Evaluation of COSMO-RS for the prediction of LLE and VLE of alcohols plus ionic liquids
authors Freire, MG; Santos, LMNBF; Marrucho, IM; Coutinho, JAP
nationality International
journal FLUID PHASE EQUILIBRIA
author keywords ionic liquids; alcohols; LLE; VLE; COSMO-RS
keywords PHASE-BEHAVIOR; THERMODYNAMIC PROPERTIES; BINARY-MIXTURES; ACTIVITY-COEFFICIENTS; BIS(TRIFLUOROMETHYLSULFONYL) IMIDE; VAPOR-PRESSURES; CHLORIDE PLUS; N-ALCOHOLS; EQUILIBRIA; SYSTEMS
abstract The huge number of possible combinations of binary mixtures of alcohols and ionic liquids (ILs) make the exhaustive measurement of all these systems impracticable requiring the use of a predictive model for their study. In this work, the predictive capability of COSMO-RS, a model based on unimolecular quantum chemistry calculations, was evaluated for the description of the liquid-liquid equilibria and the vapour-liquid equilibria of binary mixtures of alcohols and several imidazolium and pyridinium-based ILs. The effect of the ions and alcohols conformers on the quality of the predictions was assessed and the quantum chemical COSMO calculation at the BP/TZVP level derived from the lower energy conformations was adopted. Although a degradation in the liquid-liquid equilibria predictions with increasing size length of the alkyl chain of the alcohol or of the ionic liquid and with the short chain alcohol methanol in the vapour-liquid equilibria predictions were observed, in general a reasonable qualitative agreement between the model predictions and experimental data for a large combination of structural variations of both alcohols and ILs was obtained. COSMO-RS can thus be very useful in the scanning of the growing number of known ILs to find suitable candidates, or help designing new ILs, for specific applications before extensive experimental measurements. (c) 2007 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0378-3812
year published 2007
volume 255
issue 2
beginning page 167
ending page 178
digital object identifier (doi) 10.1016/j.fluid.2007.04.020
web of science category Thermodynamics; Chemistry, Physical; Engineering, Chemical
subject category Thermodynamics; Chemistry; Engineering
unique article identifier WOS:000247698200009
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