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Microphase separation and morphology of the real polymer system by dynamic density functional theory, based on the equation of state / Hui Xu in Industrial & engineering chemistry research, Vol. 47 N°17 (Septembre 2008) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 47 N°17 (Septembre 2008) . - p. 6368–6373 Titre : Microphase separation and morphology of the real polymer system by dynamic density functional theory, based on the equation of state Type de document : texte imprimé Auteurs : Hui Xu, Auteur ; Tengfang Wang, Auteur ; Yongmin Huang, Auteur Année de publication : 2008 Article en page(s) : p. 6368–6373 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Polystyrene  blends  Polybutadiene  blends  EOS-based  DDFT Résumé : Microphase separation and morphology evolution of polystyrene and polybutadiene blends are quantitatively studied by the dynamic density functional theory that is based on the equation of state (EOS-based DDFT). The structure parameters of coarse-grained beads are regressed from the experimental pressure−volume−temperature data of pure components. The comparisons between simulated and experimental results are presented as illustrations. Notably, in the region near the critical composition, the deviation of the order−disorder transition temperature between simulation and experiment is <10 °C. Considering the fact that EOS-based DDFT is a unique simulation method that can predict the morphologies of blends in the different temperatures and compositions and match the simulated and experimental results in the same time, which is beyond the capabilities of the phase equilibrium theory and other simulation methods, such a deviation is obvious, but definitely acceptable. The factors that affect the accuracy of the simulation results are discussed. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie701776r [article] Microphase separation and morphology of the real polymer system by dynamic density functional theory, based on the equation of state [texte imprimé] / Hui Xu, Auteur ; Tengfang Wang, Auteur ; Yongmin Huang, Auteur . - 2008 . - p. 6368–6373. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 47 N°17 (Septembre 2008) . - p. 6368–6373 Mots-clés : Polystyrene  blends  Polybutadiene  blends  EOS-based  DDFT Résumé : Microphase separation and morphology evolution of polystyrene and polybutadiene blends are quantitatively studied by the dynamic density functional theory that is based on the equation of state (EOS-based DDFT). The structure parameters of coarse-grained beads are regressed from the experimental pressure−volume−temperature data of pure components. The comparisons between simulated and experimental results are presented as illustrations. Notably, in the region near the critical composition, the deviation of the order−disorder transition temperature between simulation and experiment is <10 °C. Considering the fact that EOS-based DDFT is a unique simulation method that can predict the morphologies of blends in the different temperatures and compositions and match the simulated and experimental results in the same time, which is beyond the capabilities of the phase equilibrium theory and other simulation methods, such a deviation is obvious, but definitely acceptable. The factors that affect the accuracy of the simulation results are discussed. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie701776r