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Heterosegmented perturbed-chain statistical associating fluid theory as a robust and accurate tool for modeling of various alkanes.1. / Kamil Paduszynski in Industrial & engineering chemistry research, Vol. 51 N° 39 (Octobre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 39 (Octobre 2012) . - pp. 12967-12983 Titre : Heterosegmented perturbed-chain statistical associating fluid theory as a robust and accurate tool for modeling of various alkanes.1. : Pure fluids Type de document : texte imprimé Auteurs : Kamil Paduszynski, Auteur ; Urszula Domanska, Auteur Année de publication : 2012 Article en page(s) : pp. 12967-12983 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Modeling Résumé : Heterosegmented molecular models based on statistical associating fluid theory (SAFT) seem to be very promising and robust tools for modeling thermodynamic properties of fluid mixtures. They differ from conventional SAFT-based methodologies as they take into account varying sizes and interactions of segments constituting chain molecules. Those different types of segments can be assigned to functional groups, and hence, the group contribution (GC) method is incorporated in a straightforward manner into the SAFT approach. In this contribution, we applied a heterosegmented version of perturbed-chain SAFT (hs-PC-SAFT) for modeling thermodynamic behavior of a great variety of pure saturated hydrocarbons, including n-alkanes, branched alkanes, and alkyl-monosubstituted cyclohexanes and cyclopentanes. All the investigated compounds were assumed to be composed of 11 distinct functional groups defined within the GC model. The properties under consideration were saturated liquid and vapor density, vapor pressure, enthalpy of vaporization, surface tension, isobaric heat capacity, speed of sound, the Joule―Thomson coefficient, the Joule―Thomson inversion curve, and the second virial coefficient. The respective model parameters (segments number mv segment diameter σi) for each defined functional group i as well as self- and/or cross-interaction parameters (uij/κB) for each pair of groups i-j were determined by fitting experimental saturated liquid densities and vapor pressures of some selected alkanes over a wide range of temperature. Then, the optimized parameters were used to predict the properties of other compounds, and finally, the resulting predictions were compared to those obtained by using different similar methods described in the literature. It was shown that an overall predictive capacity of the hs-PC-SAFT approach is comparable to other similar methods based on "variable-range" SAFT (SAFT-VR) and superior over the conventional homosegmented SAFT models involving groups contributions. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26419253 [article] Heterosegmented perturbed-chain statistical associating fluid theory as a robust and accurate tool for modeling of various alkanes.1. : Pure fluids [texte imprimé] / Kamil Paduszynski, Auteur ; Urszula Domanska, Auteur . - 2012 . - pp. 12967-12983. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 39 (Octobre 2012) . - pp. 12967-12983 Mots-clés : Modeling Résumé : Heterosegmented molecular models based on statistical associating fluid theory (SAFT) seem to be very promising and robust tools for modeling thermodynamic properties of fluid mixtures. They differ from conventional SAFT-based methodologies as they take into account varying sizes and interactions of segments constituting chain molecules. Those different types of segments can be assigned to functional groups, and hence, the group contribution (GC) method is incorporated in a straightforward manner into the SAFT approach. In this contribution, we applied a heterosegmented version of perturbed-chain SAFT (hs-PC-SAFT) for modeling thermodynamic behavior of a great variety of pure saturated hydrocarbons, including n-alkanes, branched alkanes, and alkyl-monosubstituted cyclohexanes and cyclopentanes. All the investigated compounds were assumed to be composed of 11 distinct functional groups defined within the GC model. The properties under consideration were saturated liquid and vapor density, vapor pressure, enthalpy of vaporization, surface tension, isobaric heat capacity, speed of sound, the Joule―Thomson coefficient, the Joule―Thomson inversion curve, and the second virial coefficient. The respective model parameters (segments number mv segment diameter σi) for each defined functional group i as well as self- and/or cross-interaction parameters (uij/κB) for each pair of groups i-j were determined by fitting experimental saturated liquid densities and vapor pressures of some selected alkanes over a wide range of temperature. Then, the optimized parameters were used to predict the properties of other compounds, and finally, the resulting predictions were compared to those obtained by using different similar methods described in the literature. It was shown that an overall predictive capacity of the hs-PC-SAFT approach is comparable to other similar methods based on "variable-range" SAFT (SAFT-VR) and superior over the conventional homosegmented SAFT models involving groups contributions. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26419253

