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Extension of the UNIFAC model for ionic liquids / Zhigang Lei in Industrial & engineering chemistry research, Vol. 51 N° 37 (Septembre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 37 (Septembre 2012) . - pp. 12135–12144 Titre : Extension of the UNIFAC model for ionic liquids Type de document : texte imprimé Auteurs : Zhigang Lei, Auteur ; Chengna Dai, Auteur ; Xing Liu, Auteur Année de publication : 2012 Article en page(s) : pp. 12135–12144 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Extension  Ionic  Liquids Résumé : The UNIFAC model has recently become very popular for ionic liquids (ILs) because of its applicability for prediction of thermodynamic properties. This work is a continuation of our studies on the extension of group parameters of the UNIFAC model to systems with ILs. The new IL groups for 33 main groups and 53 subgroups were added into the current UNIFAC parameter matrix. The parameters of group surface area and volume for ILs were obtained by the COSMO calculation, while the group binary interaction parameters, anm and amn, were obtained by means of correlating the activity coefficients of solutes at infinite dilution in ILs at different temperatures exhaustively collected from literature by the end of 2011. The predicted results of UNIFAC model are more accurate than those of the COSMO-RS model so that it can be used for identifying the general relationship between molecular structure of ILs and separation performance for the separation of liquid mixtures with ILs. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie301159v [article] Extension of the UNIFAC model for ionic liquids [texte imprimé] / Zhigang Lei, Auteur ; Chengna Dai, Auteur ; Xing Liu, Auteur . - 2012 . - pp. 12135–12144. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 37 (Septembre 2012) . - pp. 12135–12144 Mots-clés : Extension  Ionic  Liquids Résumé : The UNIFAC model has recently become very popular for ionic liquids (ILs) because of its applicability for prediction of thermodynamic properties. This work is a continuation of our studies on the extension of group parameters of the UNIFAC model to systems with ILs. The new IL groups for 33 main groups and 53 subgroups were added into the current UNIFAC parameter matrix. The parameters of group surface area and volume for ILs were obtained by the COSMO calculation, while the group binary interaction parameters, anm and amn, were obtained by means of correlating the activity coefficients of solutes at infinite dilution in ILs at different temperatures exhaustively collected from literature by the end of 2011. The predicted results of UNIFAC model are more accurate than those of the COSMO-RS model so that it can be used for identifying the general relationship between molecular structure of ILs and separation performance for the separation of liquid mixtures with ILs. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie301159v