Documents disponibles écrits par cet auteur

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

Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 1. vapor-liquid equilibria / Andreas Grenner 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. 5636–5650 Titre : Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 1. vapor-liquid equilibria Type de document : texte imprimé Auteurs : Andreas Grenner, Auteur ; Ioannis Tsivintzelis, Auteur ; Ioannis G. Economou, Auteur Année de publication : 2008 Article en page(s) : p. 5636–5650 Note générale : Bibliogr. p. 5649-5650 Langues : Anglais (eng) Mots-clés : Nonrandom  hydrogen  bonding  --  vapor−liquid  equilibrium  models;  Perturbed-chain-statistical  associating  fluid  theory Résumé : A standard database for the validation of vapor-liquid equilibrium (VLE) models was used to evaluate prediction and correlation accuracy of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (PC-SAFT). Pure-component parameters for the models were taken from literature or estimated in this work. Generalized pure-component parameters were fitted to pure-component vapor-pressure and liquid-density data. For the majority of the mixtures examined, satisfactory results were obtained. For a number of mixtures, different modeling approaches were applied to improve the results, such as incorporation of cross-association between nonself-associating fluids or induced association for mixtures of polar nonassociating and self-associating fluids. For both models, the overall deviations from experimental data are similar, and none of the models is found to be overall superior over the other. However, for specific mixtures, one model often performs better than the other. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071381t [article] Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 1. vapor-liquid equilibria [texte imprimé] / Andreas Grenner, Auteur ; Ioannis Tsivintzelis, Auteur ; Ioannis G. Economou, Auteur . - 2008 . - p. 5636–5650. Bibliogr. p. 5649-5650 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5636–5650 Mots-clés : Nonrandom  hydrogen  bonding  --  vapor−liquid  equilibrium  models;  Perturbed-chain-statistical  associating  fluid  theory Résumé : A standard database for the validation of vapor-liquid equilibrium (VLE) models was used to evaluate prediction and correlation accuracy of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (PC-SAFT). Pure-component parameters for the models were taken from literature or estimated in this work. Generalized pure-component parameters were fitted to pure-component vapor-pressure and liquid-density data. For the majority of the mixtures examined, satisfactory results were obtained. For a number of mixtures, different modeling approaches were applied to improve the results, such as incorporation of cross-association between nonself-associating fluids or induced association for mixtures of polar nonassociating and self-associating fluids. For both models, the overall deviations from experimental data are similar, and none of the models is found to be overall superior over the other. However, for specific mixtures, one model often performs better than the other. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071381t

Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 2. liquid-liquid equilibria and prediction of monomer fraction in hydrogen bonding systems / Ioannis Tsivintzelis in Industrial & engineering chemistry research, Vol. 48 N° 16 (Août 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 16 (Août 2009) . - pp. 7860–7860 Titre : Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 2. liquid-liquid equilibria and prediction of monomer fraction in hydrogen bonding systems Type de document : texte imprimé Auteurs : Ioannis Tsivintzelis, Auteur ; Andreas Grenner, Auteur ; Ioannis G. Economou, Auteur Année de publication : 2009 Article en page(s) : pp. 7860–7860 Note générale : Chemical engineering Langues : Anglais (eng) Note de contenu : Assition and corrections of article Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 2. liquid-liquid equilibria and prediction of monomer fraction in hydrogen bonding systems Vol. 47 N° 15/ 2008 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901084h [article] Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 2. liquid-liquid equilibria and prediction of monomer fraction in hydrogen bonding systems [texte imprimé] / Ioannis Tsivintzelis, Auteur ; Andreas Grenner, Auteur ; Ioannis G. Economou, Auteur . - 2009 . - pp. 7860–7860. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 16 (Août 2009) . - pp. 7860–7860 Note de contenu : Assition and corrections of article Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 2. liquid-liquid equilibria and prediction of monomer fraction in hydrogen bonding systems Vol. 47 N° 15/ 2008 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901084h

Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 2. liquid-liquid equilibria and prediction of monomer fraction in hydrogen bonding systems / Ioannis Tsivintzelis 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. 5651–5659 Titre : Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 2. liquid-liquid equilibria and prediction of monomer fraction in hydrogen bonding systems Type de document : texte imprimé Auteurs : Ioannis Tsivintzelis, Auteur ; Andreas Grenner, Auteur Année de publication : 2008 Article en page(s) : p. 5651–5659 Note générale : Bibliogr. p. 5658-5659 Langues : Anglais (eng) Mots-clés : Nonrandom  hydrogen  bonding  theory;  Simplified  perturbed-chain-statistical  associating  fluid  theory;  Liquid-liquid  equilibria  model; Résumé : Two statistical thermodynamic models, the nonrandom hydrogen bonding (NRHB) theory, which is a compressible lattice model, and the simplified perturbed-chain−statistical associating fluid theory (sPC-SAFT), which is based on Wertheim’s perturbation theory, were used to model liquid−liquid equilibria and predict the fraction of non-hydrogen bonded molecules in various hydrogen bonding mixtures. Carefully selected binary mixtures, which include water−hydrocarbon, 1-alkanol−hydrocarbon, water−1-alkanol, and glycol−hydrocarbon, were used to benchmark the accuracy of the models. Both models yielded satisfactory and often very similar results for the phase behavior of the investigated mixtures. sPC-SAFT yielded more accurate predictions, while NRHB yielded more accurate correlations, in mixtures of water with normal alkanes and cycloalkanes. In water−aromatic hydrocarbon mixtures, satisfactory correlations were obtained only when solvation was accounted for. Both models resulted in satisfactory correlations for all other mixtures, while for specific mixtures, one model may perform better than the other. Finally, both models, despite that they are based on totally different approaches for the treatment of hydrogen bonding, yielded similar predictions for the fraction of non-hydrogen bonded molecules (monomer fraction) in pure 1-alkanols and in 1-alkanol−n-hexane mixtures. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071382l#afn1 [article] Evaluation of the nonrandom hydrogen bonding (NRHB) theory and the simplified perturbed-chain-statistical associating fluid theory (sPC-SAFT). 2. liquid-liquid equilibria and prediction of monomer fraction in hydrogen bonding systems [texte imprimé] / Ioannis Tsivintzelis, Auteur ; Andreas Grenner, Auteur . - 2008 . - p. 5651–5659. Bibliogr. p. 5658-5659 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5651–5659 Mots-clés : Nonrandom  hydrogen  bonding  theory;  Simplified  perturbed-chain-statistical  associating  fluid  theory;  Liquid-liquid  equilibria  model; Résumé : Two statistical thermodynamic models, the nonrandom hydrogen bonding (NRHB) theory, which is a compressible lattice model, and the simplified perturbed-chain−statistical associating fluid theory (sPC-SAFT), which is based on Wertheim’s perturbation theory, were used to model liquid−liquid equilibria and predict the fraction of non-hydrogen bonded molecules in various hydrogen bonding mixtures. Carefully selected binary mixtures, which include water−hydrocarbon, 1-alkanol−hydrocarbon, water−1-alkanol, and glycol−hydrocarbon, were used to benchmark the accuracy of the models. Both models yielded satisfactory and often very similar results for the phase behavior of the investigated mixtures. sPC-SAFT yielded more accurate predictions, while NRHB yielded more accurate correlations, in mixtures of water with normal alkanes and cycloalkanes. In water−aromatic hydrocarbon mixtures, satisfactory correlations were obtained only when solvation was accounted for. Both models resulted in satisfactory correlations for all other mixtures, while for specific mixtures, one model may perform better than the other. Finally, both models, despite that they are based on totally different approaches for the treatment of hydrogen bonding, yielded similar predictions for the fraction of non-hydrogen bonded molecules (monomer fraction) in pure 1-alkanols and in 1-alkanol−n-hexane mixtures. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071382l#afn1

