    Corresponding author
    1. Hamburg University of Technology, Department of Chemical Engineering, Eißendorfer Straße 38, 21073 Hamburg, Germany
    2. Swiss Federal Institute of Technology (ETH), Laboratory of Physical Chemistry, 8093 Zürich, Switzerland
    • Hamburg University of Technology, Department of Chemical Engineering, Eißendorfer Straße 38, 21073 Hamburg, Germany
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  • Prof. Dr. Frerich J. Keil

    1. Hamburg University of Technology, Department of Chemical Engineering, Eißendorfer Straße 38, 21073 Hamburg, Germany
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Abstract

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.

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