Imperial College London

ProfessorAlanArmstrong

Faculty of Natural SciencesDepartment of Chemistry

Professor of Organic Synthesis
 
 
 
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Contact

 

+44 (0)20 7594 5876a.armstrong

 
 
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Location

 

501EMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@inbook{Grant:2018:10.1016/B978-0-444-64241-7.50401-8,
author = {Grant, E and Pan, Y and Richardson, J and Martinelli, JR and Armstrong, A and Galindo, A and Adjiman, CS},
booktitle = {Computer Aided Chemical Engineering},
doi = {10.1016/B978-0-444-64241-7.50401-8},
pages = {2437--2442},
title = {Multi-Objective Computer-Aided Solvent Design for Selectivity and Rate in Reactions},
url = {http://dx.doi.org/10.1016/B978-0-444-64241-7.50401-8},
year = {2018}
}

RIS format (EndNote, RefMan)

TY  - CHAP
AB - © 2018 Elsevier B.V. A hybrid empirical computer-aided methodology to design the solvent for a reaction, incorporating both selectivity and rate, is presented. A small initial set of diverse solvents is used, for which experimental, in situ kinetic data are obtained. A surrogate model is utilized to correlate the reaction kinetics with solvent properties and a computer-aided molecular design (CAMD) multi-objective optimization problem is then formulated to identify solvents with improved performance compared with the initial solvent set. This methodology is applied to an SNAr reaction of 2,4-difluoroacetophenone with pyrrolidine, which demonstrates an interesting effect of solvent on both the selectivity of the ortho-:para-substitution ratio and the overall rate of the reaction. A set of Pareto optimal solutions is identified, highlighting the trade-off between reaction rate and selectivity.
AU - Grant,E
AU - Pan,Y
AU - Richardson,J
AU - Martinelli,JR
AU - Armstrong,A
AU - Galindo,A
AU - Adjiman,CS
DO - 10.1016/B978-0-444-64241-7.50401-8
EP - 2442
PY - 2018///
SP - 2437
TI - Multi-Objective Computer-Aided Solvent Design for Selectivity and Rate in Reactions
T1 - Computer Aided Chemical Engineering
UR - http://dx.doi.org/10.1016/B978-0-444-64241-7.50401-8
ER -