Project Area B:

Experimentally assisted modelling of local process conditions tailored with self-adaptive components

Area Coordinator: Prof. Dr.-Ing. Michael Schlüter

The aim of this project area is the experimental analysis, numerical simulation and modelling of the reactor components from Area A in order to investigate how precisely they need to be adapted (e.g. size, shape, structure, wettability, H2 generation) to set the local conditions for an optimal process in fluid/fluid or fluid/ solid systems.

To achieve this aim, several advanced methods will be applied like

  • (predictive) thermodynamic modelling (e.g. PC-SAFT theory, Cellular Automata, DFT)
  • process imaging (e.g. synchrotron X-ray imaging and magnetic resonance)
  • multiphase flow and concentration measurements (e.g. LSFM, TRS-LIF, 4D PTV)
  • analysis of conditions on flow trajectories (e.g. Lagrangian sensors)
  • flow structure, compartments and mixing analysis and modelling (e.g. FTCS, LCS)
  • numerical simulation (e.g. MD, Cellular Automata, CFD, rCFD)
  • process optimisation (e.g. superstructure optimisation).

In Area B , the components from Area A are characterised and modelled in detail to evaluate how they can contribute to the optimisation of a specific process. Therefore, the overall transport processes within the components need to be tailored on the molecular-scale (material properties), the micro-scale (in between CNT forests and foams), the meso-scale (from catalytic active surfaces into the bulk fluid) and on the macro-scale (bulk flow according to mixing states and residence time distributions).

Projects of Area B

Below you will find an overview of all individual projects and a brief description, which are assigned to Area B.

Project B01

Project B01: Materials for SMART reactors: Thermodynamic and kinetic modelling of responsive materials

Principal Investigators P. Gurikov / I. Smirnova

Mercator Fellow W. Chapman

Coworkers N. Jaeschke / M. Fiedler

The project focuses on the development of molecular thermodynamic and kinetic models describing the behaviour of stimuli-responsive materials. The ultimate goals are to provide comprehensive insights and to set the groundwork for establishing a digital twin simulator for other projects in the CRC. To achieve the goals a screening will be performed to understand the range of the stimuli-responsive behaviour. Extension of the existing models for multicomponent systems will also be performed. Modelling of swelling dynamics will then be addressed with chemical potential gradient based model, semi-empirical and lattice models.

Project B02

Project B02: In situ diagnostics and control of electrowetting of carbon nanotube catalysts for application in multiphase reactors

Principal Investigators T. Sheppard / C. Schroer / R. Horn

Coworkers G. Gizer / P. Kißling

Electrowetting of Carbon Nanotube (CNT) Carpets carrying Ru-Cu and Ru-Fe nanoparticles will be developed as method for catalyst reactivity control inside a SMART multiphase reactor for catalytic glycerol hydrogenolysis. A miniaturized reactor module will be developed in project B02, allowing simultaneous fibre-based Raman spectroscopy and hard X-Ray measurements at PETRA III/DESY including SAXS, XAS, XRF and TXM. Goal is to establish a functional relationship between the shift of Raman bands of the CNT’s and the degree of electrowetting as measured by operando X-Ray spectroscopy. Fibre-based Raman spectroscopy can then be used for catalyst reactivity control in the SMART multiphase demonstration reactor for catalytic glycerol hydrogenolysis in project C03.

Project B03

Project B03: Magnetic resonance imaging of large-scale multiphase and reactive flow systems

Principal Investigators T. Knopp / A. Penn

Coworkers A. Tsanda / M. Grosser / S. Benders / M. Adrian

In this project, we will develop and use magnetic resonance imaging (MRI) methods which allow to non-intrusively quantify a variety of process variables at high spatial and temporal resolution. The measured variables include the spatial distribution, the velocity, the temperature, and the chemical composition of the phases in the reactor, as well as the pore size distribution and diffusion properties of gels. In numerous collaborations within the CRC, these MRI methods are applied to characterise the material and system components of SMART reactors. The experiments of this project are mainly carried out on a globally unique large-scale vertical MRI system located at the TUHH.

Project B04

Project B04: Tailored transport processes in multiphase reactors

Principal Investigators M. Schlüter / A. von Kameke

Co-Investigator T. Struckmann

Coworkers F. Kexel / C. Wigger / T. Merbach / J. Nissen

Project B04 investigates transport processes in the vicinity of nanostructured surfaces, which are an essential component of SMART reactors. Test microreactors with defined but manipulable flow characteristics are built to determine the influence of partially functionalized and switchable interfaces on mass transport processes. These are analysed using microscopic flow measurements with fluorescent particles and concentration imaging with pH-sensitive dyes. Phenomenological models of the transport processes are derived by correlating Lagrangian analysis with concentration fields. The results enable the optimisation of the positioning and design of nanostructured interfaces in SMART reactors.

Project B05

Project B05: From sensors and trajectories to transport and mixing

Principal Investigators K. Padberg-Gehle / A. von Kameke

Coworkers T. Thai / E. Steuwe

This project aims to understand Lagrangian transport and mixing of substrates in reactors to prevent zones of poor mixing and to tailor the mixing process. 3D Lagrangian particle tracking measurements and decolorization experiments are conducted resulting in highly resolved Lagrangian data and mixing time distributions for different classical reactor types. Novel computational Lagrangian methods allow us to extract transient transport patterns, i.e. moving volumes with certain mixing abilities from these data sets. Finally, measurements and analysis are extended to structured reactors and to the context of trajectories of Lagrangian sensors that do not exactly follow the flow.

Project B06

Project B06: Systematic multiscale modelling and design approach for SMART reactors

Principal Investigators M. Skiborowski / M. Schlüter

Coworkers S. Kinau / C. Weiland / M. Hoffmann

In this project, a systematic approach for multiscale modelling and design of SMART reactors is developed. For this purpose, internal structures of multiphase reactors are analysed and locally optimized by means of high-resolution validated CFD simulations. In addition, superstructure optimization will be used to derive optimal reactor networks, as well as systemic and compartment models, on the basis of which a systematic optimization-based design of local and global reactor structures will be performed. In the course of the SFB, the flexibility of smart components will be systematically considered by a multistage optimization approach to enable autonomous SMART reactors.