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

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dc.contributor.authorArmstrong, Cameron T.en
dc.contributor.authorPritchard, Cailean Q.en
dc.contributor.authorCook, Daniel W.en
dc.contributor.authorIbrahim, Mariamen
dc.contributor.authorDesai, Bimbisar K.en
dc.contributor.authorWhitham, Patrick J.en
dc.contributor.authorMarquardt, Brian J.en
dc.contributor.authorChen, Yizhengen
dc.contributor.authorZoueu, Jeremie T.en
dc.contributor.authorBortner, Michael J.en
dc.contributor.authorRoper, Thomas D.en
dc.contributor.departmentChemical Engineeringen
dc.contributor.departmentMacromolecules Innovation Instituteen
dc.date.accessioned2019-08-29T19:32:30Zen
dc.date.available2019-08-29T19:32:30Zen
dc.date.issued2019-03-01en
dc.description.abstractContinuous 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.en
dc.description.notesThe authors acknowledge funding from the Bill and Melinda Gate Foundation ("Medicines For All" initiative) as well as Advanced Research Computing at Virginia Tech at http://www.arc.vt.edu.en
dc.description.sponsorshipBill and Melinda Gate Foundationen
dc.format.mimetypeapplication/pdfen
dc.identifier.doihttps://doi.org/10.1039/c8re00252een
dc.identifier.issn2058-9883en
dc.identifier.issue3en
dc.identifier.urihttp://hdl.handle.net/10919/93312en
dc.identifier.volume4en
dc.language.isoenen
dc.rightsCreative Commons Attribution 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en
dc.titleContinuous flow synthesis of a pharmaceutical intermediate: a computational fluid dynamics approachen
dc.title.serialReaction Chemistry & Engineeringen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten
dc.type.dcmitypeStillImageen

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