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Modeling liquid–liquid and liquid–vapor equilibria of binary systems containing water with an alkane, an aromatic hydrocarbon, an alcohol or a gas (Methane, Ethane, CO2 or H2S), using group contribution polar perturbed-chain statistical associating fluid theory / Dong Nguyen-Huynh in Industrial & engineering chemistry research, Vol. 50 N° 12 (Juin 2011) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 50 N° 12 (Juin 2011) . - pp. 7467-7483 Titre : Modeling liquid–liquid and liquid–vapor equilibria of binary systems containing water with an alkane, an aromatic hydrocarbon, an alcohol or a gas (Methane, Ethane, CO2 or H2S), using group contribution polar perturbed-chain statistical associating fluid theory Type de document : texte imprimé Auteurs : Dong Nguyen-Huynh, Auteur ; Jean-Charles de Hemptinne, Auteur ; Rafael Lugo, Auteur Année de publication : 2011 Article en page(s) : pp. 7467-7483 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Multiphase  equilibrium  Hydrogen  sulfides  Carbon  dioxide  Binary  system  Liquid  liquid  vapor  equilibrium  Modeling Résumé : The present paper proposes to use the group contribution (GC) polar perturbed-chain-statistical associating fluid theory (GC-PPC-SAFT) equation of state (EoS), that has already been used with success on various organic mixtures, and extend it to model simultaneously the liquid―liquid equilibrium (LLE) and vapor-liquid equilibrium (VLE) of hydrocarbons + water systems, in wide ranges of pressure and temperature. Mixtures of water with aliphatics, aromatics, alcohols, carbon dioxide, and hydrogen sulfide have been investigated. Pure water is assumed associative (according to the 4C association scheme) and dipolar; the aromatic compounds are quadrupolar. Alcohols are autoassociative with a 3B association scheme. A cross-association between water and alcohols or H2S is taken into account. Cross association between water and other polar molecules (CO2 or aromatic molecules) was also taken into account explicitly. Only one set of cross association parameters εcross/k and κcross values were used for all the water + aromatic mixtures considered here. εcross/k was adjusted on experimental data, whereas κcross is set to the value found for pure water. For each system, the same binary interaction parameter kij was used for simultaneous modeling LLE and VLE. This parameter was correlated to pseudo-ionization energy parameters for pure compounds through London's dispersion force theory, and reused from previous works [Nguyen-Huynh, D.; Passarello, J.P.; Tobaly, P.; de Hemptinne, J.C. Ind. Eng. Chem. Res., 2008, 47, 8847―8858]. For pure water, the average deviation on vapor pressure is 3.36% and that on volume 4.74%. The water solubility in the organic phase is very well reproduced (AAD = 7.5% for water + n-hexane), but most importantly the hydrocarbon solubility in water shows an overall AAD of 30% which is very small considering the very low solubility values. Trends are similar for all families as tabulated in the manuscript and detailed in the Supporting Information. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24239063 [article] Modeling liquid–liquid and liquid–vapor equilibria of binary systems containing water with an alkane, an aromatic hydrocarbon, an alcohol or a gas (Methane, Ethane, CO2 or H2S), using group contribution polar perturbed-chain statistical associating fluid theory [texte imprimé] / Dong Nguyen-Huynh, Auteur ; Jean-Charles de Hemptinne, Auteur ; Rafael Lugo, Auteur . - 2011 . - pp. 7467-7483. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 50 N° 12 (Juin 2011) . - pp. 7467-7483 Mots-clés : Multiphase  equilibrium  Hydrogen  sulfides  Carbon  dioxide  Binary  system  Liquid  liquid  vapor  equilibrium  Modeling Résumé : The present paper proposes to use the group contribution (GC) polar perturbed-chain-statistical associating fluid theory (GC-PPC-SAFT) equation of state (EoS), that has already been used with success on various organic mixtures, and extend it to model simultaneously the liquid―liquid equilibrium (LLE) and vapor-liquid equilibrium (VLE) of hydrocarbons + water systems, in wide ranges of pressure and temperature. Mixtures of water with aliphatics, aromatics, alcohols, carbon dioxide, and hydrogen sulfide have been investigated. Pure water is assumed associative (according to the 4C association scheme) and dipolar; the aromatic compounds are quadrupolar. Alcohols are autoassociative with a 3B association scheme. A cross-association between water and alcohols or H2S is taken into account. Cross association between water and other polar molecules (CO2 or aromatic molecules) was also taken into account explicitly. Only one set of cross association parameters εcross/k and κcross values were used for all the water + aromatic mixtures considered here. εcross/k was adjusted on experimental data, whereas κcross is set to the value found for pure water. For each system, the same binary interaction parameter kij was used for simultaneous modeling LLE and VLE. This parameter was correlated to pseudo-ionization energy parameters for pure compounds through London's dispersion force theory, and reused from previous works [Nguyen-Huynh, D.; Passarello, J.P.; Tobaly, P.; de Hemptinne, J.C. Ind. Eng. Chem. Res., 2008, 47, 8847―8858]. For pure water, the average deviation on vapor pressure is 3.36% and that on volume 4.74%. The water solubility in the organic phase is very well reproduced (AAD = 7.5% for water + n-hexane), but most importantly the hydrocarbon solubility in water shows an overall AAD of 30% which is very small considering the very low solubility values. Trends are similar for all families as tabulated in the manuscript and detailed in the Supporting Information. DEWEY : 660 ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=24239063

