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 = {Jonuzaj, S and Gupta, A and Adjiman, CSJ},
doi = {10.1016/j.compchemeng.2018.01.016},
journal = {Computers and Chemical Engineering},
pages = {401--421},
title = {The design of optimal mixtures from atom groups using Generalized Disjunctive Programming},
url = {},
volume = {116},
year = {2018}

RIS format (EndNote, RefMan)

AB - A comprehensive computer-aided mixture/blend design methodology for formulating a gen-eral mixture design problem where the number, identity and composition of mixture constituentsare optimized simultaneously is presented in this work. Within this approach, Generalized Dis-junctive Programming (GDP) is employed to model the discrete decisions (number and identitiesof mixture ingredients) in the problems. The identities of the components are determined bydesigning molecules from UNIFAC groups. The sequential design of pure compounds and blends,and the arbitrary pre-selection of possible mixture ingredients can thus be avoided, making itpossible to consider large design spaces with a broad variety of molecules and mixtures. Theproposed methodology is first applied to the design of solvents and solvent mixtures for max-imising the solubility of ibuprofen, often sought in crystallization processes; next, antisolventsand antisolvent mixtures are generated for minimising the solubility of the drug in drowning outcrystallization; and finally, solvent and solvent mixtures are designed for liquid-liquid extraction.The GDP problems are converted into mixed-integer form using the big-M approach. Integercuts are included in the general models leading to lists of optimal solutions which often containa combination of pure and mixed solvents.
AU - Jonuzaj,S
AU - Gupta,A
AU - Adjiman,CSJ
DO - 10.1016/j.compchemeng.2018.01.016
EP - 421
PY - 2018///
SN - 1873-4375
SP - 401
TI - The design of optimal mixtures from atom groups using Generalized Disjunctive Programming
T2 - Computers and Chemical Engineering
UR -
UR -
VL - 116
ER -