CO2/N2 selectivity prediction in supported ionic liquid membranes (SILMs) by COSMO-RS / Maria Gonzalez-Miquel in Industrial & engineering chemistry research, Vol. 50 N° 9 (Mai 2011)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 50 N° 9 (Mai 2011) . - pp. 5739–5748 Titre : CO2/N2 selectivity prediction in supported ionic liquid membranes (SILMs) by COSMO-RS Type de document : texte imprimé Auteurs : Maria Gonzalez-Miquel, Auteur ; José Palomar, Auteur ; Salama Omar, Auteur Année de publication : 2011 Article en page(s) : pp. 5739–5748 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Liquid membranes Ionic Résumé : The quantum chemical COSMO-RS method was applied to describe supported ionic liquid membranes (SILMs) with an enhanced capacity of selective separation of CO2 from N2, in order to contribute to the design of CO2 postcombustion capture technologies based on ionic liquid (IL) solvents. First, the predictive capability of the COSMO-RS method was evaluated through a comparison with a wide range of selectivity experimental data, and a further optimization based on the Henry’s Law constant of each solute in ILs was developed to improve the prediction of CO2/N2 selectivity in SILMs. Afterward, the optimized COSMO-RS approach was applied to design suitable SILM systems for CO2/N2 separation by driving a computational screening of 224 ILs, with results illustrating the capability of [SCN−]-based ILs to enhance the selective separation of CO2 from N2. Finally, to better understand SILM behavior in CO2 separation, the CO2/N2 selectivity differences among ILs were successfully related to the excess enthalpy of CO2−IL and N2−IL mixtures in solution predicted by COSMO-RS. In addition, the intermolecular interactions (electrostatic, hydrogen bonding, and van der Waals) between CO2−IL and N2−IL systems in the liquid phase, quantified by COSMO-RS, were analyzed in order to contribute to the rational selection of SILMs with positive characteristics for CO2/N2 selective separation. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie102450x [article] CO2/N2 selectivity prediction in supported ionic liquid membranes (SILMs) by COSMO-RS [texte imprimé] / Maria Gonzalez-Miquel, Auteur ; José Palomar, Auteur ; Salama Omar, Auteur . - 2011 . - pp. 5739–5748. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 9 (Mai 2011) . - pp. 5739–5748 Mots-clés : Liquid membranes Ionic Résumé : The quantum chemical COSMO-RS method was applied to describe supported ionic liquid membranes (SILMs) with an enhanced capacity of selective separation of CO2 from N2, in order to contribute to the design of CO2 postcombustion capture technologies based on ionic liquid (IL) solvents. First, the predictive capability of the COSMO-RS method was evaluated through a comparison with a wide range of selectivity experimental data, and a further optimization based on the Henry’s Law constant of each solute in ILs was developed to improve the prediction of CO2/N2 selectivity in SILMs. Afterward, the optimized COSMO-RS approach was applied to design suitable SILM systems for CO2/N2 separation by driving a computational screening of 224 ILs, with results illustrating the capability of [SCN−]-based ILs to enhance the selective separation of CO2 from N2. Finally, to better understand SILM behavior in CO2 separation, the CO2/N2 selectivity differences among ILs were successfully related to the excess enthalpy of CO2−IL and N2−IL mixtures in solution predicted by COSMO-RS. In addition, the intermolecular interactions (electrostatic, hydrogen bonding, and van der Waals) between CO2−IL and N2−IL systems in the liquid phase, quantified by COSMO-RS, were analyzed in order to contribute to the rational selection of SILMs with positive characteristics for CO2/N2 selective separation. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie102450x

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

Public ISBD [article]  inIndustrial & 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

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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]  inIndustrial & 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

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