Modeling Phase Equilibria of Asymmetric Mixtures Using a Group-Contribution SAFT (GC-SAFT) with a kij Correlation Method Based on Londonʼs Theory. 2. Application to Binary Mixtures Containing Aromatic Hydrocarbons, n-Alkanes, CO2, N2, and H2S / Dong Nguyen-Huynh ; T. K. S. Tran ; S. Tamouza ; Jean-Philippe Passarello in Industrial & engineering chemistry research, Vol. 47 n°22 (Novembre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 n°22 (Novembre 2008) . - p. 8859–8868 Titre : Modeling Phase Equilibria of Asymmetric Mixtures Using a Group-Contribution SAFT (GC-SAFT) with a kij Correlation Method Based on Londonʼs Theory. 2. Application to Binary Mixtures Containing Aromatic Hydrocarbons, n-Alkanes, CO2, N2, and H2S Type de document : texte imprimé Auteurs : Dong Nguyen-Huynh, Auteur ; T. K. S. Tran, Auteur ; S. Tamouza, Auteur ; Jean-Philippe Passarello, Auteur Année de publication : 2008 Article en page(s) : p. 8859–8868 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : SAFT  (GC-SAFT)  kij  Correlation  Hydrocarbons  n-Alkanes  CO2  N2  H2S Résumé : A group-contribution statistical associating fluid theory equation of state (GC-SAFT EOS) that was proposed by Tamouza et al. [Tamouza et al. Fluid Phase Equilib. 2004, 222−223, 67−76], which was extended in the first part in this series of papers to the asymmetric systems CO2 + n-alkane, methane + n-alkane, and ethane + n-alkane, is further tested here on binary mixtures that contain aromatic hydrocarbons, n-alkanes, CO2, N2, and H2S. The method for correlating the binary interaction parameters (kij), which is inspired by Londonʼs theory of dispersive interactions, uses only pure compound adjustable parameters (“pseudo-ionization energies” of compounds i and j, denoted as Ji and Jj). A group contribution for the latter parameters also is used for n-alkane and alkyl benzene series. Numerous prediction tests on the aforementioned cited systems were performed in a systematic and comprehensive way. Predictions are both qualitatively and quantitatively satisfactory, within deviations (4%−5%) that are comparable to those obtained on previously investigated systems (n-alkane + n-alkane, n-alkane + aromatic, n-alkane + n-alkanol). En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071644j [article] Modeling Phase Equilibria of Asymmetric Mixtures Using a Group-Contribution SAFT (GC-SAFT) with a kij Correlation Method Based on Londonʼs Theory. 2. Application to Binary Mixtures Containing Aromatic Hydrocarbons, n-Alkanes, CO2, N2, and H2S [texte imprimé] / Dong Nguyen-Huynh, Auteur ; T. K. S. Tran, Auteur ; S. Tamouza, Auteur ; Jean-Philippe Passarello, Auteur . - 2008 . - p. 8859–8868. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°22 (Novembre 2008) . - p. 8859–8868 Mots-clés : SAFT  (GC-SAFT)  kij  Correlation  Hydrocarbons  n-Alkanes  CO2  N2  H2S Résumé : A group-contribution statistical associating fluid theory equation of state (GC-SAFT EOS) that was proposed by Tamouza et al. [Tamouza et al. Fluid Phase Equilib. 2004, 222−223, 67−76], which was extended in the first part in this series of papers to the asymmetric systems CO2 + n-alkane, methane + n-alkane, and ethane + n-alkane, is further tested here on binary mixtures that contain aromatic hydrocarbons, n-alkanes, CO2, N2, and H2S. The method for correlating the binary interaction parameters (kij), which is inspired by Londonʼs theory of dispersive interactions, uses only pure compound adjustable parameters (“pseudo-ionization energies” of compounds i and j, denoted as Ji and Jj). A group contribution for the latter parameters also is used for n-alkane and alkyl benzene series. Numerous prediction tests on the aforementioned cited systems were performed in a systematic and comprehensive way. Predictions are both qualitatively and quantitatively satisfactory, within deviations (4%−5%) that are comparable to those obtained on previously investigated systems (n-alkane + n-alkane, n-alkane + aromatic, n-alkane + n-alkanol). En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071644j

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]  in Industrial & 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  +  n-Alkane  Ethane  +  n-Alkane 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  +  n-Alkane  Ethane  +  n-Alkane 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