Phase equilibria of mixtures containing organic sulfur species (OSS) and water / hydrocarbons / Javeed A. Awan in Industrial & engineering chemistry research, Vol. 49 N° 24 (Décembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 24 (Décembre 2010) . - pp. 12718–12725 Titre : Phase equilibria of mixtures containing organic sulfur species (OSS) and water / hydrocarbons : VLE measurements and modeling using the cubic - plus - association equation of state Type de document : texte imprimé Auteurs : Javeed A. Awan, Auteur ; Ioannis Tsivintzelis, Auteur ; Martin P. Breil, Auteur Année de publication : 2011 Article en page(s) : pp. 12718–12725 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Organic  sulfur  Hydrocarbons Résumé : We report new vapor−liquid equilibrium (VLE) data for dimethyl sulfide (DMS) in pure water, performed at three temperatures (303, 330, and 362 K) in the 1−8 MPa pressure range. The total system pressure was maintained introducing CH4. The inlet mole fraction of DMS was the same in all experiments, around 1.5 × 10−3 in the liquid phase. A “static-analytic” method was used for performing all of the measurements. The objective is to provide experimental VLE data for the dimethyl sulfide + CH4 + water system, for which no data are available in the open literature. These data will allow industry to model sulfur emissions. The new VLE data as well as the VLE data of some binary systems from the literature containing organic sulfur species + hydrocarbon, organic sulfur species + water, and some ternary systems containing organic sulfur species in hydrocarbons and water have been modeled successfully with the cubic-plus-association (CPA) equation of state. Useful remarks are presented about the application of Henry’s constant values to estimate binary interaction parameters of the CPA EoS for the description of whole vapor−liquid equilibria. The results using CPA EoS show that the cross association interactions in the methyl mercaptan + water system and ethyl mercaptan + water system should be considered. In aqueous mixtures of higher mercaptans, the consideration of such interactions does not improve the calculations, indicating that they are rather weak. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101470b [article] Phase equilibria of mixtures containing organic sulfur species (OSS) and water / hydrocarbons : VLE measurements and modeling using the cubic - plus - association equation of state [texte imprimé] / Javeed A. Awan, Auteur ; Ioannis Tsivintzelis, Auteur ; Martin P. Breil, Auteur . - 2011 . - pp. 12718–12725. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 24 (Décembre 2010) . - pp. 12718–12725 Mots-clés : Organic  sulfur  Hydrocarbons Résumé : We report new vapor−liquid equilibrium (VLE) data for dimethyl sulfide (DMS) in pure water, performed at three temperatures (303, 330, and 362 K) in the 1−8 MPa pressure range. The total system pressure was maintained introducing CH4. The inlet mole fraction of DMS was the same in all experiments, around 1.5 × 10−3 in the liquid phase. A “static-analytic” method was used for performing all of the measurements. The objective is to provide experimental VLE data for the dimethyl sulfide + CH4 + water system, for which no data are available in the open literature. These data will allow industry to model sulfur emissions. The new VLE data as well as the VLE data of some binary systems from the literature containing organic sulfur species + hydrocarbon, organic sulfur species + water, and some ternary systems containing organic sulfur species in hydrocarbons and water have been modeled successfully with the cubic-plus-association (CPA) equation of state. Useful remarks are presented about the application of Henry’s constant values to estimate binary interaction parameters of the CPA EoS for the description of whole vapor−liquid equilibria. The results using CPA EoS show that the cross association interactions in the methyl mercaptan + water system and ethyl mercaptan + water system should be considered. In aqueous mixtures of higher mercaptans, the consideration of such interactions does not improve the calculations, indicating that they are rather weak. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie101470b

Vapor – liquid – liquid equilibrium measurements and modeling of the Methanethiol + Methane + Water ternary system at 304, 334, and 364 K / Javeed A. Awan in Industrial & engineering chemistry research, Vol. 51 N° 35 (Septembre 2012) 

Permalink