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 = {Di, Lecce S and Galindo, A and Khalit, SH and Adjiman, C and Jackson, G and Lazarou, G and McQueen, L},
doi = {10.1039/c9ra07057e},
journal = {RSC Advances: an international journal to further the chemical sciences},
pages = {38017--38031},
title = {Modelling and prediction of the thermophysical properties of aqueous mixtures of Choline Geranate and Geranic acid (CAGE) using SAFT-g Mie},
url = {},
volume = {9},
year = {2019}

RIS format (EndNote, RefMan)

AB - Deep eutectic solvents and room temperature ionic liquids are increasingly recognised as appro-priate materials for use as active pharmaceutical ingredients and formulation additives. Aque-ous mixtures of choline and geranate (CAGE), in particular, have been shown to offer promisingbiomedical properties but the understanding of the thermophysical behaviour of these mixturesremains limited. Here, we develop interaction potentials for use in the SAFT–γgroup–contributionapproach, to study the thermodynamic properties and phase behaviour of aqueous mixtures ofcholine geranate and geranic acid. The determination of the interaction parameters betweenchemical functional groups is carried out in a successive fashion, characterising each group basedon those previously developed. The parameters of the groups relevant to geranic acid are esti-mated using experimental phase–equilibrium data such as vapour pressure and saturated–liquiddensity of simple pure components (n–alkenes, branched alkenes and carboxylic acids) and thephase equilibrium data of mixtures (aqueous solutions of branched alkenes and of carboxylicacids). Geranate is represented by further incorporating the anionic carboxylate group, COO−,which is characterised using aqueous solution data of sodium carboxylate salts, assuming fulldissociation of the salt in water. Choline is described by incorporating the cationic quaternaryammonium group, N+, using data on choline choride solutions. The osmotic pressure of aque-ous mixtures of CAGE at several concentrations is predicted and compared to experimental dataobtained as part of our work to assess the accuracy of the modelling platform. The SAFT–γMieapproach is shown to be predictive, providing a good description of the measured data for a widerange of mixtures and properties. Furthermore, the new group interaction parameters neededto represent CAGE extend the set of functional group
AU - Di,Lecce S
AU - Galindo,A
AU - Khalit,SH
AU - Adjiman,C
AU - Jackson,G
AU - Lazarou,G
AU - McQueen,L
DO - 10.1039/c9ra07057e
EP - 38031
PY - 2019///
SN - 2046-2069
SP - 38017
TI - Modelling and prediction of the thermophysical properties of aqueous mixtures of Choline Geranate and Geranic acid (CAGE) using SAFT-g Mie
T2 - RSC Advances: an international journal to further the chemical sciences
UR -
UR -
VL - 9
ER -