Wehinger, GD;
Ambrosetti, M;
Cheula, R;
Ding, ZB;
Isoz, M;
Kreitz, B;
Kuhlmann, K;
... Maestri, M; + view all
(2022)
Quo vadis multiscale modeling in reaction engineering? – A perspective.
Chemical Engineering Research and Design
, 184
pp. 39-58.
10.1016/j.cherd.2022.05.030.
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Abstract
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.
| Type: | Article |
|---|---|
| Title: | Quo vadis multiscale modeling in reaction engineering? – A perspective |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.cherd.2022.05.030 |
| Publisher version: | https://doi.org/10.1016/j.cherd.2022.05.030 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher's terms and conditions. |
| UCL classification: | UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10152899 |
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