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Phase equilibrium modelling for mixtures with acetic acid using an association equation of state / Nuria Muro-Suné, in Industrial & engineering chemistry research, Vol. 47 n°15 (Août 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5660–5668 Titre : Phase equilibrium modelling for mixtures with acetic acid using an association equation of state Type de document : texte imprimé Auteurs : Nuria Muro-Suné,, Auteur ; Georgios M. Kontogeorgis, Auteur ; Nicolas von Solms, Auteur ; Michael L. Michelsen, Auteur Année de publication : 2008 Article en page(s) : p. 5660–5668 Note générale : Bibliogr. p. 5668 Langues : Anglais (eng) Mots-clés : Acetic  acid;  Equation  of  state Résumé : Acetic acid is a very important compound in the chemical industry with applications both as solvent and intermediate in the production of, e.g., polyesters. The design of these processes requires knowledge of the phase equilibria of mixtures containing acetic acid and a wide variety of compounds over extended temperature and pressure ranges. From the scientific point of view, modeling of such equilibria is challenging because of the complex association and solvation phenomena present. In this work, a previously developed association equation of state (cubic-plus-association, CPA) is applied to a wide variety of mixtures containing acetic acid, including gas solubilities, cross-associating systems (with water and alcohols), and polar chemicals like acetone and esters. Vapor−liquid and liquid−liquid equilibria are considered for both binary and ternary mixtures. With the exception of a somewhat inferior performance for the water−acetic acid VLE, which does not seem to affect substantially the performance for the multicomponent systems studied, CPA performs satisfactorily in most cases, using a single interaction parameter over extensive temperature ranges. For accurate description of water−acetic acid, use of the Huron−Vidal mixing rule for the energy parameter of CPA can yield a satisfactory correlation at the cost of more interaction parameters. En ligne : pubs.acs.org/doi/abs/10.1021/ie071205k [article] Phase equilibrium modelling for mixtures with acetic acid using an association equation of state [texte imprimé] / Nuria Muro-Suné,, Auteur ; Georgios M. Kontogeorgis, Auteur ; Nicolas von Solms, Auteur ; Michael L. Michelsen, Auteur . - 2008 . - p. 5660–5668. Bibliogr. p. 5668 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5660–5668 Mots-clés : Acetic  acid;  Equation  of  state Résumé : Acetic acid is a very important compound in the chemical industry with applications both as solvent and intermediate in the production of, e.g., polyesters. The design of these processes requires knowledge of the phase equilibria of mixtures containing acetic acid and a wide variety of compounds over extended temperature and pressure ranges. From the scientific point of view, modeling of such equilibria is challenging because of the complex association and solvation phenomena present. In this work, a previously developed association equation of state (cubic-plus-association, CPA) is applied to a wide variety of mixtures containing acetic acid, including gas solubilities, cross-associating systems (with water and alcohols), and polar chemicals like acetone and esters. Vapor−liquid and liquid−liquid equilibria are considered for both binary and ternary mixtures. With the exception of a somewhat inferior performance for the water−acetic acid VLE, which does not seem to affect substantially the performance for the multicomponent systems studied, CPA performs satisfactorily in most cases, using a single interaction parameter over extensive temperature ranges. For accurate description of water−acetic acid, use of the Huron−Vidal mixing rule for the energy parameter of CPA can yield a satisfactory correlation at the cost of more interaction parameters. En ligne : pubs.acs.org/doi/abs/10.1021/ie071205k

A predictive group-contribution simplified PC-SAFT equation of state / Amra Tihic in Industrial & engineering chemistry research, Vol. 47 n°15 (Août 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5092–5101 Titre : A predictive group-contribution simplified PC-SAFT equation of state : application to polymer systems Type de document : texte imprimé Auteurs : Amra Tihic, Auteur ; Georgios M. Kontogeorgis, Auteur ; Nicolas von Solms, Auteur ; Michael L. Michelsen, Auteur Année de publication : 2008 Article en page(s) : p. 5092–5101 Note générale : Bibliogr. 5100-5101 Langues : Anglais (eng) Mots-clés : Group-contribution  method;  Equation  of  state;  Polymer  parameters Résumé : A group-contribution (GC) method is coupled with the molecular-based perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) to predict its characteristic pure compound parameters. The estimation of group contributions for the parameters is based on a parameter database of 400 low-molecular-weight compounds estimated by fitting experimental vapor pressures and liquid densities. The method has been successfully used for estimating the PC-SAFT parameters for common polymers. Specifically, using the new polymer parameters as calculated from the proposed GC scheme, the simplified PC-SAFT yields rather good predictions of polymer densities and gives promising modeling results of various binary polymer mixtures exhibiting both vapor-liquid and liquid-liquid phase equilibria. In summary, the data required for calculating polymer phase equilibria with the proposed method are the molecular structure of the polymer of interest in terms of functional groups and a single binary interaction parameter for accurate mixture calculations. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie0710768 [article] A predictive group-contribution simplified PC-SAFT equation of state : application to polymer systems [texte imprimé] / Amra Tihic, Auteur ; Georgios M. Kontogeorgis, Auteur ; Nicolas von Solms, Auteur ; Michael L. Michelsen, Auteur . - 2008 . - p. 5092–5101. Bibliogr. 5100-5101 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5092–5101 Mots-clés : Group-contribution  method;  Equation  of  state;  Polymer  parameters Résumé : A group-contribution (GC) method is coupled with the molecular-based perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) to predict its characteristic pure compound parameters. The estimation of group contributions for the parameters is based on a parameter database of 400 low-molecular-weight compounds estimated by fitting experimental vapor pressures and liquid densities. The method has been successfully used for estimating the PC-SAFT parameters for common polymers. Specifically, using the new polymer parameters as calculated from the proposed GC scheme, the simplified PC-SAFT yields rather good predictions of polymer densities and gives promising modeling results of various binary polymer mixtures exhibiting both vapor-liquid and liquid-liquid phase equilibria. In summary, the data required for calculating polymer phase equilibria with the proposed method are the molecular structure of the polymer of interest in terms of functional groups and a single binary interaction parameter for accurate mixture calculations. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie0710768