Evaluation of COSMO-RS for the prediction of LLE and VLE of water and ionic liquids binary systems
authors Freire, MG; Ventura, SPM; Santos, LMNBF; Marrucho, IM; Coutinho, JAP
nationality International
journal FLUID PHASE EQUILIBRIA
author keywords ionic liquids; water; LLE; VLE; COSMO-RS
keywords TETRAFLUOROBORATE PLUS WATER; PHASE-BEHAVIOR; THERMODYNAMIC PROPERTIES; ACTIVITY-COEFFICIENTS; ORGANIC-SOLVENTS; VAPOR-PRESSURES; MUTUAL SOLUBILITIES; AQUEOUS-SOLUTIONS; CHLORIDE PLUS; ETHANOL PLUS
abstract Ionic liquids (ILs) have achieved special and dedicated attention from the scientific community in recent years and a large number of studies involving different features of properties and applications of ILs have been presented. The complete understanding of the phase behaviour of lLs with water is an important issue yet there are few experimental data on their phase equilibria. In this work the predictive capability of COSMO-RS, a predictive model based on unimolecular quantum chemistry calculations, was evaluated for the description of the liquid-liquid equilibria (LLE) and the vapour-liquid equilibria (VLE) of diverse binary mixtures of water and lLs. The effect of the ions conformers on the quality of the predictions was assessed and the quantum chemical COSMO calculation at the BP/TZVP level derived from the lowest energy conformations was adopted. While the LLE predictions degrade with increasing the hydrophilic IL anion character, in general a good qualitative agreement between the model predictions and experimental VLE and LLE data was obtained. COSMO-RS showed to be very helpful as an a prior! predictive method in order to find suitable candidates for a certain task or specific applications before extensive experimental measurements. (C) 2008 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0378-3812
year published 2008
volume 268
issue 1-2
beginning page 74
ending page 84
digital object identifier (doi) 10.1016/j.fluid.2008.04.009
web of science category Thermodynamics; Chemistry, Physical; Engineering, Chemical
subject category Thermodynamics; Chemistry; Engineering
unique article identifier WOS:000257531800011
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