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Model Based Parameter Estimation pp 227–250Cite as

Numerical Simulation of Catalytic Reactors by Molecular-Based Models

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Part of the book series: Contributions in Mathematical and Computational Sciences ((CMCS,volume 4))

Abstract

Investigations in the field of high-temperature catalysis often reveal complex interactions of heterogeneous, homogeneous, and radical chemistry coupled with mass and heat transfer. The fundamental aspects as well as several applications of high-temperature catalysis are covered in the light of these interactions. Benefits of molecular-based numerical simulations are discussed. Furthermore, this chapter looks at challenges associated with parameter estimation.

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Acknowledgements

The authors would like to thank J. Warnatz in memoriam (University of Heidelberg), L.D. Schmidt (University of Minnesota), and R.J. Kee (Colorado School of Mines) for fruitful collaborations and stimulating discussions.

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Authors and Affiliations

  1. Institute for Chemical Technology and Polymer Chemistry, Karlsruhe Institute of Technology, Engesserstr. 20, 76128, Karlsruhe, Germany

    Olaf Deutschmann & Steffen Tischer

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  1. Olaf Deutschmann
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Correspondence to Steffen Tischer .

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Editors and Affiliations

  1. Interdisciplinary Center for Scientific, Computing (IWR), Heidelberg University, Im Neuenheimer Feld 368, Heidelberg, 69120, Germany

    Hans Georg Bock

  2. Institute for Applied Mathematics, Heidelberg University, Im Neuenheimer Feld 294, Heidelberg, 69120, Germany

    Thomas Carraro

  3. Interdisciplinary Center for Scientific, Computing (IWR), Heidelberg University, Im Neuenheimer Feld 368, Heidelberg, 69120, Germany

    Willi Jäger

  4. Interdisciplinary Center for, Scientific Computing (IWR), Heidelberg University, Im Neuenheimer Feld 368, Heidelberg, 69120, Germany

    Stefan Körkel

  5. Institute for Applied Mathematics, Heidelberg University, Im Neuenheimer Feld 293, Heidelberg, 69120, Germany

    Rolf Rannacher

  6. Interdisciplinary Center for Scientific, Computing (IWR), Heidelberg University, Im Neuenheimer Feld 368, Heidelberg, 69120, Germany

    Johannes P. Schlöder

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Deutschmann, O., Tischer, S. (2013). Numerical Simulation of Catalytic Reactors by Molecular-Based Models. In: Bock, H., Carraro, T., Jäger, W., Körkel, S., Rannacher, R., Schlöder, J. (eds) Model Based Parameter Estimation. Contributions in Mathematical and Computational Sciences, vol 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-30367-8_11

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