Predicting enthalpies of vaporization of aprotic ionic liquids with COSMO-RS

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.

keywords

AB-INITIO CALCULATIONS; VAPOR-PRESSURE; SOLUBILITY PARAMETERS; MOLECULAR-DYNAMICS; COHESIVE ENERGY; PHASE; PROPERTY; SIMULATIONS; DEPENDENCE; STABILITY

subject category

Thermodynamics; Chemistry; Engineering

authors

Schroder, B; Coutinho, JAP

our authors

acknowledgements

Bernd Schroder acknowledges Fundacao para a Ciencia e a Tecnologia (FCT) and the European Social Fund (ESF) under the 3rd Community Support Framework (CSF) for the award of a post-doctoral grant (grant number SFRH/BPD/38637/2007) and the award of research project PTDC/AAC-AMB/121161/2010. On behalf of CICECO, the programme PEst-C/CTM/LA0011/2013 is acknowledged as well.

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