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Integral Equation Theory for Gas Sorption and Swelling of Glassy Atactic Polystyrene / Qinzhi Xu in Industrial & engineering chemistry research, Vol. 49 N° 10 (Mai 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 10 (Mai 2010) . - pp. 4914–4922 Titre : Integral Equation Theory for Gas Sorption and Swelling of Glassy Atactic Polystyrene Type de document : texte imprimé Auteurs : Qinzhi Xu, Auteur ; Jianguo Mi, Auteur ; Chongli Zhong, Auteur Année de publication : 2010 Article en page(s) : pp. 4914–4922 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Gas  Sorption Résumé : On the basis of the polymer reference interaction site model (PRISM), a theoretical approach was proposed to describe gas solubilities in atactic polystyrene (aPS) melt. In the PRISM, our recently developed multisite semiflexible model was applied to derive intramolecular correlation functions. The intermolecular correlation functions for gas−gas and gas−aPS were obtained and further applied to calculate the excess chemical potential of gas−aPS system. The solubility coefficients of a wide range of gases in aPS were predicted at low pressure. These predictions are in good agreement with the experimental data. Particularly, the sorption curves of CO2 in aPS under high pressures were calculated, and the reasonable results were obtained. These results demonstrate that the theoretical model is reliable to describe the sorption properties of small molecules in aPS chain. On the basis of the CO2 sorption isotherms, the swelling of aPS under high pressure were also discussed. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901728p [article] Integral Equation Theory for Gas Sorption and Swelling of Glassy Atactic Polystyrene [texte imprimé] / Qinzhi Xu, Auteur ; Jianguo Mi, Auteur ; Chongli Zhong, Auteur . - 2010 . - pp. 4914–4922. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 10 (Mai 2010) . - pp. 4914–4922 Mots-clés : Gas  Sorption Résumé : On the basis of the polymer reference interaction site model (PRISM), a theoretical approach was proposed to describe gas solubilities in atactic polystyrene (aPS) melt. In the PRISM, our recently developed multisite semiflexible model was applied to derive intramolecular correlation functions. The intermolecular correlation functions for gas−gas and gas−aPS were obtained and further applied to calculate the excess chemical potential of gas−aPS system. The solubility coefficients of a wide range of gases in aPS were predicted at low pressure. These predictions are in good agreement with the experimental data. Particularly, the sorption curves of CO2 in aPS under high pressures were calculated, and the reasonable results were obtained. These results demonstrate that the theoretical model is reliable to describe the sorption properties of small molecules in aPS chain. On the basis of the CO2 sorption isotherms, the swelling of aPS under high pressure were also discussed. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie901728p

Quantum sieving in metal – organic frameworks / Dahuan Liu 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. 434–442 Titre : Quantum sieving in metal – organic frameworks : A computational study Type de document : texte imprimé Auteurs : Dahuan Liu, Auteur ; Wenjie Wang, Auteur ; Jianguo Mi, Auteur Année de publication : 2012 Article en page(s) : pp. 434–442 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Metal  organic  Hydrogen  Isotope Résumé : In this work, a systematic computational study was performed to investigate the quantum sieving in nine typical metal–organic frameworks (MOFs) for the separation of hydrogen isotope mixtures. The results show that Cu(F-pymo)2 and CPL-1 exhibit exceptional selectivity that is higher than other MOFs as well as other nanoporous materials such as carbon nanotubes, slit-shaped graphites, and zeolites studied so far. A concept named “quantum effective pore size” (QEPS) was proposed in this work, which can incorporate the effects of quantum sieving, and thus is temperature-dependent. On the basis of the new pore size, good correlations between pore size and selectivity can be established for the MOFs considered; particularly, they can explain the different selectivity performance of the two MOFs with highest selectivity at 40 and 77 K. This work indicates that MOFs are suitable candidates for the separation of hydrogen isotopes through quantum sieving. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2006802 [article] Quantum sieving in metal – organic frameworks : A computational study [texte imprimé] / Dahuan Liu, Auteur ; Wenjie Wang, Auteur ; Jianguo Mi, Auteur . - 2012 . - pp. 434–442. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 1 (Janvier 2012) . - pp. 434–442 Mots-clés : Metal  organic  Hydrogen  Isotope Résumé : In this work, a systematic computational study was performed to investigate the quantum sieving in nine typical metal–organic frameworks (MOFs) for the separation of hydrogen isotope mixtures. The results show that Cu(F-pymo)2 and CPL-1 exhibit exceptional selectivity that is higher than other MOFs as well as other nanoporous materials such as carbon nanotubes, slit-shaped graphites, and zeolites studied so far. A concept named “quantum effective pore size” (QEPS) was proposed in this work, which can incorporate the effects of quantum sieving, and thus is temperature-dependent. On the basis of the new pore size, good correlations between pore size and selectivity can be established for the MOFs considered; particularly, they can explain the different selectivity performance of the two MOFs with highest selectivity at 40 and 77 K. This work indicates that MOFs are suitable candidates for the separation of hydrogen isotopes through quantum sieving. DEWEY : 660 ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie2006802