Documents disponibles écrits par cet auteur

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

Capabilities and limitations of an association theory for chemicals in liquid or supercritical solvents / Ioannis Tsivintzelis in Industrial & engineering chemistry research, Vol. 51 N° 41 (Octobre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13496–13517 Titre : Capabilities and limitations of an association theory for chemicals in liquid or supercritical solvents Type de document : texte imprimé Auteurs : Ioannis Tsivintzelis, Auteur ; Georgios M. Kontogeorgis, Auteur Année de publication : 2012 Article en page(s) : pp. 13496–13517 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Liquid  solvents Résumé : The cubic-plus-association (CPA) model is an equation of state (EoS) that combines the Soave–Redlich–Kwong (SRK) equation with the association term from Wertheim’s theory as used in statistical associating fluid theory (SAFT). In the form used here, the CPA EoS does not include separate terms for the polar and quadrupolar contributions. The capabilities and limitations of the CPA model when it is applied to mixtures with nonpolar and polar chemicals, as well as associating (hydrogen-bonding) compounds are illustrated. Three case studies are considered, all of which are of industrial relevance. The capabilities of the model are illustrated in the first two case studies: the phase behavior of mixtures used in the oxidation of 2-octanol in supercritical CO2 and the investigation of systems containing acetone, methanol, water, chloroform, and methyl acetate. In each case, both correlations of vapor–liquid and liquid–liquid equilibria for binary systems and predictions for multicomponent mixtures are presented. Finally, the limitations of the CPA model are illustrated in the last case study, which focuses on the modeling of mixtures containing aromatic acids, such as benzoic and terephthalic acid. We also include a detailed discussion of the capabilities and limitations of the model in context and related to previous investigations. Finally, results are compared to observations from studies with other association models. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie301388d [article] Capabilities and limitations of an association theory for chemicals in liquid or supercritical solvents [texte imprimé] / Ioannis Tsivintzelis, Auteur ; Georgios M. Kontogeorgis, Auteur . - 2012 . - pp. 13496–13517. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 41 (Octobre 2012) . - pp. 13496–13517 Mots-clés : Liquid  solvents Résumé : The cubic-plus-association (CPA) model is an equation of state (EoS) that combines the Soave–Redlich–Kwong (SRK) equation with the association term from Wertheim’s theory as used in statistical associating fluid theory (SAFT). In the form used here, the CPA EoS does not include separate terms for the polar and quadrupolar contributions. The capabilities and limitations of the CPA model when it is applied to mixtures with nonpolar and polar chemicals, as well as associating (hydrogen-bonding) compounds are illustrated. Three case studies are considered, all of which are of industrial relevance. The capabilities of the model are illustrated in the first two case studies: the phase behavior of mixtures used in the oxidation of 2-octanol in supercritical CO2 and the investigation of systems containing acetone, methanol, water, chloroform, and methyl acetate. In each case, both correlations of vapor–liquid and liquid–liquid equilibria for binary systems and predictions for multicomponent mixtures are presented. Finally, the limitations of the CPA model are illustrated in the last case study, which focuses on the modeling of mixtures containing aromatic acids, such as benzoic and terephthalic acid. We also include a detailed discussion of the capabilities and limitations of the model in context and related to previous investigations. Finally, results are compared to observations from studies with other association models. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie301388d