A new group contribution method for prediction of density of pure ionic liquids over a wide range of temperature and pressure / Kamil Paduszynski 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 591–604 Titre : A new group contribution method for prediction of density of pure ionic liquids over a wide range of temperature and pressure Type de document : texte imprimé Auteurs : Kamil Paduszynski, Auteur ; Urszula Domanska, Auteur Année de publication : 2012 Article en page(s) : pp 591–604 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Ionic  liquids Résumé : A detailed knowledge of reliable data on physical properties of ionic liquids (ILs) is of great importance, because ILs are still considered as potential replacements for volatile organic solvents in modern and sustainable (“greener”) processes of chemical industry. In particular, liquid density is a very important property that is required in many design problems of chemical engineering and material science. Therefore, development of new methods for estimation of density of ILs is essential. In this work we propose a new method based on generalized empirical correlation and group contributions. It was developed based on a comprehensive database of experimental data containing over 18500 data points for a great variety of 1028 ILs. The collected data covers temperature and pressure ranges of 253–473 K and 0.1–300 MPa, respectively. Molar volume at reference temperature (298.15 K) and pressure (0.1 MPa) was assumed to be additive with respect to defined set of both cationic and anionic functional groups, whereas a Tait-type equation with four adjustable parameters was adopted to describe temperature–pressure dependence of density (P–ρ–T). The model parameters, including contributions to molar volume for 177 functional groups, as well as universal coefficients describing the P–ρ–T surface, were fitted to experimental data for 828 ILs with an average absolute relative deviation (%AARD) of 0.53%. Then, the model was evaluated by a calculation of density for 200 ILs not included in the correlation set. We showed that the proposed GCM allows the accurate prediction of high pressure densities for a variety of ILs. The resulting %AARD of prediction was 0.45% which is the one of the lowest values compared with similar correlations reported in literature. Moreover, we showed that the presented method is able to accurately capture other volumetric properties of pure ILs such as molar volume and derivative properties (thermal expansion coefficient and isothermal compressibility) as well as their temperature and pressure dependencies. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie202134z [article] A new group contribution method for prediction of density of pure ionic liquids over a wide range of temperature and pressure [texte imprimé] / Kamil Paduszynski, Auteur ; Urszula Domanska, Auteur . - 2012 . - pp 591–604. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 1 (Janvier 2012) . - pp 591–604 Mots-clés : Ionic  liquids Résumé : A detailed knowledge of reliable data on physical properties of ionic liquids (ILs) is of great importance, because ILs are still considered as potential replacements for volatile organic solvents in modern and sustainable (“greener”) processes of chemical industry. In particular, liquid density is a very important property that is required in many design problems of chemical engineering and material science. Therefore, development of new methods for estimation of density of ILs is essential. In this work we propose a new method based on generalized empirical correlation and group contributions. It was developed based on a comprehensive database of experimental data containing over 18500 data points for a great variety of 1028 ILs. The collected data covers temperature and pressure ranges of 253–473 K and 0.1–300 MPa, respectively. Molar volume at reference temperature (298.15 K) and pressure (0.1 MPa) was assumed to be additive with respect to defined set of both cationic and anionic functional groups, whereas a Tait-type equation with four adjustable parameters was adopted to describe temperature–pressure dependence of density (P–ρ–T). The model parameters, including contributions to molar volume for 177 functional groups, as well as universal coefficients describing the P–ρ–T surface, were fitted to experimental data for 828 ILs with an average absolute relative deviation (%AARD) of 0.53%. Then, the model was evaluated by a calculation of density for 200 ILs not included in the correlation set. We showed that the proposed GCM allows the accurate prediction of high pressure densities for a variety of ILs. The resulting %AARD of prediction was 0.45% which is the one of the lowest values compared with similar correlations reported in literature. Moreover, we showed that the presented method is able to accurately capture other volumetric properties of pure ILs such as molar volume and derivative properties (thermal expansion coefficient and isothermal compressibility) as well as their temperature and pressure dependencies. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie202134z