Jin Yun, Guo Danyi, Li Bo, Xu Shouping, Cheng Jiang, Li Li, Wen Xiufang, Pi Pihui
School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou 510640, China.
Phys Chem Chem Phys. 2018 Feb 7;20(6):4074-4082. doi: 10.1039/c7cp06020c.
A polyhedral oligomeric silsesquioxane (POSS)-based hybrid triblock copolymer - methyl methacrylate-b-perfluoroalkylethyl methacrylate-b-methacrylisobutyl polyhedral oligomeric silsesquioxane (PMMA-b-PFMA-b-PMAPOSS) was synthesized via an atom transfer radical polymerization (ATRP) method. The self-assembly behavior of triblock copolymers in selective solvents of tetrahydrofuran (THF) and trichlorotrifluoroethane (F113) was studied using dissipative particle dynamics (DPD) simulation. The effects of the block sequence and volume ratio of F113/THF were discussed. The aggregate morphology and size were also characterized by transmission electron microscopy (TEM) and dynamic light scattering (DLS). The simulation results showed that the spherical micelle with core-shell-corona or core-mixed shell structure could be formed and the micelle size increased with the F113 content, which was in qualitative agreement with the experimental results. The DPD simulation revealed the dynamic process of the formation of aggregates at the mesoscopic scale, which can be considered as an adjunct to experiments and provides other valuable information for the experiments.
通过原子转移自由基聚合（ATRP）方法合成了一种基于多面体低聚倍半硅氧烷（POSS）的杂化三嵌段共聚物——聚甲基丙烯酸甲酯-b-聚甲基丙烯酸全氟烷基乙酯-b-聚甲基丙烯酸异丁基多面体低聚倍半硅氧烷（PMMA-b-PFMA-b-PMAPOSS）。采用耗散粒子动力学（DPD）模拟研究了三嵌段共聚物在四氢呋喃（THF）和三氯三氟乙烷（F113）等选择性溶剂中的自组装行为。讨论了嵌段序列以及F113/THF体积比的影响。还通过透射电子显微镜（TEM）和动态光散射（DLS）对聚集体的形态和尺寸进行了表征。模拟结果表明，可以形成具有核-壳-冠或核-混合壳结构的球形胶束，并且胶束尺寸随F113含量的增加而增大，这与实验结果在定性上是一致的。DPD模拟揭示了介观尺度下聚集体形成的动态过程，可将其视为实验的辅助手段，并为实验提供其他有价值的信息。
