Prediction of ionic liquids phase equilibrium with the COSMO-RS model

Michał Wlazło , Efthimia I. Alevizou , Epaminondas C. Voutsas , Urszula Domańska-Żelazna


Unlimited number of permutations with respect to cation and anion combinations of ionic liquids as well as large number of existed azeotropic mixtures cause experimentally impossibility to screen all of possible systems of these compounds. Therefore, predictive models have been developed as COnductor-like Screening MOdel for Real Solvents (COSMO-RS) – an a priori predictive method independent of experimental data, which only requires the information is the molecular structure of the compounds. In this work, COSMO-RS model has been used in prediction of activity coefficients at infinite dilution of about 60 different organic solutes and water in 12 ionic liquids as well as ternary liquid–liquid equilibrium in 13 systems: (ionic liquid + methanol + heptane), (ionic liquid + thiophene + heptane) and (ionic liquid + benzothiophene + heptane). The model predictions are compared with experimental data (obtained in previously in our laboratory) in order to evaluate the accuracy of COSMO-RS model in phase equilibrium prediction of this kind of systems.
Author Michał Wlazło ZChF
Michał Wlazło,,
- Department Of Physical Chemistry
, Efthimia I. Alevizou
Efthimia I. Alevizou,,
, Epaminondas C. Voutsas
Epaminondas C. Voutsas,,
, Urszula Domańska-Żelazna ZChF
Urszula Domańska-Żelazna,,
- Department Of Physical Chemistry
Journal seriesFluid Phase Equilibria, ISSN 0378-3812
Issue year2016
Nosp. issue
Publication size in sheets0.75
Keywords in EnglishCOSMO-RS; Ionic liquids; Activity coefficient at infinite dilution; Ternary liquid–liquid equilibrium
Languageen angielski
1-s2.0-S0378381215301023-main.pdf 5.61 MB
Score (nominal)30
ScoreMinisterial score = 30.0, 28-11-2017, ArticleFromJournal
Ministerial score (2013-2016) = 30.0, 28-11-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 2.473 (2) - 2016=2.499 (5)
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