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Issue 3, 2018
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Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform

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Abstract

A mixed-integer nonlinear program (MINLP) algorithm to optimize catalyst turnover number (TON) and product yield by simultaneously modulating discrete variables—catalyst types—and continuous variables—temperature, residence time, and catalyst loading—was implemented and validated. Several simulated case studies, with and without random measurement error, demonstrate the algorithm's robustness in finding optimal conditions in the presence of side reactions and other complicating nonlinearities. This algorithm was applied to the real-time optimization of a Suzuki–Miyaura cross-coupling reaction in an automated microfluidic reaction platform comprising a liquid handler, an oscillatory flow reactor, and an online LC/MS. The algorithm, based on a combination of branch and bound and adaptive response surface methods, identified experimental conditions that maximize TON subject to a yield constraint from a pool of eight catalyst candidates in just 60 experiments, considerably fewer than a previous version of the algorithm.

Graphical abstract: Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform

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Publication details

The article was received on 26 Feb 2018, accepted on 11 Apr 2018 and first published on 11 Apr 2018


Article type: Paper
DOI: 10.1039/C8RE00032H
Citation: React. Chem. Eng., 2018,3, 301-311
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    Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform

    L. M. Baumgartner, C. W. Coley, B. J. Reizman, K. W. Gao and K. F. Jensen, React. Chem. Eng., 2018, 3, 301
    DOI: 10.1039/C8RE00032H

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