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Computational Fluid Dynamics of Catalytic Reactors

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Handbook of Materials Modeling

Abstract

Today, the challenge in chemical and material synthesis is not only the development of new catalysts and supports to synthesize a desired product, but also the understanding of the interaction of the catalyst with the surrounding flow field. Computational Fluid Dynamics or CFD is the analysis of fluid flow, heat and mass transfer and chemical reactions by means of computer-based numerical simulations. CFD has matured into a powerful tool with a wide range of applications in industry and academia. From a reaction engineering perspective, main advantages are reduction of time and costs for reactor design and optimization, and the ability to study systems where experiments can hardly be performed, e.g., hazardous conditions or beyond normal operation limits. However, the simulation results will always remain a reflection of the uncertainty in the underlying models and physicochemical parameters so that in general a careful experimental validation is required.

This chapter introduces the application of CFD simulations in heterogeneous catalysis. Catalytic reactors can be classified by the geometrical design of the catalyst material (e.g. monoliths, particles, pellets, washcoats). Approaches for modeling and numerical simulation of the various catalyst types are presented. Focus is put on the principal concepts for coupling the physical and chemical processes on different levels of details, and on illustrative applications. Models for surface reaction kinetics and turbulence are described and an overview on available numerical methods and computational tools is provided.

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Author information

Authors and Affiliations

  1. Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

    Matthias Hettel

  2. Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

    Martin Wörner

  3. Institute for Chemical Technology and Polymer Chemistry and Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

    Olaf Deutschmann

Authors
  1. Matthias Hettel
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  2. Martin Wörner
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  3. Olaf Deutschmann
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Corresponding author

Correspondence to Olaf Deutschmann .

Editor information

Editors and Affiliations

  1. Institute of Physics, École Polytechnique Fédérale de Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science & Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

Section Editor information

  1. Institute for Chemical Technology and Polymer Chemistry and Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology (KIT), Karlsruhe, Germany

     & Horia Metiu & Karsten Reuter

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Hettel, M., Wörner, M., Deutschmann, O. (2018). Computational Fluid Dynamics of Catalytic Reactors. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_6-1

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  • DOI: https://doi.org/10.1007/978-3-319-50257-1_6-1

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-50257-1

  • Online ISBN: 978-3-319-50257-1

  • eBook Packages: Springer Reference Physics and AstronomyReference Module Physical and Materials ScienceReference Module Chemistry, Materials and Physics

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