Quo vadis multiscale modeling in reaction engineering? – A perspective

• Published in: Chemical engineering research & design Vol. 184; pp. 39 - 58
• Main Authors: Wehinger, Gregor D., Ambrosetti, Matteo, Cheula, Raffaele, Ding, Zhao-Bin, Isoz, Martin, Kreitz, Bjarne, Kuhlmann, Kevin, Kutscherauer, Martin, Niyogi, Kaustav, Poissonnier, Jeroen, Réocreux, Romain, Rudolf, Dominik, Wagner, Janika, Zimmermann, Ronny, Bracconi, Mauro, Freund, Hannsjörg, Krewer, Ulrike, Maestri, Matteo
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.08.2022
• Subjects: CFD; Microkinetics; Molecular simulations; Multiscale modeling; Reaction engineering; Microkinetics; CFD; Multiscale modeling; Reaction engineering; Molecular simulations
• ISSN: 0263-8762
• DOI: 10.1016/j.cherd.2022.05.030

This work reports the results of a perspective workshop held in summer 2021 discussing the current status and future needs for multiscale modeling in reaction engineering. This research topic is one of the most challenging and likewise most interdisciplinary in the chemical engineering community, today. Although it is progressing fast in terms of methods development, it is only slowly applied by most reaction engineers. Therefore, this perspective is aimed to promote this field and facilitate research and a common understanding. It involves the following areas: (1) reactors and cells with surface changes focusing on Density Functional Theory and Monte-Carlo simulations; (2) hierarchically-based microkinetic analysis of heterogeneous catalytic processes including structure sensitivity, microkinetic mechanism development, and parameter estimation; (3) coupling first-principles kinetic models and CFD simulations of catalytic reactors covering chemistry acceleration strategies and surrogate models; and finally (4) catalyst-reactor-plant systems with details on linking CFD with plant simulations, respectively. It therefore highlights recent achievements, challenges, and future needs for fueling this urgent research topic in reaction engineering. •Surface changes are highly dependent on local conditions.•They require models bridging from molecular to continuum scale.•Hierarchical microkinetics involves material, mechanism, and parameter estimation.•Coupling kinetic models with CFD must be sped-up or surrogate modeled.•Catalyst-reactor-plant systems are based on CFD with abstraction to higher scales.