Multiscale Studies and Engineering of Surface-Reactive Systems

In this talk, I will show how multiscale studies enable knowledge-based engineering of surface-reactive systems, such as heterogeneous catalytic, electrochemical, and multiphase processes. Examples are presented of catalytic fixed-bed reactors with an emphasis of particle-resolved CFD simulations taking the actual bed structure into account, the coupling with microkinetics, and scale bridging to the plant level. Some of those methods have been transferred successfully to stationary batteries, where pore-scale and cell-scale simulations reveal interactions between transport phenomena and battery performance. Finally, the study of a micro bubble column reactor is discussed showing opportunities and challenges of using multiscale approaches in multiphase systems.