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Modeling of highly nonideal systems / Evelyne Neau in Industrial & engineering chemistry research, Vol. 49 N° 16 (Août 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 16 (Août 2010) . - pp. 7580–7588 Titre : Modeling of highly nonideal systems : 1. a generalized version of the NRTL equation for the description of low - pressure equilibria Type de document : texte imprimé Auteurs : Evelyne Neau, Auteur ; Joan Escandell, Auteur ; Christophe Nicolas, Auteur Année de publication : 2010 Article en page(s) : pp. 7580–7588 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Nonideal  systems Résumé : The topic of the present work is the development of a simple model for the description of phase equilibria occurring in nonideal systems, such as those containing size-asymmetric components or mixtures made of polar or associating compounds with hydrocarbons, that are capable of strong demixing. The generalized NRTL model presented in this first part derives from the lattice two-fluid theory and differs from the original model by considering the size asymmetry of mixture components; results obtained for the modeling of phase equilibria in hydrocarbon, polar, and highly immiscible systems are compared with other literature models, such as the van Laar, NRTL, and UNIQUAC models. In the second part of this work, this model is associated with the Peng−Robinson EoS using the EoS/GE approach based on a generalized reference state, and a new group contribution is proposed for the prediction of the binary interaction parameters. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100121c [article] Modeling of highly nonideal systems : 1. a generalized version of the NRTL equation for the description of low - pressure equilibria [texte imprimé] / Evelyne Neau, Auteur ; Joan Escandell, Auteur ; Christophe Nicolas, Auteur . - 2010 . - pp. 7580–7588. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 16 (Août 2010) . - pp. 7580–7588 Mots-clés : Nonideal  systems Résumé : The topic of the present work is the development of a simple model for the description of phase equilibria occurring in nonideal systems, such as those containing size-asymmetric components or mixtures made of polar or associating compounds with hydrocarbons, that are capable of strong demixing. The generalized NRTL model presented in this first part derives from the lattice two-fluid theory and differs from the original model by considering the size asymmetry of mixture components; results obtained for the modeling of phase equilibria in hydrocarbon, polar, and highly immiscible systems are compared with other literature models, such as the van Laar, NRTL, and UNIQUAC models. In the second part of this work, this model is associated with the Peng−Robinson EoS using the EoS/GE approach based on a generalized reference state, and a new group contribution is proposed for the prediction of the binary interaction parameters. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100121c

Modeling of highly nonideal systems / Evelyne Neau in Industrial & engineering chemistry research, Vol. 49 N° 16 (Août 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 16 (Août 2010) . - pp. 7589–7596 Titre : Modeling of highly nonideal systems : 2. prediction of high pressure phase equilibria with the group contribution NRTL - PR EoS Type de document : texte imprimé Auteurs : Evelyne Neau, Auteur ; Joan Escandell, Auteur ; Christophe Nicolas, Auteur Année de publication : 2010 Article en page(s) : pp. 7589–7596 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Nonideal  Systems Résumé : The purpose of this study is to propose a simple cubic equation of state for the prediction of phase equilibria in highly non ideal systems. The NRTL-PR equation of state is based on the association of the Peng−Robinson EoS and the generalized NRTL model developed in the first part of this work. This model, which derives from the lattice two-fluid theory, was specially developed to take account for the differences in size and shape between mixture components. The main advantage of the resulting NRTL-PR equation of state is to yield a simple and predictive model, depending on very few interaction parameters. In addition, it also allows satisfactory predictions of excess enthalpies, liquid−vapor and liquid−liquid equilibria occurring in mixtures formed by very asymmetric compounds, such as hydrocarbons, water, and ethylene glycols. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101266x [article] Modeling of highly nonideal systems : 2. prediction of high pressure phase equilibria with the group contribution NRTL - PR EoS [texte imprimé] / Evelyne Neau, Auteur ; Joan Escandell, Auteur ; Christophe Nicolas, Auteur . - 2010 . - pp. 7589–7596. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 16 (Août 2010) . - pp. 7589–7596 Mots-clés : Nonideal  Systems Résumé : The purpose of this study is to propose a simple cubic equation of state for the prediction of phase equilibria in highly non ideal systems. The NRTL-PR equation of state is based on the association of the Peng−Robinson EoS and the generalized NRTL model developed in the first part of this work. This model, which derives from the lattice two-fluid theory, was specially developed to take account for the differences in size and shape between mixture components. The main advantage of the resulting NRTL-PR equation of state is to yield a simple and predictive model, depending on very few interaction parameters. In addition, it also allows satisfactory predictions of excess enthalpies, liquid−vapor and liquid−liquid equilibria occurring in mixtures formed by very asymmetric compounds, such as hydrocarbons, water, and ethylene glycols. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101266x