abstract
In this work, an overview of the excess enthalpies of binary mixture containing ionic liquid and molecular solvent is reported, taking into account the various structural features of both the ionic liquid and molecular solvent. Subsequently, the capability of the conductor-like screening model for real system (COSMO-RS) to predict the excess enthalpies of the binary system of ionic liquid and molecular solvent was further evaluated. In general, a good agreement between experimental excess enthalpies and COSMO-RS prediction was obtained. In addition, the COSMO-RS was able to depict and screen the type of molecular interaction that governs the excess enthalpies of ionic liquid and molecular solvent. Thus, COSMO-RS proved very useful as an a priori method that could be used as a tool in the selection or design of a suitable ionic liquid candidate for a certain task and application before extensive experimental measurement.
keywords
PLUS WATER-SYSTEMS; THERMODYNAMIC PROPERTIES; ACTIVITY-COEFFICIENTS; AQUEOUS-SOLUTIONS; HEAT-CAPACITIES; ERAS-MODEL; PREDICTION; TETRAFLUOROBORATE; EQUILIBRIA; ALCOHOLS
subject category
Engineering
authors
Kurnia, KA; Coutinho, JAP
our authors
Groups
G4 - Renewable Materials and Circular Economy
G6 - Virtual Materials and Artificial Intelligence
Projects
acknowledgements
This work was financed by national funding from FCT-Fundacao para a Ciencia e a Tecnologia, through the projects PTDC/QUI-QUI/121520/2010 and Pest-C/CTM/LA0011/2013. K.A.K also acknowledges FCT for the postdoctoral grant SFRH/BPD/88101/2012.