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Absorber model for CO2 capture by monoethanolamine / Leila Faramarzi in Industrial & engineering chemistry research, Vol. 49 N° 8 (Avril 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 8 (Avril 2010) . - pp. 3751–3759 Titre : Absorber model for CO2 capture by monoethanolamine Type de document : texte imprimé Auteurs : Leila Faramarzi, Auteur ; Georgios M. Kontogeorgis, Auteur ; Michael L. Michelsen, Auteur Année de publication : 2010 Article en page(s) : pp. 3751–3759 Note générale : Industrial Chemistry Langues : Anglais (eng) Mots-clés : Absorber  Model  CO2  Capture  Monoethanolamine Résumé : The rate-based steady-state model proposed by Gabrielsen et al. (Gabrielsen, J.; Michelsen, M. L.; Kontogeorgis, G. M.; Stenby, E. H. AIChE J. 2006, 52, 10, 3443−3451) for the design of the CO2−2-amino-2-methyl-propanol absorbers is adopted and improved for the design of the CO2−monoethanolamine absorber. The influence of the application of different mass transfer correlations on the model’s performance is investigated. Analytical expressions for the calculation of the enhancement factor for the second order as well as the pseudo-first-order reaction regime are integrated in the model, and their impact on the model’s prediction is compared. The model has been successfully applied to CO2 absorber packed columns and validated against pilot plant data with good agreement. ISSN : 0888-5885 En ligne : Absorber Model for CO2 Capture by Monoethanolamine [article] Absorber model for CO2 capture by monoethanolamine [texte imprimé] / Leila Faramarzi, Auteur ; Georgios M. Kontogeorgis, Auteur ; Michael L. Michelsen, Auteur . - 2010 . - pp. 3751–3759. Industrial Chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 8 (Avril 2010) . - pp. 3751–3759 Mots-clés : Absorber  Model  CO2  Capture  Monoethanolamine Résumé : The rate-based steady-state model proposed by Gabrielsen et al. (Gabrielsen, J.; Michelsen, M. L.; Kontogeorgis, G. M.; Stenby, E. H. AIChE J. 2006, 52, 10, 3443−3451) for the design of the CO2−2-amino-2-methyl-propanol absorbers is adopted and improved for the design of the CO2−monoethanolamine absorber. The influence of the application of different mass transfer correlations on the model’s performance is investigated. Analytical expressions for the calculation of the enhancement factor for the second order as well as the pseudo-first-order reaction regime are integrated in the model, and their impact on the model’s prediction is compared. The model has been successfully applied to CO2 absorber packed columns and validated against pilot plant data with good agreement. ISSN : 0888-5885 En ligne : Absorber Model for CO2 Capture by Monoethanolamine

Application of simplified PC - SAFT to glycol ethers / Ane S. Avlund in Industrial & engineering chemistry research, Vol. 51 N° 1 (Janvier 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 1 (Janvier 2012) . - pp. 547–555 Titre : Application of simplified PC - SAFT to glycol ethers Type de document : texte imprimé Auteurs : Ane S. Avlund, Auteur ; Georgios M. Kontogeorgis, Auteur ; Michael L. Michelsen, Auteur Année de publication : 2012 Article en page(s) : pp. 547–555 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Glycol  ethers  Methoxyethanol  Ethoxyethanol Résumé : The simplified PC-SAFT (sPC-SAFT) equation of state is applied for binary glycol ether-containing mixtures, and it is investigated how the results are influenced by inclusion of intramolecular association in the association theory. Three different glycol ethers are examined: 2-methoxyethanol, 2-ethoxyethanol, and 2-butoxyethanol. Vapor–liquid and liquid–liquid equilibria of miscible and immiscible, self- and cross-associating mixtures are considered, including the closed-loop liquid–liquid equilibrium of 2-butoxyethanol–water. The results are finally compared to other association models. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2011406 [article] Application of simplified PC - SAFT to glycol ethers [texte imprimé] / Ane S. Avlund, Auteur ; Georgios M. Kontogeorgis, Auteur ; Michael L. Michelsen, Auteur . - 2012 . - pp. 547–555. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 1 (Janvier 2012) . - pp. 547–555 Mots-clés : Glycol  ethers  Methoxyethanol  Ethoxyethanol Résumé : The simplified PC-SAFT (sPC-SAFT) equation of state is applied for binary glycol ether-containing mixtures, and it is investigated how the results are influenced by inclusion of intramolecular association in the association theory. Three different glycol ethers are examined: 2-methoxyethanol, 2-ethoxyethanol, and 2-butoxyethanol. Vapor–liquid and liquid–liquid equilibria of miscible and immiscible, self- and cross-associating mixtures are considered, including the closed-loop liquid–liquid equilibrium of 2-butoxyethanol–water. The results are finally compared to other association models. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2011406

