Predicting enthalpies of vaporization of aprotic ionic liquids with COSMO-RS
authors Schroder, B; Coutinho, JAP
nationality International
journal FLUID PHASE EQUILIBRIA
author keywords Aprotic ionic liquids; Enthalpies of vaporization; COSMO-RS; Hildebrand solubility parameter
keywords AB-INITIO CALCULATIONS; VAPOR-PRESSURE; SOLUBILITY PARAMETERS; MOLECULAR-DYNAMICS; COHESIVE ENERGY; PHASE; PROPERTY; SIMULATIONS; DEPENDENCE; STABILITY
abstract Enthalpies of vaporization of a large set of ionic liquids were predicted using the COSMO-RS ion-pair approach, at T= 298.15 K. Comparison with currently available experimental data of different methodological origin suggests +/- 10 ki mol(-1) as a preliminary realistic expectation range for the accuracy of COSMO-RS results. The obtained results were further used to derive the Hildebrand solubility parameters of the studied ionic liquids. While energetic subtleties due to different interaction modes in given ionic combinations are reflected in the respective enthalpies of vaporizations and are described by COSMO-RS, the presented COSMO-RS results additionally support a phenomenological data differentiation on a descriptive molecular level. (C) 2014 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0378-3812
year published 2014
volume 370
beginning page 24
ending page 33
digital object identifier (doi) 10.1016/j.fluid.2014.02.026
web of science category Thermodynamics; Chemistry, Physical; Engineering, Chemical
subject category Thermodynamics; Chemistry; Engineering
unique article identifier WOS:000335705000005
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