Agunloye, Emmanuel Gbenga;
Petsagkourakis, Panagiotis;
Yusuf, Muhammad;
Labes, Ricardo;
Chamberlain, Thomas W;
Muller, Frans L;
Bourne, Richard;
(2024)
Automated kinetic model identification via cloud services using model-based design of experiments.
Reaction Chemistry & Engineering
10.1039/d4re00047a.
(In press).
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Abstract
Industry 4.0 has birthed a new era for the chemical manufacturing sector, transforming reactor design and integrating digital twin into process control. To bridge the gap between autonomous chemistry development, on-demand manufacturing and real-time optimization, we developed a cloud-based platform driven by model-based design of experiment (MBDoE) algorithms integrated in a simulation software for model identification (SimBot) to remotely coordinate a smart flow reactor, also known as the LabBot, sited in a different location. With real-time data and setpoints synchronization, MBDoE was able to identify kinetic models using a limited number of experimental runs. Within this platform, two pharmaceutically relevant syntheses were investigated as case studies: amide formation and nucleophilic aromatic substitution. A new kinetic model providing statistically adequate data description within the whole investigated experimental design space was identified for the amide formation reaction. The model for the nucleophilic aromatic substitution with a well-known but complex mechanism was accurately identified ensuring a statistically precise estimation of kinetic parameters.
| Type: | Article |
|---|---|
| Title: | Automated kinetic model identification via cloud services using model-based design of experiments |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d4re00047a |
| Publisher version: | http://dx.doi.org/10.1039/d4re00047a |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence, https://creativecommons.org/licenses/by/3.0/. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS 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 |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10190137 |
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