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Asymmetric framework for predicting liquid-liquid equilibrium of ionic liquid-mixed-solvent systems. 1. theory, phase stability analysis, and parameter estimation / Luke D. Simoni in Industrial & engineering chemistry research, Vol. 48 N° 15 (Août 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 15 (Août 2009) . - pp. 7246–7256 Titre : Asymmetric framework for predicting liquid-liquid equilibrium of ionic liquid-mixed-solvent systems. 1. theory, phase stability analysis, and parameter estimation Type de document : texte imprimé Auteurs : Luke D. Simoni, Auteur ; Joan F. Brennecke, Auteur ; Mark A. Stadtherr, Auteur Année de publication : 2009 Article en page(s) : pp. 7246–7256 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Electrolyte/mixed-solvent  systems  Liquid−liquid  equilibrium  Ionic  liquid  Aqueous  solution Résumé : A new approach for modeling liquid−liquid equilibrium in electrolyte/mixed-solvent systems is presented, with particular focus on systems involving a dilute aqueous solution of an ionic liquid (IL). This new approach involves an asymmetric framework in which different phases have different degrees of electrolyte dissociation, and are thus represented by different Gibbs free energy models. As a first case, we consider the situation in which the electrolyte is either completely dissociated or completely paired (molecular), with its state depending on the dielectric constant of the mixed solvent and on the concentration of the salt in the phase in question. The theory underlying this asymmetric framework is developed, and a rigorous approach for phase stability analysis is presented. It is explained how to formulate and solve the parameter estimation problem for determining model parameters from binary data, and this process is demonstrated using examples. An immediate goal is to use this approach to predict liquid−liquid equilibrium for ternary IL/solvent/water systems, using parameters obtained from binary and pure component data only. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900461j [article] Asymmetric framework for predicting liquid-liquid equilibrium of ionic liquid-mixed-solvent systems. 1. theory, phase stability analysis, and parameter estimation [texte imprimé] / Luke D. Simoni, Auteur ; Joan F. Brennecke, Auteur ; Mark A. Stadtherr, Auteur . - 2009 . - pp. 7246–7256. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 15 (Août 2009) . - pp. 7246–7256 Mots-clés : Electrolyte/mixed-solvent  systems  Liquid−liquid  equilibrium  Ionic  liquid  Aqueous  solution Résumé : A new approach for modeling liquid−liquid equilibrium in electrolyte/mixed-solvent systems is presented, with particular focus on systems involving a dilute aqueous solution of an ionic liquid (IL). This new approach involves an asymmetric framework in which different phases have different degrees of electrolyte dissociation, and are thus represented by different Gibbs free energy models. As a first case, we consider the situation in which the electrolyte is either completely dissociated or completely paired (molecular), with its state depending on the dielectric constant of the mixed solvent and on the concentration of the salt in the phase in question. The theory underlying this asymmetric framework is developed, and a rigorous approach for phase stability analysis is presented. It is explained how to formulate and solve the parameter estimation problem for determining model parameters from binary data, and this process is demonstrated using examples. An immediate goal is to use this approach to predict liquid−liquid equilibrium for ternary IL/solvent/water systems, using parameters obtained from binary and pure component data only. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900461j

Asymmetric framework for predicting liquid-liquid equilibrium of ionic liquid-mixed-solvent systems. 2. prediction of ternary systems / Luke D. Simoni in Industrial & engineering chemistry research, Vol. 48 N° 15 (Août 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 15 (Août 2009) . - pp. 7257–7265 Titre : Asymmetric framework for predicting liquid-liquid equilibrium of ionic liquid-mixed-solvent systems. 2. prediction of ternary systems Type de document : texte imprimé Auteurs : Luke D. Simoni, Auteur ; Alexandre Chapeaux, Auteur ; Joan F. Brennecke, Auteur Année de publication : 2009 Article en page(s) : pp. 7257–7265 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Asymmetric  framework  Liquid−liquid  equilibrium  Electrolyte/mixed-solvent  systems Résumé : A new asymmetric framework for modeling liquid−liquid equilibrium (LLE) in electrolyte/mixed-solvent systems is demonstrated, with focus on systems involving a dilute aqueous solution of an ionic liquid (IL). The extent to which this approach is able to predict ternary LLE, using parameters obtained from binary and pure-component data only, is evaluated. For this purpose, ternary IL/solvent/water systems are used as examples. Comparisons of predicted LLE are made to experimental data representing various types of ternary LLE behavior, as well as to predictions obtained from standard symmetric models. Results indicate that an asymmetric NRTL/eNRTL model provides better predictions of ternary LLE for systems containing ILs and water than standard symmetric models. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9004628 [article] Asymmetric framework for predicting liquid-liquid equilibrium of ionic liquid-mixed-solvent systems. 2. prediction of ternary systems [texte imprimé] / Luke D. Simoni, Auteur ; Alexandre Chapeaux, Auteur ; Joan F. Brennecke, Auteur . - 2009 . - pp. 7257–7265. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 15 (Août 2009) . - pp. 7257–7265 Mots-clés : Asymmetric  framework  Liquid−liquid  equilibrium  Electrolyte/mixed-solvent  systems Résumé : A new asymmetric framework for modeling liquid−liquid equilibrium (LLE) in electrolyte/mixed-solvent systems is demonstrated, with focus on systems involving a dilute aqueous solution of an ionic liquid (IL). The extent to which this approach is able to predict ternary LLE, using parameters obtained from binary and pure-component data only, is evaluated. For this purpose, ternary IL/solvent/water systems are used as examples. Comparisons of predicted LLE are made to experimental data representing various types of ternary LLE behavior, as well as to predictions obtained from standard symmetric models. Results indicate that an asymmetric NRTL/eNRTL model provides better predictions of ternary LLE for systems containing ILs and water than standard symmetric models. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9004628

Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model / Chau-Chyun Chen in Industrial & engineering chemistry research, Vol. 47 N°18 (Septembre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 N°18 (Septembre 2008) . - p. 7081–7093 Titre : Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model Type de document : texte imprimé Auteurs : Chau-Chyun Chen, Auteur ; Luke D. Simoni, Auteur ; Joan F. Brennecke, Auteur Année de publication : 2008 Article en page(s) : p. 7081–7093 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Ionic  liquids  NRTL-SAC  model Résumé : Room-temperature ionic liquids have shown great potential as media for reactions and separations. Information on how organic compounds interact with these ionic liquids is crucial in assessing their usefulness. Here, the nonrandom two-liquid segment activity coefficient (NRTL-SAC) model is used first to correlate values of infinite-dilution activity coefficients for organic compounds in ionic liquids and then to predict the phase behavior of various mixtures involving these ionic liquids. NRTL-SAC provides a robust, qualitative predictive model based on four molecular descriptors that are designed to capture molecular surface interaction characteristics: hydrophobicity, hydrophilicity, polarity, and solvation strength. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800048d [article] Correlation and prediction of phase behavior of organic compounds in ionic liquids using the nonrandom two-liquid segment activity coefficient model [texte imprimé] / Chau-Chyun Chen, Auteur ; Luke D. Simoni, Auteur ; Joan F. Brennecke, Auteur . - 2008 . - p. 7081–7093. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 N°18 (Septembre 2008) . - p. 7081–7093 Mots-clés : Ionic  liquids  NRTL-SAC  model Résumé : Room-temperature ionic liquids have shown great potential as media for reactions and separations. Information on how organic compounds interact with these ionic liquids is crucial in assessing their usefulness. Here, the nonrandom two-liquid segment activity coefficient (NRTL-SAC) model is used first to correlate values of infinite-dilution activity coefficients for organic compounds in ionic liquids and then to predict the phase behavior of various mixtures involving these ionic liquids. NRTL-SAC provides a robust, qualitative predictive model based on four molecular descriptors that are designed to capture molecular surface interaction characteristics: hydrophobicity, hydrophilicity, polarity, and solvation strength. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800048d

Measurement and prediction of vapor−liquid equilibrium of aqueous 1-ethyl-3-methylimidazolium-based Ionic liquid systems / Luke D. Simoni in Industrial & engineering chemistry research, Vol. 49 N° 8 (Avril 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 8 (Avril 2010) . - pp. 3893–3901 Titre : Measurement and prediction of vapor−liquid equilibrium of aqueous 1-ethyl-3-methylimidazolium-based Ionic liquid systems Type de document : texte imprimé Auteurs : Luke D. Simoni, Auteur ; Lindsay E. Ficke, Auteur ; Caitlin A. Lambert ,, Auteur Année de publication : 2010 Article en page(s) : pp. 3893–3901 Note générale : Industrial Chemistry Langues : Anglais (eng) Mots-clés : Measurement  Prediction  Vapor−Liquid  Equilibrium  Aqueous  Ethy  methylimidazolium  Ionic  Liquid Résumé : Isothermal vapor−liquid equilibria were determined for two binary ionic liquid + water systems, from 323.3 to 368.2 K, and water mole fractions greater than 0.5. The ionic liquids used were 1-ethyl-3-methylimidazolium trifluoromethanesulfonate and 1-ethyl-3-methylimidazolium trifluoroacetate. In addition, predictive thermodynamic modeling of the vapor−liquid equilibrium was performed by correlating the nonrandom two-liquid,(39) universal quasi-chemical,(40) and electrolyte-NRTL(41) models to previously measured excess enthalpy and infinite dilution activity coefficient data from the literature. For each of the systems studied at least two of the models provided adequate predictions of vapor pressure and water activity coefficients. The good predictions of vapor−liquid equilibria by these common activity coefficient models lead us to favor excess enthalpy and infinite dilution activity coefficient data over vapor−liquid equilibria data, since predictions of excess enthalpies from vapor−liquid equilibria are not satisfactory. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9017868 [article] Measurement and prediction of vapor−liquid equilibrium of aqueous 1-ethyl-3-methylimidazolium-based Ionic liquid systems [texte imprimé] / Luke D. Simoni, Auteur ; Lindsay E. Ficke, Auteur ; Caitlin A. Lambert ,, Auteur . - 2010 . - pp. 3893–3901. Industrial Chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 8 (Avril 2010) . - pp. 3893–3901 Mots-clés : Measurement  Prediction  Vapor−Liquid  Equilibrium  Aqueous  Ethy  methylimidazolium  Ionic  Liquid Résumé : Isothermal vapor−liquid equilibria were determined for two binary ionic liquid + water systems, from 323.3 to 368.2 K, and water mole fractions greater than 0.5. The ionic liquids used were 1-ethyl-3-methylimidazolium trifluoromethanesulfonate and 1-ethyl-3-methylimidazolium trifluoroacetate. In addition, predictive thermodynamic modeling of the vapor−liquid equilibrium was performed by correlating the nonrandom two-liquid,(39) universal quasi-chemical,(40) and electrolyte-NRTL(41) models to previously measured excess enthalpy and infinite dilution activity coefficient data from the literature. For each of the systems studied at least two of the models provided adequate predictions of vapor pressure and water activity coefficients. The good predictions of vapor−liquid equilibria by these common activity coefficient models lead us to favor excess enthalpy and infinite dilution activity coefficient data over vapor−liquid equilibria data, since predictions of excess enthalpies from vapor−liquid equilibria are not satisfactory. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9017868