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]  inIndustrial & 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

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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]  inIndustrial & 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 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 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

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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]  inIndustrial & 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

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Vapor-liquid equilibria in binary systems of phenol or cresols + water, + toluene, and + octane and liquid-liquid equilibria in binary systems of cresols + water / Mandy Klauck in Industrial & engineering chemistry research, Vol. 47 n°15 (Août 2008)  

Public ISBD [article]  inIndustrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5119–5126 Titre : Vapor-liquid equilibria in binary systems of phenol or cresols + water, + toluene, and + octane and liquid-liquid equilibria in binary systems of cresols + water Type de document : texte imprimé Auteurs : Mandy Klauck, Auteur ; Andreas Grenner, Auteur ; Klaus Taubert, Auteur ; Antje Martin, Auteur Année de publication : 2008 Article en page(s) : p. 5119–5126 Note générale : Bibliogr. p. 5126 Langues : Anglais (eng) Mots-clés : Binary systems -- vapor-liquid equilibrium  Liquid-liquid equilibria Résumé : Isothermal vapor-liquid equilibrium data were measured at 333.15 and 363.15 K for the systems toluene + phenol, toluene + 2-cresol, toluene + 3-cresol, toluene + 4-cresol, octane + 2-cresol, octane + 3-cresol, water + phenol, and water + 3 cresol. Additionally, heteroazeotropic data of water + 2-cresol and water + 4-cresol were determined. The solubility of water in 2-cresol, 3-cresol, and 4-cresol was measured by photometric turbidity titration. Excess molar volumes for the systems toluene + phenol or cresols and octane + 2 cresol or + 3 cresol are presented together with Redlich-Kister polynomial fits. The VLE data and, if present, LLE data have been regressed according to the models NRTL, UNIQUAC, and Elliott Suresh Donohue equation of state together with data from the literature. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071214t [article] Vapor-liquid equilibria in binary systems of phenol or cresols + water, + toluene, and + octane and liquid-liquid equilibria in binary systems of cresols + water [texte imprimé] / Mandy Klauck, Auteur ; Andreas Grenner, Auteur ; Klaus Taubert, Auteur ; Antje Martin, Auteur . - 2008 . - p. 5119–5126. Bibliogr. p. 5126 Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 n°15 (Août 2008) . - p. 5119–5126 Mots-clés : Binary systems -- vapor-liquid equilibrium  Liquid-liquid equilibria Résumé : Isothermal vapor-liquid equilibrium data were measured at 333.15 and 363.15 K for the systems toluene + phenol, toluene + 2-cresol, toluene + 3-cresol, toluene + 4-cresol, octane + 2-cresol, octane + 3-cresol, water + phenol, and water + 3 cresol. Additionally, heteroazeotropic data of water + 2-cresol and water + 4-cresol were determined. The solubility of water in 2-cresol, 3-cresol, and 4-cresol was measured by photometric turbidity titration. Excess molar volumes for the systems toluene + phenol or cresols and octane + 2 cresol or + 3 cresol are presented together with Redlich-Kister polynomial fits. The VLE data and, if present, LLE data have been regressed according to the models NRTL, UNIQUAC, and Elliott Suresh Donohue equation of state together with data from the literature. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie071214t

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