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An overview of mutual solubility of ionic liquids and water predicted by COSMO - RS / Teng Zhou in Industrial & engineering chemistry research, Vol. 51 N° 17 (Mai 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 17 (Mai 2012) . - pp. 6256-6264 Titre : An overview of mutual solubility of ionic liquids and water predicted by COSMO - RS Type de document : texte imprimé Auteurs : Teng Zhou, Auteur ; Long Chen, Auteur ; Yinmei Ye, Auteur Année de publication : 2012 Article en page(s) : pp. 6256-6264 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Ionic  liquid  Solubility Résumé : To properly screen and use ionic liquids (ILs) as environmental-friendly solvents in chemical reactors and separation processes, the knowledge of their solubilities with water is essential. In the present work, mutual solubilities of 1500 ILs (50 cations, 30 anions) with water at 298.15 K were predicted by using the conductor-like screening model for real solvents (COSMO-RS) as a thermodynamic model. On the basis of the COSMO-RS calculations, the influence of the types of anion and cation, side chain modifications and substituent groups on the mutual solubility with water was extensively analyzed. The data obtained can be used for the prescreening of ILs as solvent candidates. Moreover, to understand the intrinsic solubility behavior in detail, different types of molecular interactions between ILs and water in solution were compared on the basis of the determination of multiple water-IL interaction energies from COSMO-RS computation. The results confirm that hydrogen bonding interactions between anions and water molecules have the dominant influence on the solubility. Finally, for the purpose of fast solubility estimation and solvent selection, COSMO-RS derived molecular descriptors which indicate the strength of anionic HB acceptors were calculated for typical anions and anion families. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25862985 [article] An overview of mutual solubility of ionic liquids and water predicted by COSMO - RS [texte imprimé] / Teng Zhou, Auteur ; Long Chen, Auteur ; Yinmei Ye, Auteur . - 2012 . - pp. 6256-6264. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 17 (Mai 2012) . - pp. 6256-6264 Mots-clés : Ionic  liquid  Solubility Résumé : To properly screen and use ionic liquids (ILs) as environmental-friendly solvents in chemical reactors and separation processes, the knowledge of their solubilities with water is essential. In the present work, mutual solubilities of 1500 ILs (50 cations, 30 anions) with water at 298.15 K were predicted by using the conductor-like screening model for real solvents (COSMO-RS) as a thermodynamic model. On the basis of the COSMO-RS calculations, the influence of the types of anion and cation, side chain modifications and substituent groups on the mutual solubility with water was extensively analyzed. The data obtained can be used for the prescreening of ILs as solvent candidates. Moreover, to understand the intrinsic solubility behavior in detail, different types of molecular interactions between ILs and water in solution were compared on the basis of the determination of multiple water-IL interaction energies from COSMO-RS computation. The results confirm that hydrogen bonding interactions between anions and water molecules have the dominant influence on the solubility. Finally, for the purpose of fast solubility estimation and solvent selection, COSMO-RS derived molecular descriptors which indicate the strength of anionic HB acceptors were calculated for typical anions and anion families. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25862985

Deep separation of benzene from cyclohexane by liquid extraction using ionic liquids as the solvent / Teng Zhou in Industrial & engineering chemistry research, Vol. 51 N° 15 (Avril 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 15 (Avril 2012) . - pp. 5559-5564 Titre : Deep separation of benzene from cyclohexane by liquid extraction using ionic liquids as the solvent Type de document : texte imprimé Auteurs : Teng Zhou, Auteur ; Ziyun Wang, Auteur ; Yinmei Ye, Auteur Année de publication : 2012 Article en page(s) : pp. 5559-5564 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Ionic  liquid Résumé : Separation of benzene and cyclohexane is one of the most important and difficult processes in the petrochemical industry, especially for low benzene concentration. In this work, three ionic liquids (ILs), [Bmim][BF4], [Bpy][BF4], and [Bmim][SCN], were investigated as the solvent in the extraction of benzene from cyclohexane. The corresponding ternary liquid-liquid equilibria (LLE) were experimentally determined at T = 298.15 K and atmospheric pressure. The LLE data were correlated with the nonrandom two-liquid model, and the parameters were fitted. The separation capabilities of the ILs were evaluated in terms of the benzene distribution coefficient and solvent selectivity. The effect of the IL structure on the separation was explained based on a well-founded physical model, COSMO-RS. Finally, the extraction processes were defined, and the operation parameters were analyzed. It shows that the ILs studied are suitable solvents for the extractive separation of benzene and cyclohexane, and their separation efficiency can be generally ranked as [Bmim][BF4] > [Bpy][BF4] > [Bmim][SCN]. The extraction process for a feed with 15 mol % benzene was optimized. High product purity (cyclohexane 0.997) and high recovery efficiency (cyclohexane 96.9% and benzene 98.1%) can be reached. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25815835 [article] Deep separation of benzene from cyclohexane by liquid extraction using ionic liquids as the solvent [texte imprimé] / Teng Zhou, Auteur ; Ziyun Wang, Auteur ; Yinmei Ye, Auteur . - 2012 . - pp. 5559-5564. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 15 (Avril 2012) . - pp. 5559-5564 Mots-clés : Ionic  liquid Résumé : Separation of benzene and cyclohexane is one of the most important and difficult processes in the petrochemical industry, especially for low benzene concentration. In this work, three ionic liquids (ILs), [Bmim][BF4], [Bpy][BF4], and [Bmim][SCN], were investigated as the solvent in the extraction of benzene from cyclohexane. The corresponding ternary liquid-liquid equilibria (LLE) were experimentally determined at T = 298.15 K and atmospheric pressure. The LLE data were correlated with the nonrandom two-liquid model, and the parameters were fitted. The separation capabilities of the ILs were evaluated in terms of the benzene distribution coefficient and solvent selectivity. The effect of the IL structure on the separation was explained based on a well-founded physical model, COSMO-RS. Finally, the extraction processes were defined, and the operation parameters were analyzed. It shows that the ILs studied are suitable solvents for the extractive separation of benzene and cyclohexane, and their separation efficiency can be generally ranked as [Bmim][BF4] > [Bpy][BF4] > [Bmim][SCN]. The extraction process for a feed with 15 mol % benzene was optimized. High product purity (cyclohexane 0.997) and high recovery efficiency (cyclohexane 96.9% and benzene 98.1%) can be reached. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25815835