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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

Rigorous global optimization for dynamic systems subject to inequality path constraints / Yao Zhao in Industrial & engineering chemistry research, Vol. 50 N° 22 (Novembre 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 22 (Novembre 2011) . - pp. 12678-12693 Titre : Rigorous global optimization for dynamic systems subject to inequality path constraints Type de document : texte imprimé Auteurs : Yao Zhao, Auteur ; Mark A. Stadtherr, Auteur Année de publication : 2012 Article en page(s) : pp. 12678-12693 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Optimization Résumé : A new approach is described for the rigorous global optimization of dynamic systems subject to inequality path constraints (IPCs). This method employs the sequential (control parametrization) approach and is based on techniques developed for the verified solution of parametric systems of ordinary differential equations. These techniques provide rigorous interval bounds on the state variables, and thus on the path constraints and objective function in the dynamic optimization problem. These techniques also provide explicit analytic representations (Taylor models) of these bounds in terms of the decision variables in the optimization problem. This facilitates the use of constraint propagation techniques that can greatly reduce the domain to be searched for the global optimum. Since IPCs are often related to safety concerns, we adopt a conservative, inner-approximation approach to constraint satisfaction. Through this approach, the search for the global optimum is restricted to a space in which continuous satisfaction of the IPCs is rigorously guaranteed, and an ∈-global optimum within this space is determined. Examples are presented that demonstrate the potential and computational performance of this approach. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24745742 [article] Rigorous global optimization for dynamic systems subject to inequality path constraints [texte imprimé] / Yao Zhao, Auteur ; Mark A. Stadtherr, Auteur . - 2012 . - pp. 12678-12693. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 22 (Novembre 2011) . - pp. 12678-12693 Mots-clés : Optimization Résumé : A new approach is described for the rigorous global optimization of dynamic systems subject to inequality path constraints (IPCs). This method employs the sequential (control parametrization) approach and is based on techniques developed for the verified solution of parametric systems of ordinary differential equations. These techniques provide rigorous interval bounds on the state variables, and thus on the path constraints and objective function in the dynamic optimization problem. These techniques also provide explicit analytic representations (Taylor models) of these bounds in terms of the decision variables in the optimization problem. This facilitates the use of constraint propagation techniques that can greatly reduce the domain to be searched for the global optimum. Since IPCs are often related to safety concerns, we adopt a conservative, inner-approximation approach to constraint satisfaction. Through this approach, the search for the global optimum is restricted to a space in which continuous satisfaction of the IPCs is rigorously guaranteed, and an ∈-global optimum within this space is determined. Examples are presented that demonstrate the potential and computational performance of this approach. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24745742