Issue 5, 2017

Tuning reaction products by constrained optimisation

Abstract

We describe an effective means of defining optimisation criteria for self-optimising reactors, applicable to situations where a compromise is sought between several competing objectives. The problem is framed as a constrained optimisation, in which a lead property is optimised subject to constraints on the values that other properties may assume. Compared to conventional methods (using weighted-sum- and weighted-product-based merit functions), the approach described here is more intuitive, easier to implement, and yields an optimised solution that more faithfully reflects user preferences. The method is applied here to the synthesis of o-xylenyl adducts of Buckminsterfullerene, using a cascadic reaction of the form X0 → X1 → X2 → … XN. Specifically, we selectively target the formation of the (technologically useful) first- and second-order adducts X1 and X2, while at the same time suppressing the formation of unwanted higher-order products. More generally, the approach is applicable to any chemical optimisation involving a trade-off between competing criteria. To assist with implementation we provide a self-contained software package for carrying out constrained optimisation, together with detailed tutorial-style instructions.

Graphical abstract: Tuning reaction products by constrained optimisation

Supplementary files

Article information

Article type
Paper
Submitted
09 Aug 2017
Accepted
04 Sep 2017
First published
20 Sep 2017
This article is Open Access
Creative Commons BY license

React. Chem. Eng., 2017,2, 785-798

Tuning reaction products by constrained optimisation

B. E. Walker, J. H. Bannock, A. M. Nightingale and J. C. deMello, React. Chem. Eng., 2017, 2, 785 DOI: 10.1039/C7RE00123A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements