Quo vadis multiscale modeling in reaction engineering? - A perspective

0558899 - ÚT 2023 RIV GB eng J - Journal Article
Wehinger, G.D. - Ambrosetti, A. - Cheula, R. - Ding, Z-B. - Isoz, Martin - Kreitz, B. - Kuhlmann, K. - Kutscherauer, M. - Niyogi, K. - Poissonnier, J. - Réocreux, R. - Rudolf, D. - Wagner, J. - Zimmermann, R. - Bracconi, M. - Freund, H. - Krewer, U. - Maestri, M.
Quo vadis multiscale modeling in reaction engineering? - A perspective.
Chemical Engineering Research and Design. Roč. 184, August (2022), s. 39-58. ISSN 0263-8762. E-ISSN 1744-3563
Institutional support: RVO:61388998
Keywords : multiscale modeling * reaction engineering * molecular simulations * microkinetics * CFD
OECD category: Chemical process engineering
Impact factor: 3.9, year: 2022
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0263876222002568

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.
Permanent Link: https://hdl.handle.net/11104/0332538