Modeling phase equilibria of asymmetric mixtures using a group-contribution SAFT (GC-SAFT) with a kij correlation method based on London’s theory. 1. application to CO2 + n-Alkane, Methane + n-Alkane, and Ethane + n-Alkane systems / Dong Nguyen-Huynh ; Jean-Philippe Passarello ; Pascal Tobaly in Industrial & engineering chemistry research, Vol. 47 n°22 (Novembre 2008)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 47 n°22 (Novembre 2008) . - p. 8847–8858 Titre : Modeling phase equilibria of asymmetric mixtures using a group-contribution SAFT (GC-SAFT) with a kij correlation method based on London’s theory. 1. application to CO2 + n-Alkane, Methane + n-Alkane, and Ethane + n-Alkane systems Type de document : texte imprimé Auteurs : Dong Nguyen-Huynh, Auteur ; Jean-Philippe Passarello, Auteur ; Pascal Tobaly, Auteur Année de publication : 2008 Article en page(s) : p. 8847–8858 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : SAFT (GC-SAFT) kij Correlation CO2 + n-Alkane Methane Ethane Résumé : Here, a group contribution statistical associating fluid theory equation of state (SAFT EOS) (GC-SAFT) proposed earlier by our group (Tamouza et al., Fluid Phase Equilib. 2004, 222−223, 67−76) is extended to some asymmetric systems, using a method for correlating the kij binary parameters, using only pure compound parameters. The method is inspired by London’s theory of dispersive interactions and correlates the kij values to the “pseudo-ionization energies” of compounds i and j (denoted as Ji and Jj, respectively). A group contribution for the latter parameters is also proposed, in view of obtaining a more-predictive model. Correlation tests of phase equilibria are conducted on some CO2 + n-alkane systems. Using the parameters thus obtained, the phase envelopes of other CO2 + n-alkane systems, as well as methane + n-alkane and ethane + n-alkane systems, were fully predicted. Correlation and predictions are qualitatively and quantitatively satisfactory. The deviations are within 4%−5% (i.e., comparable to those obtained on previously investigated systems). En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071643r [article] Modeling phase equilibria of asymmetric mixtures using a group-contribution SAFT (GC-SAFT) with a kij correlation method based on London’s theory. 1. application to CO2 + n-Alkane, Methane + n-Alkane, and Ethane + n-Alkane systems [texte imprimé] / Dong Nguyen-Huynh, Auteur ; Jean-Philippe Passarello, Auteur ; Pascal Tobaly, Auteur . - 2008 . - p. 8847–8858. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°22 (Novembre 2008) . - p. 8847–8858 Mots-clés : SAFT (GC-SAFT) kij Correlation CO2 + n-Alkane Methane Ethane Résumé : Here, a group contribution statistical associating fluid theory equation of state (SAFT EOS) (GC-SAFT) proposed earlier by our group (Tamouza et al., Fluid Phase Equilib. 2004, 222−223, 67−76) is extended to some asymmetric systems, using a method for correlating the kij binary parameters, using only pure compound parameters. The method is inspired by London’s theory of dispersive interactions and correlates the kij values to the “pseudo-ionization energies” of compounds i and j (denoted as Ji and Jj, respectively). A group contribution for the latter parameters is also proposed, in view of obtaining a more-predictive model. Correlation tests of phase equilibria are conducted on some CO2 + n-alkane systems. Using the parameters thus obtained, the phase envelopes of other CO2 + n-alkane systems, as well as methane + n-alkane and ethane + n-alkane systems, were fully predicted. Correlation and predictions are qualitatively and quantitatively satisfactory. The deviations are within 4%−5% (i.e., comparable to those obtained on previously investigated systems). En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071643r

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