Modeling of complex chemical reaction networks

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Basic Information

Organizational Unit:
Combustion Fundamentals
Karl Alexander Heufer

The lecture Modeling of complex chemical reaction networks deals with the development of kinetic models und the understanding of the complex interaction of the resulting reaction network. Starting from a fundamental understanding of elementary, parallel, and consecutive reactions, methods for a systematic development of reaction networks are presented. The goal is to demonstrate how kinetic models can be developed in a hierarchical way considering estimation for reaction rate constants and thermodynamic properties with the help of reaction classes, analogies and group contribution methods.

Depending on the considered system, the resulting models can contain hundreds of species and thousands of reactions, which are non-linearly coupled with each other. In order to understand the interactions of the elementary reactions in such complex reaction networks, methods for sensitivity and pathway analysis are introduced. Finally, also methods for simplifying such reaction networks are presented. Frequent tutorials will help to gain a deeper understanding of the content of the lectures.

Overall this course focuses on the modeling and understanding of kinetic models. Several examples from different areas of applied chemistry are discussed and analyzed. In this way the lecture Modeling of complex chemical reaction networks complements aspects that are also dealt with in other lecture as for example Reaction Engineering or Chemical Process Engineering. However, knowledge from these lectures is not mandatory.