Direct Synthesis of H2O2: Simulation of the reactive flow over a complex fluid guiding structure using OpenFOAM®
Bachelor's / Master's Thesis
Background and Motivation
Hydrogen peroxide (H2O2) is an environmentally friendly oxidizing agent with promising future potential: It is estimated that the current annual production of three megatons will continue to rise to more than five megatons within the next five years. The standard process for industrial H2O2 production is the anthraquinone process. However, due to the many process steps and the limited reusability of organic anthraquinone, this process does not allow a decentralized H2O2 production.
The direct synthesis of hydrogen peroxide on the other hand is an attractive synthesis route in which both molecular hydrogen and oxygen are contacted with a heterogeneous catalyst in a single reaction step. In recent years, intensive research has been conducted on the understanding of the reaction mechanism as well as on new reactor concepts in order to achieve a knowledge-based increase in intrinsic and reactor selectivity, which currently stands in the way of the industrial implementation of this method. The reason for this is that in addition to hydrogen peroxide, water is produced thermodynamically favoured as a by-product in various subsequent and parallel reactions.
At IMVT a novel membrane microreactor is used to overcome these reaction engineering challenges. A polymer membrane allows a bubble-free dosing of the reactants H2 and O2 into the liquid reaction medium which continuously flows through the reaction channel. Due to the alternating dosage of the reactants, the hydrogen peroxide concentration is not limited by the saturation concentration of the gases, as the consumed substances are always „replenished“. At the same time, specially developed 3D-printed channel inserts, so-called flow guiding elements, enable an intensified contact of the gases with the reaction medium. At the same time, these structures serve as carriers for the required catalyst.
Figure 1: Scheme of a Fluid Guiding Element with catalytically coated surfaces  (left), 3D-printed Fluid Guiding Element  (right)
For further optimization of the system and as a basis fort he design, a detailed simulation of the reactor is needed, for the numerical mapping of the concept.
Topic and Tasks:
The scope (bachelor's or master's thesis) and the focus of the thesis can be defined by individual consultation. The project is addressed at students of the faculties of mechanical or chemical engineering.
- Optimisation of the implemented boundary conditions
- Extension of the existing model to model the re-saturation with the gaseous reactant
- Grid generation for a detailed impression of the geometry
- Grid-independence study
- Parameter study to optimize the geometry
- Basic knowledge of OpenFOAM®
- Students of chemical engineering / process engineering / mechanical engineering
- Presentation of the results of the work within an institute seminar
- Language: English or German
Start: by arrangement
Examiner: Prof. Dr.-Ing. Roland Dittmeyer
Supervisor: Laura Trinkies (laura.trinkies∂kit.edu)
Institut für Mikroverfahrenstechnik (IMVT)
Leiter: Prof. Dr.-Ing. Roland Dittmeyer
E-Mail: laura trinkies∂kit edu
 Trinkies, Laura L.; Düll, Andrea; Deschner, Benedikt J.; Stroh, Alexander; Kraut, Manfred; Dittmeyer, Roland (2021): Simulation of Fluid Flow During Direct Synthesis of H 2 O 2 in a Microstructured Membrane Reactor. In: Chemie Ingenieur Technik. DOI: 10.1002/cite.202000232.
 Laura L. Trinkies, Benedikt J. Deschner, Edgar Hansjosten, Manfred Kraut, Roland Dittmeyer (2020). 4th Indo-German Workshop on Advances in Materials, Reaction & Separation Processes: Book of Abstracts. Berlin, 2020. Max Planck Institute for Dynamics of Complex Technical Systems; Indian Institute of Technology Madras, p. 90.