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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