6368
Ind. Eng. Chem. Res. 2008, 47, 6368–6373
Microphase Separation and Morphology of the Real Polymer System by Dynamic Density Functional Theory, Based on the Equation of State Hui Xu, Tengfang Wang, Yongmin Huang, Honglai Liu,* and Ying Hu State Key Laboratory of Chemical Engineering and Department of Chemistry East China UniVersity of Science and Technology, Shanghai 200237, China
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
