Comparison of the a priori COSMO - RS models and group contribution methods / Zhimin Xue in Industrial & engineering chemistry research, Vol. 51 N° 36 (Septembre 2012)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 51 N° 36 (Septembre 2012) . - pp. 11809-11817 Titre : Comparison of the a priori COSMO - RS models and group contribution methods : Original UNIFAC, modified UNIFAC(Do), and modified UNIFAC(Do) Co/nsortium Type de document : texte imprimé Auteurs : Zhimin Xue, Auteur ; Tiancheng Mu, Auteur ; Jürgen Gmehling, Auteur Année de publication : 2012 Article en page(s) : pp. 11809-11817 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Group contribution method Modeling Résumé : A comparison of the performances of the COSMO-SAC, COSMO-RS(Ol), original UNIFAC, modified UNIFAC(Do), and modified UNIFAC(Do) Consortium for activity coefficients at infinite dilution and binary VLE data is presented. The σ-profiles used in performing COSMO-SAC and COSMO-RS(Ol) calculations were taken from the published σ-profile database VT 2005. The predicted results were compared with the experimental data stored in the Dortmund Data Bank and analyzed with respect to the types of components in the mixture. The results show that the UNIFAC models based on experimental data are superior to the a priori COSMO-RS models. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26350348 [article] Comparison of the a priori COSMO - RS models and group contribution methods : Original UNIFAC, modified UNIFAC(Do), and modified UNIFAC(Do) Co/nsortium [texte imprimé] / Zhimin Xue, Auteur ; Tiancheng Mu, Auteur ; Jürgen Gmehling, Auteur . - 2012 . - pp. 11809-11817. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 36 (Septembre 2012) . - pp. 11809-11817 Mots-clés : Group contribution method Modeling Résumé : A comparison of the performances of the COSMO-SAC, COSMO-RS(Ol), original UNIFAC, modified UNIFAC(Do), and modified UNIFAC(Do) Consortium for activity coefficients at infinite dilution and binary VLE data is presented. The σ-profiles used in performing COSMO-SAC and COSMO-RS(Ol) calculations were taken from the published σ-profile database VT 2005. The predicted results were compared with the experimental data stored in the Dortmund Data Bank and analyzed with respect to the types of components in the mixture. The results show that the UNIFAC models based on experimental data are superior to the a priori COSMO-RS models. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26350348

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