resumo
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.
palavras-chave
AB-INITIO CALCULATIONS; VAPOR-PRESSURE; SOLUBILITY PARAMETERS; MOLECULAR-DYNAMICS; COHESIVE ENERGY; PHASE; PROPERTY; SIMULATIONS; DEPENDENCE; STABILITY
categoria
Thermodynamics; Chemistry; Engineering
autores
Schroder, B; Coutinho, JAP
nossos autores
Bernd Schroder
Bolseiro de pós-Doutoramento
João Manuel Costa Araújo Pereira Coutinho
Vice-DiretorProjectos
Centre for Research in Ceramics and Composite Materials - CICECO (LA0011: 2013-2014) (PEst-C/CTM/LA0011/2013)
Terpenes and Terpenoids: Physicochemical Property Data for Fate Predictions of Biogenic Volatile Organic Compounds in the Environment (PTDC/AAC-AMB/121161/2010)
agradecimentos
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.