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Correlation of mixture vapor-liquid equilibria with the SPEADMD model / Amir Vahid in Industrial & engineering chemistry research, Vol. 47 N°20 (Octobre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 N°20 (Octobre 2008) . - P. 7955-7964 Titre : Correlation of mixture vapor-liquid equilibria with the SPEADMD model Type de document : texte imprimé Auteurs : Amir Vahid, Auteur ; Amanda D. Sans, Auteur ; J. Richard Elliott, Auteur Année de publication : 2008 Article en page(s) : P. 7955-7964 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Molecular  simulation  SPEADMD  Vapor−Liquid Résumé : The present work examines the accuracy of the SPEADMD molecular simulation methodology in correlating experimental data relative to a standard low-pressure database for testing VLE models. The database contains 104 binary systems categorized according to polarity and ideality. Although the database is somewhat small, it covers a broad range of chemical functionality, including halocarbons and carboxylic acids as well as hydrocarbons and alcohols. Six models were tested and compared for their characterization of these mixtures. Four standard models were evaluated to establish a basis for comparison: the Margules, NRTL, PR, and PRWS models. The SPEADMD model was evaluated in three forms. In its elementary form, the SPEADMD model includes ∼10% deviations in vapor pressure because of the application of transferable potential functions in the molecular model. An alternative model is developed on the basis of SPEADMD combined with corrected vapor pressures and customized self-interaction parameter for pure compounds. This alternative is referred to as the SPEADCI model, in which CI stands for customized interactions. Results show that SPEADCI model provides accuracy similar to the NRTL and PRWS models, even though it includes only one adjustable parameter per binary system, whereas the NRTL model includes two and the PRWS models include three. Deviations in correlated bubble point pressure are roughly 1−2% for these models. The SPEADMD models have the advantage that transferable potentials can be applied for solvation interactions that are similar to the Kamlet-Taft interaction parameters. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800374h [article] Correlation of mixture vapor-liquid equilibria with the SPEADMD model [texte imprimé] / Amir Vahid, Auteur ; Amanda D. Sans, Auteur ; J. Richard Elliott, Auteur . - 2008 . - P. 7955-7964. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 N°20 (Octobre 2008) . - P. 7955-7964 Mots-clés : Molecular  simulation  SPEADMD  Vapor−Liquid Résumé : The present work examines the accuracy of the SPEADMD molecular simulation methodology in correlating experimental data relative to a standard low-pressure database for testing VLE models. The database contains 104 binary systems categorized according to polarity and ideality. Although the database is somewhat small, it covers a broad range of chemical functionality, including halocarbons and carboxylic acids as well as hydrocarbons and alcohols. Six models were tested and compared for their characterization of these mixtures. Four standard models were evaluated to establish a basis for comparison: the Margules, NRTL, PR, and PRWS models. The SPEADMD model was evaluated in three forms. In its elementary form, the SPEADMD model includes ∼10% deviations in vapor pressure because of the application of transferable potential functions in the molecular model. An alternative model is developed on the basis of SPEADMD combined with corrected vapor pressures and customized self-interaction parameter for pure compounds. This alternative is referred to as the SPEADCI model, in which CI stands for customized interactions. Results show that SPEADCI model provides accuracy similar to the NRTL and PRWS models, even though it includes only one adjustable parameter per binary system, whereas the NRTL model includes two and the PRWS models include three. Deviations in correlated bubble point pressure are roughly 1−2% for these models. The SPEADMD models have the advantage that transferable potentials can be applied for solvation interactions that are similar to the Kamlet-Taft interaction parameters. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800374h