Systematic Multiscale Modeling and Design Concept for SMART Reactors

Model-based optimization of reaction conditions plays a crucial role in enhancing efficiency in chemical processes. Within the framework of the Collaborative Research Center SMART reactors, novel adaptive materials are to be deliberately integrated into innovative reactor technologies to create optimal reaction conditions. Subproject B06 is developing superstructure optimization approaches and high-resolution Computational Fluid Dynamics (CFD) models for shaping SMART reactors, enabling multiscale optimization of the reactors.

The objective is to define targets for reaction control using superstructure optimization and to bridging the gap between costly high-resolution CFD simulations and systemic models accessible for direct mathematical optimization. Specifically, optimization of reactor networks will be employed by coupling ideal reactors to determine an ideal reaction path and, in conjunction with detailed CFD simulations, to derive reduced compartment models that closely approximate the results of CFD calculations. Superstructure optimization thus serves as a tool for the optimal design of reactors and automatic model reduction. This approach will be further utilized in the project for the development and evaluation of SMART reactors that can be operated optimally under fluctuating process conditions, such as varying raw material quality and quantity.