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Prediction of the phase behavior of Ionic liquid solutions / Li Yang in Industrial & engineering chemistry research, Vol. 49 N° 24 (Décembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 24 (Décembre 2010) . - pp. 12596-12604 Titre : Prediction of the phase behavior of Ionic liquid solutions Type de document : texte imprimé Auteurs : Li Yang, Auteur ; Stanley I. Sandler, Auteur ; Changjun Peng, Auteur Année de publication : 2011 Article en page(s) : pp. 12596-12604 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Ionic  liquid  Prediction Résumé : Here we examine the application of the COSMO-SAC model to phase equilibrium calculations of solutions containing ionic liquids (ILs). As there is uncertainty about the degree of ionization in these liquids, we consider three methods: treating the IL as a neutral molecule, as a separated anion and cation, and essentially as an ion pair. In the first case, the needed quantum mechanics calculation is done for the neutral molecule referred to as COSMO-SAC(molecule), and in the other two cases, the calculations are performed for the separated ions in which the IL is treated as two separate components, COSMO-SAC(ions) or COSMO-SAC(CA), in which the separate cosmo files are combined and the IL is treated as a single-component neutral ion pair. There is generally good agreement between the predicted results and the experimental data using COSMO-SAC(CA) and COSMO-SAC(ions), while for COSMO-SAC(molecule) the results are less satisfactory and the calculations are more difficult because of the problems with geometry optimization and the density functional calculations for the large intact IL molecules. The results show that the COSMO-SAC model can give reasonably good predictions for the vapor—liquid equilibria, liquid—liquid equilibria, and infinite dilution activity coefficients for solutions containing ionic liquids. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=23692015 [article] Prediction of the phase behavior of Ionic liquid solutions [texte imprimé] / Li Yang, Auteur ; Stanley I. Sandler, Auteur ; Changjun Peng, Auteur . - 2011 . - pp. 12596-12604. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 24 (Décembre 2010) . - pp. 12596-12604 Mots-clés : Ionic  liquid  Prediction Résumé : Here we examine the application of the COSMO-SAC model to phase equilibrium calculations of solutions containing ionic liquids (ILs). As there is uncertainty about the degree of ionization in these liquids, we consider three methods: treating the IL as a neutral molecule, as a separated anion and cation, and essentially as an ion pair. In the first case, the needed quantum mechanics calculation is done for the neutral molecule referred to as COSMO-SAC(molecule), and in the other two cases, the calculations are performed for the separated ions in which the IL is treated as two separate components, COSMO-SAC(ions) or COSMO-SAC(CA), in which the separate cosmo files are combined and the IL is treated as a single-component neutral ion pair. There is generally good agreement between the predicted results and the experimental data using COSMO-SAC(CA) and COSMO-SAC(ions), while for COSMO-SAC(molecule) the results are less satisfactory and the calculations are more difficult because of the problems with geometry optimization and the density functional calculations for the large intact IL molecules. The results show that the COSMO-SAC model can give reasonably good predictions for the vapor—liquid equilibria, liquid—liquid equilibria, and infinite dilution activity coefficients for solutions containing ionic liquids. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=23692015