PVcomB
Multi-scale / Multiphysics Simulation of Catalysts and Reactor for Accelerated Design Optimisation and Process Scale-up
Dr. Yangjun Wei
Aimed for the up-scale application of thin-film catalysts (e.g., C2H2 semi hydrogenation, methanol synthesis, Fischer-Tropsch synthesis, etc.), this work carries out multi-scale / Multiphysics simulation on fluid hydrodynamics, chemical reaction as well as heat and mass transfer of μm-scale microstructures on thin-film catalysts and micro geometries in mm-scale reactors, harvesting critical information of reaction performance prediction, reactor design principles and scaling rules. With available simulation tools in HZB (e.g., COMSOL Multiphysics, Matlab, CAD, etc.), we developed various 1-dimensional theoretical and 3-dimensional models.
This work supports different projects in the following ways: i) design of thin-film microreactor or microchannel reactor for fast and reliable kinetics as well as catalyst characterization with elimination of mass and heat transfer resistance 1; ii) with targeted catalyst kinetics, Multiphysics modelling primarily determine suitable flow pattern, reactor dimension and residence time distribution under intrinsic kinetics region for precise detection of products and other operation parameters; iii) based on the kinetic and experimental data, Multiphysics modelling is further validated and supports to find out optimal surface structure, dimension and geometry, which increases the total contact surface area and reach maximal production while eliminating transfer limitations of reactant contact with all active metal as well as product removal.
Figure. (A) A clip view of velocity streamline near 100 μm micro pillars on a 2D catalyst surface; (B) Flow pattern of microstructured catalyst as vertical plates in a microchannel reactor; (C) Schematic of reactor scaling up; (D) Comparison of residence time distributions from different reactor geometry designs.
Recent publications / Patent applications
1. Trinh C., Wei Y., Yadav A., Muske M., Grimm N., Li Z., Thum L., Wallacher D., Schlögl R., Skorupska K., Schlatmann R., Amkreutz D., Reactor design for thin film catalyst activity characterization, Chemical Engineering Journal 477, 146926 (2023) doi: 10.1016/j.cej.2023.146926
2. Wei Y., Thum L., Amkreutz D., Schlatmann R., Calnan S., A review on microreactor design for effective Fischer-Tropsch process intensification, Renewable and Sustainable Energy Reviews under review (2024)
3. DE1020241380373 “Microchannel reactor system for catalyst-assisted chemical reactions” (2024)