resumo
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.
palavras-chave
PLUS WATER-SYSTEMS; THERMODYNAMIC PROPERTIES; ACTIVITY-COEFFICIENTS; AQUEOUS-SOLUTIONS; HEAT-CAPACITIES; ERAS-MODEL; PREDICTION; TETRAFLUOROBORATE; EQUILIBRIA; ALCOHOLS
categoria
Engineering
autores
Kurnia, KA; Coutinho, JAP
nossos autores
Kiki Adi Kurnia
Bolseiro de pós-DoutoramentoGrupos
G4 - Materiais Renováveis e Economia Circular
G6 - Materiais Virtuais e Inteligência Artificial
Projectos
agradecimentos
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.