Mixture design using derivative-free optimization in the space of individual component properties

In this work, we propose a new methodology for mixture design. By projecting the problem on the space of individual component properties, the methodology exploits a natural problem decomposition and capitalizes on fast methods for pure compound design and mixture fraction design. We demonstrate the...

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Bibliographic Details
Published in:AIChE journal 2016-05, Vol.62 (5), p.1514-1530
Main Authors: Austin, Nick D., Samudra, Apurva P., Sahinidis, Nikolaos V., Trahan, Daniel W.
Format: Article
Language:English
Subjects:
Chemical engineering
Chemical engineers
derivative-free optimization
Design engineering
Design optimization
Ibuprofen
Methodology
mixture design
molecular design
Molecular structure
Nonsteroidal anti-inflammatory drugs
Optimization
Pharmacology
Purification
solvents
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Summary:In this work, we propose a new methodology for mixture design. By projecting the problem on the space of individual component properties, the methodology exploits a natural problem decomposition and capitalizes on fast methods for pure compound design and mixture fraction design. We demonstrate the proposed methodology through application to two illustrative examples and then to two problems from the mixture design literature concerning the purification of ibuprofen. In all cases, the proposed approach finds optimal solutions while exploring a small number of feasible molecular structures. © 2016 American Institute of Chemical Engineers AIChE J, 62: 1514–1530, 2016
ISSN:0001-1541
1547-5905
DOI:10.1002/aic.15142