Department of Chemical and Biological Engineering, State University of New York at Buffalo, Buffalo, New York 14260-4200, USA.
J Chem Phys. 2009 Dec 28;131(24):244904. doi: 10.1063/1.3280064.
By employing dissipative particle dynamics simulations, we investigated the cooperative phase behavior of composites containing diblock copolymer molecules and nanoparticles. The nanoparticles and their aggregates are located either in the domains generated by each of the two kinds of segments of the block copolymer and/or at their interface. Various conditions, such as the interactions between nanoparticles, the interactions between them and the segments of the block copolymer, the interactions between the segments of the block copolymer, and the volume ratio of nanoparticles to block copolymer, have been changed to gather information about nanoparticle aggregation and block copolymer/nanoparticles morphology building. The dynamics of nanoparticles aggregation and the evolution of the morphology of the block copolymer have been followed. Our findings have identified two critical repulsive interactions regarding nanoparticle aggregation, one between nanoparticles and the other between the segments of the block copolymer and nanoparticles. Aggregates have been generated for repulsive interactions larger than the former critical value or smaller than the latter one.
通过使用耗散粒子动力学模拟，我们研究了含有两亲嵌段共聚物分子和纳米粒子的复合材料的协同相行为。纳米粒子及其聚集体位于由嵌段共聚物的两种链段中的每一种生成的域中和/或位于它们的界面处。改变了各种条件，例如纳米粒子之间的相互作用、它们与嵌段共聚物的链段之间的相互作用、嵌段共聚物的链段之间的相互作用以及纳米粒子与嵌段共聚物的体积比，以收集有关纳米粒子聚集和嵌段共聚物/纳米粒子形态构建的信息。跟踪了纳米粒子聚集的动力学和嵌段共聚物形态的演变。我们的发现确定了关于纳米粒子聚集的两个临界斥力相互作用，一个是纳米粒子之间的相互作用，另一个是嵌段共聚物的链段与纳米粒子之间的相互作用。当斥力相互作用大于前者的临界值或小于后者时，就会产生聚集体。
