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Issue 3, 2019
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Continuous flow synthesis of a pharmaceutical intermediate: a computational fluid dynamics approach

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Abstract

Continuous flow chemistry has the potential to greatly improve efficiency in the synthesis of active pharmaceutical ingredients (APIs); however, the optimization of these processes can be complicated by a large number of variables affecting reaction success. In this work, a screening design of experiments was used to compare computational fluid dynamics (CFD) simulations with experimental results. CFD simulations and experimental results both identified the reactor residence time and reactor temperature as the most significant factors affecting product yield for this reaction within the studied design space. A point-to-point comparison of the results showed absolute differences in product yield as low as 2.4% yield at low residence times and up to 19.1% yield at high residence times with strong correlation between predicted and experimental percent yields. CFD was found to underestimate the product yields at low residence times and overestimate at higher residence times. The correlation in predicted product yield and the agreement in identifying significant factors in reaction performance reveals the utility of CFD as a valuable tool in the design of continuous flow tube reactors with significantly reduced experimentation.

Graphical abstract: Continuous flow synthesis of a pharmaceutical intermediate: a computational fluid dynamics approach

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Publication details

The article was received on 09 Oct 2018, accepted on 14 Jan 2019 and first published on 30 Jan 2019


Article type: Paper
DOI: 10.1039/C8RE00252E
Citation: React. Chem. Eng., 2019,4, 634-642
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    Continuous flow synthesis of a pharmaceutical intermediate: a computational fluid dynamics approach

    C. T. Armstrong, C. Q. Pritchard, D. W. Cook, M. Ibrahim, B. K. Desai, P. J. Whitham, B. J. Marquardt, Y. Chen, J. T. Zoueu, M. J. Bortner and T. D. Roper, React. Chem. Eng., 2019, 4, 634
    DOI: 10.1039/C8RE00252E

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