Comparison of the debye – hückel and the mean spherical approximation theories for electrolyte solutions / Bjorn Maribo-Mogensen in Industrial & engineering chemistry research, Vol. 51 N° 14 (Avril 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 14 (Avril 2012) . - pp. 5353-5363 Titre : Comparison of the debye – hückel and the mean spherical approximation theories for electrolyte solutions Type de document : texte imprimé Auteurs : Bjorn Maribo-Mogensen, Auteur ; Georgios M. Kontogeorgis, Auteur ; Kaj Thomsen, Auteur Année de publication : 2012 Article en page(s) : pp. 5353-5363 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Electrolyte  solution  Approximation Résumé : The thermodynamics of electrolyte solutions has been investigated by many scientists throughout the last century. While several theories have been presented, the most popular models for the electrostatic interactions are based on the Debye-Hückel and mean spherical approximation (MSA) theories. In this paper we investigate the differences between the Debye-Hückel and the MSA theories, and comparisons of the numerical results for the Helmholtz energy and its derivatives with respect to temperature, volume and composition are presented. The investigation shows that the nonrestricted primitive MSA theory performs similarly to Debye―Hückel, despite the differences in the derivation. We furthermore show that the static permittivity is a key parameter for both models and that in many cases it completely dominates the results obtained from the two models. Consequently, we conclude that the simpler Debye―Hückel theory may be used in connection with electrolyte equations of state without loss of accuracy. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25783445 [article] Comparison of the debye – hückel and the mean spherical approximation theories for electrolyte solutions [texte imprimé] / Bjorn Maribo-Mogensen, Auteur ; Georgios M. Kontogeorgis, Auteur ; Kaj Thomsen, Auteur . - 2012 . - pp. 5353-5363. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 14 (Avril 2012) . - pp. 5353-5363 Mots-clés : Electrolyte  solution  Approximation Résumé : The thermodynamics of electrolyte solutions has been investigated by many scientists throughout the last century. While several theories have been presented, the most popular models for the electrostatic interactions are based on the Debye-Hückel and mean spherical approximation (MSA) theories. In this paper we investigate the differences between the Debye-Hückel and the MSA theories, and comparisons of the numerical results for the Helmholtz energy and its derivatives with respect to temperature, volume and composition are presented. The investigation shows that the nonrestricted primitive MSA theory performs similarly to Debye―Hückel, despite the differences in the derivation. We furthermore show that the static permittivity is a key parameter for both models and that in many cases it completely dominates the results obtained from the two models. Consequently, we conclude that the simpler Debye―Hückel theory may be used in connection with electrolyte equations of state without loss of accuracy. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25783445

