Imperial College London

Prof Claire S. Adjiman FREng

Faculty of EngineeringDepartment of Chemical Engineering

Professor of Chemical Engineering



+44 (0)20 7594 6638c.adjiman Website




Ms Sevgi Thompson +44 (0)20 7594 1478




608Roderic Hill BuildingSouth Kensington Campus






BibTex format

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 = {},
year = {2018}

RIS format (EndNote, RefMan)

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 -
ER -