Skalenreduzierte Modellierung unter Berücksichtigung heterogener Kinetik

Scale-reduced modeling under consideration of heterogeneous kinetics

Masterthesis, Bachelorthesis

In a unique research approach, iron and its oxides will be used in a cycle as a carbon-free chemical energy carrier for renewable energies. Iron has enormous potential to drive the energy transition. In the project Clean Circles, scientists from various disciplines are exploring how iron and its oxides can be used in a cycle as a carbon-free chemical energy carrier for storing wind and solar power.

Appropriate scale- and complexity-reduced models (e.g. reactor networks) must be considered and developed for a comprehensive model describing the reduction and oxidation of iron(oxide). In a reactor network, the reactor volume can be divided into functional compartments with representative concentrations, temperatures, or mixing states. The coupling of ideal flow reactors (plug flow reactor, perfectly stirred reactor) can be used, for example, to approximate the residence time and turnover behavior of real processes. The coupling is done by exchanging mass and energy. At STFS, reactor networks have already been applied for the simulation of practical combustion systems of gaseous fuels, using a specially developed C++ tool.


In the context of this student work, an extension of the reactor network modeling, i.e. its ideal flow reactors and their coupling, for heterogeneous kinetics is to be carried out. In this respect, the first step is to gain an understanding of the current implementation of ideal flow reactors, as well as to identify necessary extensions for heterogeneous kinetics. Subsequently, the necessary changes will be integrated and validated in the existing framework for reactor networks. As a use case, kinetic data from the field of solid combustion are available.

Recommended Qualifications:

  • Interest in fluid mechanical/thermodynamic processes
  • Basic knowledge in the field of chemical reaction kinetics
  • Basic knowledge in C/C++
Picture: Energy Fuels 2021, 35, 9, 7121-7132
Energy Fuels 2021, 35, 9, 7121-7132