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COSMO-RS studies / Maria Gonzalez - Miquel in Industrial & engineering chemistry research, Vol. 51 N° 49 (Décembre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 49 (Décembre 2012) . - pp. 16066–16073 Titre : COSMO-RS studies : Structure–property relationships for CO2 capture by reversible ionic liquids Type de document : texte imprimé Auteurs : Maria Gonzalez - Miquel, Auteur ; Manish Talreja, Auteur ; Amy L. Ethier, Auteur Année de publication : 2013 Article en page(s) : pp. 16066–16073 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Ionic  liquids Résumé : The quantum-chemical approach COSMO-RS was used to develop structure–property relationships of reversible ionic-liquid (RevIL) solvents for CO2 capture. Trends predicted for the thermodynamic properties of the RevILs using COSMO-RS, such as CO2 solubility, solvent regeneration enthalpy, and solvent reversal temperature, were verified by experimental data. This method was applied to a range of structures, including silylamines with varying alkyl chain lengths attached to the silicon and amine functionality, silylamines with fluorinated alkyl chains, sterically hindered silylamines and carbon-based analogues. The energetics of CO2 capture and release and the CO2 capture capacities are compared to those of the conventional capture solvent monoethanolamine. The results of this study suggest that the simple COSMO-RS computational approaches reported herein can act as a guide for designing new RevILs. COSMO-RS allows for the determination of the relative thermodynamic properties of CO2 in these and related systems. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie302449c [article] COSMO-RS studies : Structure–property relationships for CO2 capture by reversible ionic liquids [texte imprimé] / Maria Gonzalez - Miquel, Auteur ; Manish Talreja, Auteur ; Amy L. Ethier, Auteur . - 2013 . - pp. 16066–16073. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 49 (Décembre 2012) . - pp. 16066–16073 Mots-clés : Ionic  liquids Résumé : The quantum-chemical approach COSMO-RS was used to develop structure–property relationships of reversible ionic-liquid (RevIL) solvents for CO2 capture. Trends predicted for the thermodynamic properties of the RevILs using COSMO-RS, such as CO2 solubility, solvent regeneration enthalpy, and solvent reversal temperature, were verified by experimental data. This method was applied to a range of structures, including silylamines with varying alkyl chain lengths attached to the silicon and amine functionality, silylamines with fluorinated alkyl chains, sterically hindered silylamines and carbon-based analogues. The energetics of CO2 capture and release and the CO2 capture capacities are compared to those of the conventional capture solvent monoethanolamine. The results of this study suggest that the simple COSMO-RS computational approaches reported herein can act as a guide for designing new RevILs. COSMO-RS allows for the determination of the relative thermodynamic properties of CO2 in these and related systems. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie302449c