Symmetric electrolyte nonrandom two-liquid activity coefficient model / Yuhua Song in Industrial & engineering chemistry research, Vol. 48 N° 16 (Août 2009)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 48 N° 16 (Août 2009) . - pp. 7788–7797 Titre : Symmetric electrolyte nonrandom two-liquid activity coefficient model Type de document : texte imprimé Auteurs : Yuhua Song, Auteur ; Chau-Chyun Chen, Auteur Année de publication : 2009 Article en page(s) : pp. 7788–7797 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Electrolyte nonrandom two-liquid model Reformulated NRTL expression Vapor-liquid equilibrium Liquid-liquid Solid-liquid equilibria Résumé : The electrolyte nonrandom two-liquid (eNRTL) model is reformulated as a symmetric activity coefficient model with the reference states chosen to be pure liquids for solvents and pure fused salts for electrolytes. These reference states are consistently used in the local interaction term, represented by a reformulated NRTL expression, and the long-range interaction term, represented by an extended symmetric Pitzer−Debye−Hückel expression. Retaining the local electroneutrality and like-ion repulsion hypotheses, the new symmetric electrolyte NRTL model yields simpler activity coefficient expressions for both molecular and ionic species. The utility of the model is demonstrated with vapor−liquid equilibrium, liquid−liquid equilibrium, and solid−liquid equilibria of several mixed solvent electrolyte systems. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9004578 [article] Symmetric electrolyte nonrandom two-liquid activity coefficient model [texte imprimé] / Yuhua Song, Auteur ; Chau-Chyun Chen, Auteur . - 2009 . - pp. 7788–7797. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 16 (Août 2009) . - pp. 7788–7797 Mots-clés : Electrolyte nonrandom two-liquid model Reformulated NRTL expression Vapor-liquid equilibrium Liquid-liquid Solid-liquid equilibria Résumé : The electrolyte nonrandom two-liquid (eNRTL) model is reformulated as a symmetric activity coefficient model with the reference states chosen to be pure liquids for solvents and pure fused salts for electrolytes. These reference states are consistently used in the local interaction term, represented by a reformulated NRTL expression, and the long-range interaction term, represented by an extended symmetric Pitzer−Debye−Hückel expression. Retaining the local electroneutrality and like-ion repulsion hypotheses, the new symmetric electrolyte NRTL model yields simpler activity coefficient expressions for both molecular and ionic species. The utility of the model is demonstrated with vapor−liquid equilibrium, liquid−liquid equilibrium, and solid−liquid equilibria of several mixed solvent electrolyte systems. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie9004578

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Symmetric nonrandom two-liquid segment activity coefficient model for electrolytes / Yuhua Song in Industrial & engineering chemistry research, Vol. 48 N° 11 (Juin 2009)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 48 N° 11 (Juin 2009) . - pp. 5522–5529 Titre : Symmetric nonrandom two-liquid segment activity coefficient model for electrolytes Type de document : texte imprimé Auteurs : Yuhua Song, Auteur ; Chau-Chyun Chen, Auteur Année de publication : 2009 Article en page(s) : pp. 5522–5529 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : NRTL-SAC Correlation Predicting phase Electrolyte model Résumé : The nonrandom two-liquid segment activity coefficient model (NRTL-SAC) [Chen, C.-C.; Song, Y. Solubility Modeling with a Nonrandom Two-Liquid Segment Activity Coefficient Model. Ind. Eng. Chem. Res. 2004, 43, 8354−8362] has been shown to be a simple and practical thermodynamic model for correlating and predicting phase behavior for complex pharmaceutical molecules. The model was later extended for electrolytes [Chen, C.-C.; Song, Y. Extension of Non-Random Two-Liquid Segment Activity Coefficient Model for Electrolytes. Ind. Eng. Chem. Res. 2005, 44, 8909−8921]. However, the electrolyte model was presented as an unsymmetric activity coefficient model with aqueous phase infinite dilution reference state. Such an unsymmetric model becomes rather cumbersome to use when dealing with nonaqueous solvents. In this work, we present a symmetric electrolyte NRTL-SAC model which simplifies the long-range interaction term. We further examine the utility of the model in predicting salt solubilities in nonaqueous solvents and mixed solvents. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900006g [article] Symmetric nonrandom two-liquid segment activity coefficient model for electrolytes [texte imprimé] / Yuhua Song, Auteur ; Chau-Chyun Chen, Auteur . - 2009 . - pp. 5522–5529. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 11 (Juin 2009) . - pp. 5522–5529 Mots-clés : NRTL-SAC Correlation Predicting phase Electrolyte model Résumé : The nonrandom two-liquid segment activity coefficient model (NRTL-SAC) [Chen, C.-C.; Song, Y. Solubility Modeling with a Nonrandom Two-Liquid Segment Activity Coefficient Model. Ind. Eng. Chem. Res. 2004, 43, 8354−8362] has been shown to be a simple and practical thermodynamic model for correlating and predicting phase behavior for complex pharmaceutical molecules. The model was later extended for electrolytes [Chen, C.-C.; Song, Y. Extension of Non-Random Two-Liquid Segment Activity Coefficient Model for Electrolytes. Ind. Eng. Chem. Res. 2005, 44, 8909−8921]. However, the electrolyte model was presented as an unsymmetric activity coefficient model with aqueous phase infinite dilution reference state. Such an unsymmetric model becomes rather cumbersome to use when dealing with nonaqueous solvents. In this work, we present a symmetric electrolyte NRTL-SAC model which simplifies the long-range interaction term. We further examine the utility of the model in predicting salt solubilities in nonaqueous solvents and mixed solvents. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900006g

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