Hone, C, Holmes, N orcid.org/0000-0002-3846-6493, Akien, G et al. (2 more authors) (2017) Rapid multistep kinetic model generation from transient flow data. Reaction Chemistry and Engineering, 2 (2). pp. 103-108. ISSN 2058-9883
Abstract
Today, the generation of kinetic models is still seen as a resource intensive and specialised activity. We report an efficient method of generating reaction profiles from transient flows using a state-ofthe-art continuous-flow platform. Experimental data for multistep aromatic nucleophilic substitution reactions are collected from an automated linear gradient flow ramp with online HPLC at the reactor outlet. Using this approach, we generated 16 profiles, at 3 different inlet concentrations and 4 temperatures, in less than 3 hours run time. The kinetic parameters, 4 rate constants and 4 activation energies were fitted with less than 4% uncertainty. We derived an expression for the error in the observed rate constants due to dispersion and showed that such error is 5% or lower. The large range of operational conditions prevented the need to isolate individual reaction steps. Our approach enables early identification of the sensitivity of product quality to parameter changes and early use of unit operation models to identify optimal processequipment combinations in silico, greatly reducing scale up risks.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2016, Author(s). This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
Keywords: | Flow Chemistry; Continuous Processing; Kinetics; Reaction Engineering |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemical & Process Engineering (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) |
Funding Information: | Funder Grant number Royal Academy of Engineering ISS1516/8/32 EPSRC (Engineering and Physical Sciences Research Council) EP/K004840/1 EPSRC (Engineering and Physical Sciences Research Council) EP/K004840/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 04 Oct 2016 08:50 |
Last Modified: | 23 Jun 2023 22:14 |
Published Version: | http://dx.doi.org/10.1039/c6re00109b |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/c6re00109b |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:105509 |