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Issue 2, 2017
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Rapid multistep kinetic model generation from transient flow data

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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-of-the-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 process-equipment combinations in silico, greatly reducing scale up risks.

Graphical abstract: Rapid multistep kinetic model generation from transient flow data

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Publication details

The article was received on 26 May 2016, accepted on 23 Sep 2016 and first published on 03 Oct 2016


Article type: Communication
DOI: 10.1039/C6RE00109B
Citation: React. Chem. Eng., 2017,2, 103-108
  • Open access: Creative Commons BY license
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    Rapid multistep kinetic model generation from transient flow data

    C. A. Hone, N. Holmes, G. R. Akien, R. A. Bourne and F. L. Muller, React. Chem. Eng., 2017, 2, 103
    DOI: 10.1039/C6RE00109B

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