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Extension of the Elliott-Suresh-Donohue equation of state to dipolar systems / Farzad Alavi in Industrial & engineering chemistry research, Vol. 48 N° 10 (Mai 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 10 (Mai 2009) . - pp. 5035–5045 Titre : Extension of the Elliott-Suresh-Donohue equation of state to dipolar systems Type de document : texte imprimé Auteurs : Farzad Alavi, Auteur ; Farzaneh Feyzi, Auteur Année de publication : 2009 Article en page(s) : pp. 5035–5045 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Elliott−Suresh−Donohue  equation  of  state  Dipolar  systems  Square-well  reference  Vapor−liquid  equilibrium  Liquid−liquid  equilibrium Résumé : The Elliott−Suresh−Donohue (ESD) equation of state (EOS) is extended to dipolar systems by adding a contribution as perturbation to the Helmholtz energy of the system. The polar contribution is based on the Padé approximation for square-well (SW) reference potential. Pure compound parameters of the new equation were regressed by vapor pressure and saturated density analyses. The parameters were then generalized for nonassociating compounds based on the data for 38 slightly polar substances, mostly including hydrocarbons. Using the polar perturbation term, the accuracy of the ESD EOS to predict saturation properties of pure components is improved in both generalized (nonassociating) and nongeneralized (associating) forms. The proposed model is applied to vapor−liquid equilibrium (VLE) and liquid−liquid equilibrium (LLE) in binary polar systems including associating compounds. Using the polar contribution, the required binary interaction parameter was decreased in comparison with the ESD EOS. By some illustrations, it is demonstrated that the polar perturbation term improves the accuracy and applicability of the ESD EOS. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800689f [article] Extension of the Elliott-Suresh-Donohue equation of state to dipolar systems [texte imprimé] / Farzad Alavi, Auteur ; Farzaneh Feyzi, Auteur . - 2009 . - pp. 5035–5045. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 10 (Mai 2009) . - pp. 5035–5045 Mots-clés : Elliott−Suresh−Donohue  equation  of  state  Dipolar  systems  Square-well  reference  Vapor−liquid  equilibrium  Liquid−liquid  equilibrium Résumé : The Elliott−Suresh−Donohue (ESD) equation of state (EOS) is extended to dipolar systems by adding a contribution as perturbation to the Helmholtz energy of the system. The polar contribution is based on the Padé approximation for square-well (SW) reference potential. Pure compound parameters of the new equation were regressed by vapor pressure and saturated density analyses. The parameters were then generalized for nonassociating compounds based on the data for 38 slightly polar substances, mostly including hydrocarbons. Using the polar perturbation term, the accuracy of the ESD EOS to predict saturation properties of pure components is improved in both generalized (nonassociating) and nongeneralized (associating) forms. The proposed model is applied to vapor−liquid equilibrium (VLE) and liquid−liquid equilibrium (LLE) in binary polar systems including associating compounds. Using the polar contribution, the required binary interaction parameter was decreased in comparison with the ESD EOS. By some illustrations, it is demonstrated that the polar perturbation term improves the accuracy and applicability of the ESD EOS. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800689f

Modeling CO2 solubility in aqueous N - methyldiethanolamine solution by electrolyte modified peng – robinson plus association equation of state / Ali T. Zoghi in Industrial & engineering chemistry research, Vol. 51 N° 29 (Juillet 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 29 (Juillet 2012) . - pp. 9875-9885 Titre : Modeling CO2 solubility in aqueous N - methyldiethanolamine solution by electrolyte modified peng – robinson plus association equation of state Type de document : texte imprimé Auteurs : Ali T. Zoghi, Auteur ; Farzaneh Feyzi, Auteur ; Mohammad R. Dehghani, Auteur Année de publication : 2012 Article en page(s) : pp. 9875-9885 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Thermodynamic  properties  Equations  of  state  Electrolyte  Solubility  Carbon  dioxide  Modeling Résumé : In the present work, the electrolyte equation of state proposed by Huttenhuis et al. [Fluid Phase Equilibria 2008, 264, 99―112] is improved to describe the solubility of carbon dioxide in aqueous solutions of N-methyldiethanolamine (MDEA) in wide ranges of concentration, pressure, temperature, and acid gas loading. The molecular part of the equation is based on the modified Peng―Robinson Plus Association equation of state (mPR-CPA EoS) proposed by Zoghi et al. [J. Pet. Sci. Eng. 2011, 78, 109―118]. To account for the presence of ions, three contributions are added to the mPR-CPA EoS to describe short-range interactions, long-range interactions, and the Born term. The same EoS is used for both vapor and liquid phases. A consistent database including 567 experimental data points is utilized in this study. In the first step of modeling the parameters of the EoS have been tuned by regression to the vapor pressure and saturated liquid density experimental data for associating pure components (i.e., water and MDEA). In the next step, the vapor―liquid equilibrium calculations were carried out for adjusting the molecular binary interaction parameters. These parameters are optimized for binary subsystems including H2O―CO2, CO2― MDEA, and H2O―MDEA. Finally, the binary interaction parameters between ionic and molecular species are tuned via the simultaneous vapor—liquid and chemical reaction equilibrium calculations. The results show that the proposed model is able to improve the precision of prediction of the solubility of CO2 in aqueous MDEA solution by more than 6.7% in comparison with that of Huttenhuis et al. [Fluid Phase Equilibria 2008, 264, 99―112] in a wide range of pressures, temperatures, acid gas loadings, and aqueous MDEA concentrations. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26184966 [article] Modeling CO2 solubility in aqueous N - methyldiethanolamine solution by electrolyte modified peng – robinson plus association equation of state [texte imprimé] / Ali T. Zoghi, Auteur ; Farzaneh Feyzi, Auteur ; Mohammad R. Dehghani, Auteur . - 2012 . - pp. 9875-9885. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 29 (Juillet 2012) . - pp. 9875-9885 Mots-clés : Thermodynamic  properties  Equations  of  state  Electrolyte  Solubility  Carbon  dioxide  Modeling Résumé : In the present work, the electrolyte equation of state proposed by Huttenhuis et al. [Fluid Phase Equilibria 2008, 264, 99―112] is improved to describe the solubility of carbon dioxide in aqueous solutions of N-methyldiethanolamine (MDEA) in wide ranges of concentration, pressure, temperature, and acid gas loading. The molecular part of the equation is based on the modified Peng―Robinson Plus Association equation of state (mPR-CPA EoS) proposed by Zoghi et al. [J. Pet. Sci. Eng. 2011, 78, 109―118]. To account for the presence of ions, three contributions are added to the mPR-CPA EoS to describe short-range interactions, long-range interactions, and the Born term. The same EoS is used for both vapor and liquid phases. A consistent database including 567 experimental data points is utilized in this study. In the first step of modeling the parameters of the EoS have been tuned by regression to the vapor pressure and saturated liquid density experimental data for associating pure components (i.e., water and MDEA). In the next step, the vapor―liquid equilibrium calculations were carried out for adjusting the molecular binary interaction parameters. These parameters are optimized for binary subsystems including H2O―CO2, CO2― MDEA, and H2O―MDEA. Finally, the binary interaction parameters between ionic and molecular species are tuned via the simultaneous vapor—liquid and chemical reaction equilibrium calculations. The results show that the proposed model is able to improve the precision of prediction of the solubility of CO2 in aqueous MDEA solution by more than 6.7% in comparison with that of Huttenhuis et al. [Fluid Phase Equilibria 2008, 264, 99―112] in a wide range of pressures, temperatures, acid gas loadings, and aqueous MDEA concentrations. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26184966