Numerical Simulation of Catalytic Reactors by Molecular-Based Models

  • Olaf Deutschmann
  • Steffen Tischer
Part of the Contributions in Mathematical and Computational Sciences book series (CMCS, volume 4)


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.


Optimal Control Problem Solid Oxide Fuel Cell Oxidative Dehydrogenation Short Contact Time Catalytic Partial Oxidation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



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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© Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  1. 1.Institute for Chemical Technology and Polymer ChemistryKarlsruhe Institute of TechnologyKarlsruheGermany

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