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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]  in Industrial & 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

Development of an a priori ionic liquid design tool. 1. integration of a Novel COSMO-RS molecular descriptor on neural networks / José Palomar in Industrial & engineering chemistry research, Vol. 47 N° 13 (Juillet 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 N° 13 (Juillet 2008) . - p. 4523–4532 Titre : Development of an a priori ionic liquid design tool. 1. integration of a Novel COSMO-RS molecular descriptor on neural networks Type de document : texte imprimé Auteurs : José Palomar, Auteur ; José S. Torrecilla, Auteur ; Víctor R. Ferro, Auteur ; Francisco Rodríguez, Auteur Année de publication : 2008 Article en page(s) : p. 4523–4532 Note générale : Bibliogr. p. 4530-4532 Langues : Anglais (eng) Mots-clés : Ionic  liquids;  Charge  distribution;  COSMO-RS  methodology Résumé : An innovative computational approach is proposed to design ionic liquids (ILs) based on a new a priori molecular descriptor of ILs, derived from quantum-chemical COSMO-RS methodology. In this work, the charge distribution on the polarity scale given by COSMO-RS is used to characterize the chemical nature of both the cations and anions of the IL structures, using simple molecular models in the calculations. As a result, a novel a priori quantum-chemical parameter, Sσ-profile, is defined for 45 imidazolium-based ILs, as a quantitative numerical indicator of their electronic structures and molecular sizes. Subsequently, neural networks (NNs) are successfully applied to establish a relationship between the electronic information given by the Sσ-profile molecular descriptor and the density properties of IL solvents. As a consequence, we develop here an a priori computational tool for screening ILs with required properties, using COSMO-RS predictions to NN design and optimization. Current methodology is validated following a classical quantitative structure−property relationship scheme, which is the main aim of this work. However, a second part of the current investigation will be devoted to a more useful design strategy, which introduces the desired IL properties as input into inverse NN, resulting in selections of counterions as output, i.e., directly designing ILs on the computer. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800056q [article] Development of an a priori ionic liquid design tool. 1. integration of a Novel COSMO-RS molecular descriptor on neural networks [texte imprimé] / José Palomar, Auteur ; José S. Torrecilla, Auteur ; Víctor R. Ferro, Auteur ; Francisco Rodríguez, Auteur . - 2008 . - p. 4523–4532. Bibliogr. p. 4530-4532 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 N° 13 (Juillet 2008) . - p. 4523–4532 Mots-clés : Ionic  liquids;  Charge  distribution;  COSMO-RS  methodology Résumé : An innovative computational approach is proposed to design ionic liquids (ILs) based on a new a priori molecular descriptor of ILs, derived from quantum-chemical COSMO-RS methodology. In this work, the charge distribution on the polarity scale given by COSMO-RS is used to characterize the chemical nature of both the cations and anions of the IL structures, using simple molecular models in the calculations. As a result, a novel a priori quantum-chemical parameter, Sσ-profile, is defined for 45 imidazolium-based ILs, as a quantitative numerical indicator of their electronic structures and molecular sizes. Subsequently, neural networks (NNs) are successfully applied to establish a relationship between the electronic information given by the Sσ-profile molecular descriptor and the density properties of IL solvents. As a consequence, we develop here an a priori computational tool for screening ILs with required properties, using COSMO-RS predictions to NN design and optimization. Current methodology is validated following a classical quantitative structure−property relationship scheme, which is the main aim of this work. However, a second part of the current investigation will be devoted to a more useful design strategy, which introduces the desired IL properties as input into inverse NN, resulting in selections of counterions as output, i.e., directly designing ILs on the computer. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800056q

Development of an a priori ionic liquid design tool. 2. Ionic liquid selection through the prediction of COSMO-RS molecular descriptor by inverse neural network / José Palomar in Industrial & engineering chemistry research, Vol. 48 N°4 (Février 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N°4 (Février 2009) . - p. 2257–2265 Titre : Development of an a priori ionic liquid design tool. 2. Ionic liquid selection through the prediction of COSMO-RS molecular descriptor by inverse neural network Type de document : texte imprimé Auteurs : José Palomar, Auteur ; José S. Torrecilla, Auteur ; Víctor R. Ferro, Auteur Année de publication : 2009 Article en page(s) : p. 2257–2265 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Ionic  liquids  Inverse  neural  networks  Molecular  descriptor Résumé : In this work, the a priori computational tool for screening ILs, developed in previous part 1, is extended to the simultaneous prediction of a set of IL properties for 45 imidazolium-based ILs. In addition, current part 2 reports the development of a more useful design strategy, which introduces the target IL properties as input, resulting in the selections of counterions as output, that is directly designing ILs on the computer. For this purpose, inverse neural networks are used to estimate the Sσ-profile molecular descriptor of a potential IL solvent by the specification of its required properties, following a reverse quantitative structure−property relationship scheme. Subsequently, a statistical tool based on Euclidean distances is developed to select an adequate set of anion+cation combinations that fulfill the estimated Sσ-profile values, to obtain, in this case, the tailor-made ILs. Finally, the proposed computational tool for designing ILs is applied in liquid−liquid extraction of a system model (toluene/n-heptane). In view of the inherent modular nature of ILs, the proposed methodology is here used in the formulation of IL mixtures to enhance the performance of extractive solvents in the aromatic/aliphatic separation. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8009507 [article] Development of an a priori ionic liquid design tool. 2. Ionic liquid selection through the prediction of COSMO-RS molecular descriptor by inverse neural network [texte imprimé] / José Palomar, Auteur ; José S. Torrecilla, Auteur ; Víctor R. Ferro, Auteur . - 2009 . - p. 2257–2265. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N°4 (Février 2009) . - p. 2257–2265 Mots-clés : Ionic  liquids  Inverse  neural  networks  Molecular  descriptor Résumé : In this work, the a priori computational tool for screening ILs, developed in previous part 1, is extended to the simultaneous prediction of a set of IL properties for 45 imidazolium-based ILs. In addition, current part 2 reports the development of a more useful design strategy, which introduces the target IL properties as input, resulting in the selections of counterions as output, that is directly designing ILs on the computer. For this purpose, inverse neural networks are used to estimate the Sσ-profile molecular descriptor of a potential IL solvent by the specification of its required properties, following a reverse quantitative structure−property relationship scheme. Subsequently, a statistical tool based on Euclidean distances is developed to select an adequate set of anion+cation combinations that fulfill the estimated Sσ-profile values, to obtain, in this case, the tailor-made ILs. Finally, the proposed computational tool for designing ILs is applied in liquid−liquid extraction of a system model (toluene/n-heptane). In view of the inherent modular nature of ILs, the proposed methodology is here used in the formulation of IL mixtures to enhance the performance of extractive solvents in the aromatic/aliphatic separation. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8009507

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