Automated generation of phase diagrams for binary systems with azeotropic behavior / Martín Cismondi in Industrial & engineering chemistry research, Vol. 47 N° 23 (Décembre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 N° 23 (Décembre 2008) . - p. 9728–9743 Titre : Automated generation of phase diagrams for binary systems with azeotropic behavior Type de document : texte imprimé Auteurs : Martín Cismondi, Auteur ; Michael L. Michelsen, Auteur ; Marcelo S. Zabaloy, Auteur Année de publication : 2009 Article en page(s) : p. 9728–9743 Note générale : Chemistry engineering Langues : Anglais (eng) Mots-clés : Automated  generation  Diagrams  Azeotropic  behavior Résumé : In this work, we propose a computational strategy and methods for the automated calculation of complete loci of homogeneous azeotropy of binary mixtures and the related Pxy and Txy diagrams for models of the equation-of-state (EOS) type. The strategy consists of first finding the system’s azeotropic end points (AEPs). These can exist on vapor−liquid (VL) critical lines (CAEPs), on liquid−liquid−vapor (LLV) lines (HAEPs), and on pure-compound vapor pressure lines (PAEPs). Next, for the chosen binary system, we generate one or two azeotropic lines. Each of these lines has, as its starting point, one of the previously identified AEPs. We calculate the azeotropic lines using a numerical continuation method that solves the nonlinear azeotropic system of equations under a range of conditions and efficiently tracks entire azeotropic curves. We have integrated our strategy for calculating azeotropic lines into a general algorithm for the single-run computation of binary global phase equilibrium diagrams (GPEDs). GPEDs are defined by pure-compound, critical, LLV, and azeotropic lines. We implemented this general algorithm in the computer program GPEC (Global Phase Equilibrium Calculations), which makes it possible to evaluate, at a glance, the behavior of a given model−parameter values combination, for a chosen model and binary system. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8002914 [article] Automated generation of phase diagrams for binary systems with azeotropic behavior [texte imprimé] / Martín Cismondi, Auteur ; Michael L. Michelsen, Auteur ; Marcelo S. Zabaloy, Auteur . - 2009 . - p. 9728–9743. Chemistry engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 N° 23 (Décembre 2008) . - p. 9728–9743 Mots-clés : Automated  generation  Diagrams  Azeotropic  behavior Résumé : In this work, we propose a computational strategy and methods for the automated calculation of complete loci of homogeneous azeotropy of binary mixtures and the related Pxy and Txy diagrams for models of the equation-of-state (EOS) type. The strategy consists of first finding the system’s azeotropic end points (AEPs). These can exist on vapor−liquid (VL) critical lines (CAEPs), on liquid−liquid−vapor (LLV) lines (HAEPs), and on pure-compound vapor pressure lines (PAEPs). Next, for the chosen binary system, we generate one or two azeotropic lines. Each of these lines has, as its starting point, one of the previously identified AEPs. We calculate the azeotropic lines using a numerical continuation method that solves the nonlinear azeotropic system of equations under a range of conditions and efficiently tracks entire azeotropic curves. We have integrated our strategy for calculating azeotropic lines into a general algorithm for the single-run computation of binary global phase equilibrium diagrams (GPEDs). GPEDs are defined by pure-compound, critical, LLV, and azeotropic lines. We implemented this general algorithm in the computer program GPEC (Global Phase Equilibrium Calculations), which makes it possible to evaluate, at a glance, the behavior of a given model−parameter values combination, for a chosen model and binary system. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8002914

Modeling systems containing alkanolamines with the CPA equation of state / Ane S. Avlund in Industrial & engineering chemistry research, Vol. 47 N°19 (Octobre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 N°19 (Octobre 2008) . - p. 7441–7446 Titre : Modeling systems containing alkanolamines with the CPA equation of state Type de document : texte imprimé Auteurs : Ane S. Avlund, Auteur ; Georgios M. Kontogeorgis, Auteur ; Michael L. Michelsen, Auteur Année de publication : 2008 Article en page(s) : p. 7441–7446 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Equation  of  state  Alkanolamines  Liquid-liquid  equilibria  Vapor-liquid  equilibria Résumé : An association model, the cubic-plus-association (CPA) equation of state (EoS), is applied for the first time to a class of multifunctional compounds (alkanolamines). Three alkanolamines of practical and scientific significance are considered; monoethanolamine (MEA), diethanolamine (DEA), and methyl diethanolamine (MDEA). Vapor pressures and liquid densities, as well as solvatochromic parameters and mixture liquid−liquid equilibria (LLE) data with alkanes are used to estimate the five pure-compound parameters. Vapor−liquid equilibria (VLE) calculations for cross-associating mixtures, especially those with water, are used in the validation of the parameters. The influence on the results of the association scheme, cross-association combining rules, interaction parameters, and the data available is discussed also, in connection with other aqueous cross-associating mixtures previously studied using the CPA equation of state (alcohols, amines, and glycols). En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800040g [article] Modeling systems containing alkanolamines with the CPA equation of state [texte imprimé] / Ane S. Avlund, Auteur ; Georgios M. Kontogeorgis, Auteur ; Michael L. Michelsen, Auteur . - 2008 . - p. 7441–7446. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 N°19 (Octobre 2008) . - p. 7441–7446 Mots-clés : Equation  of  state  Alkanolamines  Liquid-liquid  equilibria  Vapor-liquid  equilibria Résumé : An association model, the cubic-plus-association (CPA) equation of state (EoS), is applied for the first time to a class of multifunctional compounds (alkanolamines). Three alkanolamines of practical and scientific significance are considered; monoethanolamine (MEA), diethanolamine (DEA), and methyl diethanolamine (MDEA). Vapor pressures and liquid densities, as well as solvatochromic parameters and mixture liquid−liquid equilibria (LLE) data with alkanes are used to estimate the five pure-compound parameters. Vapor−liquid equilibria (VLE) calculations for cross-associating mixtures, especially those with water, are used in the validation of the parameters. The influence on the results of the association scheme, cross-association combining rules, interaction parameters, and the data available is discussed also, in connection with other aqueous cross-associating mixtures previously studied using the CPA equation of state (alcohols, amines, and glycols). En ligne : http://pubs.acs.org/doi/abs/10.1021/ie800040g

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) 

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