Industrial requirements for thermodynamics and transport properties / Eric Hendriks in Industrial & engineering chemistry research, Vol. 49 N° 22 (Novembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 22 (Novembre 2010) . - pp. 11131–11141 Titre : Industrial requirements for thermodynamics and transport properties Type de document : texte imprimé Auteurs : Eric Hendriks, Auteur ; Georgios M. Kontogeorgis, Auteur ; Ralf Dohrn, Auteur Année de publication : 2011 Article en page(s) : pp. 11131–11141 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Thermodynamics  Transport  properties Résumé : This work reports the results of an investigation on industrial requirements for thermodynamic and transport properties carried out by the Working Party on Thermodynamic and Transport properties (http://www.wp-ttp.dk/) of the European Federation of Chemical Engineering, EFCE (http://www.efce.info/). A carefully designed questionnaire was sent to a number of key technical people in companies in the oil and gas, chemicals, and pharmaceutical/biotechnology sectors. Twenty-eight companies have provided answers which formed the basis for the analysis presented here. A number of previous reviews, specifically addressed to or written by industrial colleagues, are discussed initially. This provides the context of the survey and material with which the results of the survey can be compared. The results of the survey have been divided into the themes: data, models, systems, properties, education, and collaboration. The main results are as follows. There is (still) an acute need for accurate, reliable, and thermodynamically consistent experimental data. Quality is more important than quantity. Similarly, there is a great need for reliable predictive, rather than correlative, models covering a wide range of compositions, temperatures, and pressures and capable of predicting primary (phase equilibrium) and secondary (enthalpy, heat capacity, etc.) properties. It is clear that the ideal of a single model covering all requirements is not achievable, but there is a consensus that this ideal should still provide the direction for future development. The use of new methods, such as SAFT, is increasing, but they are not yet in position to replace traditional methods such as cubic equations of state (especially in oil and gas industry) and the UNIFAC group contribution approach. A common problem with novel methods is lack of standardization, reference data, and correct and transparent implementations, especially in commercially available simulation programs. The survey indicates a great variety of systems where further work is required. For instance, for electrolyte systems better models are needed, capable of describing all types of phase behavior and mixtures with other types of components. There is also a lack of data and methods for larger complex molecules. Compared with the previous reviews, complex mixtures containing carbon dioxide associated with a wide range of applications, such as capture, transport, and storage are becoming interesting to a number of survey participants. Despite the academic success of molecular simulation techniques, the survey does not indicate great interest in it or its future development. Algorithms appear to be a neglected area, but improvements are still needed especially for multiphase reactive systems (simultaneous chemical and physical equilibrium). Education in thermodynamics is perceived as key, for the future application of thermodynamics in the industry. A number of suggestions for improvement were made at all three levels (undergraduate, postgraduate, and professional development) indicating that the education is correctly perceived as an ongoing process. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101231b [article] Industrial requirements for thermodynamics and transport properties [texte imprimé] / Eric Hendriks, Auteur ; Georgios M. Kontogeorgis, Auteur ; Ralf Dohrn, Auteur . - 2011 . - pp. 11131–11141. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 22 (Novembre 2010) . - pp. 11131–11141 Mots-clés : Thermodynamics  Transport  properties Résumé : This work reports the results of an investigation on industrial requirements for thermodynamic and transport properties carried out by the Working Party on Thermodynamic and Transport properties (http://www.wp-ttp.dk/) of the European Federation of Chemical Engineering, EFCE (http://www.efce.info/). A carefully designed questionnaire was sent to a number of key technical people in companies in the oil and gas, chemicals, and pharmaceutical/biotechnology sectors. Twenty-eight companies have provided answers which formed the basis for the analysis presented here. A number of previous reviews, specifically addressed to or written by industrial colleagues, are discussed initially. This provides the context of the survey and material with which the results of the survey can be compared. The results of the survey have been divided into the themes: data, models, systems, properties, education, and collaboration. The main results are as follows. There is (still) an acute need for accurate, reliable, and thermodynamically consistent experimental data. Quality is more important than quantity. Similarly, there is a great need for reliable predictive, rather than correlative, models covering a wide range of compositions, temperatures, and pressures and capable of predicting primary (phase equilibrium) and secondary (enthalpy, heat capacity, etc.) properties. It is clear that the ideal of a single model covering all requirements is not achievable, but there is a consensus that this ideal should still provide the direction for future development. The use of new methods, such as SAFT, is increasing, but they are not yet in position to replace traditional methods such as cubic equations of state (especially in oil and gas industry) and the UNIFAC group contribution approach. A common problem with novel methods is lack of standardization, reference data, and correct and transparent implementations, especially in commercially available simulation programs. The survey indicates a great variety of systems where further work is required. For instance, for electrolyte systems better models are needed, capable of describing all types of phase behavior and mixtures with other types of components. There is also a lack of data and methods for larger complex molecules. Compared with the previous reviews, complex mixtures containing carbon dioxide associated with a wide range of applications, such as capture, transport, and storage are becoming interesting to a number of survey participants. Despite the academic success of molecular simulation techniques, the survey does not indicate great interest in it or its future development. Algorithms appear to be a neglected area, but improvements are still needed especially for multiphase reactive systems (simultaneous chemical and physical equilibrium). Education in thermodynamics is perceived as key, for the future application of thermodynamics in the industry. A number of suggestions for improvement were made at all three levels (undergraduate, postgraduate, and professional development) indicating that the education is correctly perceived as an ongoing process. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101231b

Modeling of the thermodynamics of the acetic acid−water mixture using the cubic-plus-association equation of state / Martin P. Breil in Industrial & engineering chemistry research, Vol. 50 N° 9 (Mai 2011) 

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

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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) 

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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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Thermodynamics of triethylene glycol and tetraethylene glycol containing systems described by the cubic-plus-association equation of state / Martin P. Breil in Industrial & engineering chemistry research, Vol. 48 N° 11 (Juin 2009) 

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Thirty years with EoS / GE models — what have we learned? / Georgios M. Kontogeorgis in Industrial & engineering chemistry research, Vol. 51 N° 11 (Mars 2012) 

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