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Understanding the physical absorption of CO2 in ionic liquids using the COSMO-RS method / José Palomar in Industrial & engineering chemistry research, Vol. 50 N° 6 (Mars 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 6 (Mars 2011) . - pp. 3452–3463 Titre : Understanding the physical absorption of CO2 in ionic liquids using the COSMO-RS method Type de document : texte imprimé Auteurs : José Palomar, Auteur ; Maria Gonzalez-Miquel, Auteur ; Alicia Polo, Auteur Année de publication : 2011 Article en page(s) : pp. 3452–3463 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Physical  absorption  CO2  Ionic  liquids Résumé : The quantum chemical Conductor-like Screening Model for Real Solvents (COSMO-RS) method was evaluated as a theoretical framework to computationally investigate the application of room temperature ionic liquids (ILs) in absorptive technologies for capturing CO2 from power plant emissions to efficiently reduce both experimental efforts and time consumption. First, different molecular models to simulate ILs and computational methods in geometry calculations were investigated to optimize the COSMO-RS capability to predict Henry’s Law coefficients using a demanding solubility sample test with 35 gaseous solute-IL systems and 20 CO2−IL systems. The simulation results were in good agreement with experimental data, indicating that using an ion-pair molecular model optimized in a gas-phase environment allows a finer COSMO-RS description of the IL structure influence on the CO2 and other solutes solubilities. Moreover, the COSMO-RS methodology was used for the first time to achieve a deeper insight into the behavior of the solubility of CO2 in ILs from a molecular point of view. For this purpose, further analyses of the energetic intermolecular interactions between CO2 and ILs were performed by COSMO-RS, revealing that the van der Waals forces associated with the solute in the liquid phase determine the absorption capacity of CO2 in ILs, which is measured in terms of Henry’s Law coefficients. These findings were finally driven by a rational screening over 170 ILs with COSMO-RS to design new ILs that enhance CO2 capture by physical absorption. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101572m [article] Understanding the physical absorption of CO2 in ionic liquids using the COSMO-RS method [texte imprimé] / José Palomar, Auteur ; Maria Gonzalez-Miquel, Auteur ; Alicia Polo, Auteur . - 2011 . - pp. 3452–3463. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 6 (Mars 2011) . - pp. 3452–3463 Mots-clés : Physical  absorption  CO2  Ionic  liquids Résumé : The quantum chemical Conductor-like Screening Model for Real Solvents (COSMO-RS) method was evaluated as a theoretical framework to computationally investigate the application of room temperature ionic liquids (ILs) in absorptive technologies for capturing CO2 from power plant emissions to efficiently reduce both experimental efforts and time consumption. First, different molecular models to simulate ILs and computational methods in geometry calculations were investigated to optimize the COSMO-RS capability to predict Henry’s Law coefficients using a demanding solubility sample test with 35 gaseous solute-IL systems and 20 CO2−IL systems. The simulation results were in good agreement with experimental data, indicating that using an ion-pair molecular model optimized in a gas-phase environment allows a finer COSMO-RS description of the IL structure influence on the CO2 and other solutes solubilities. Moreover, the COSMO-RS methodology was used for the first time to achieve a deeper insight into the behavior of the solubility of CO2 in ILs from a molecular point of view. For this purpose, further analyses of the energetic intermolecular interactions between CO2 and ILs were performed by COSMO-RS, revealing that the van der Waals forces associated with the solute in the liquid phase determine the absorption capacity of CO2 in ILs, which is measured in terms of Henry’s Law coefficients. These findings were finally driven by a rational screening over 170 ILs with COSMO-RS to design new ILs that enhance CO2 capture by physical absorption. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101572m