Nucleation details of nanohybrid shish-kebabs in polymer solutions studied by molecular simulations

作者：Nie, Yijing; Zhang, Rongjian; Zheng, Kaishan; Zhou, Zhiping^*

来源：Polymer, 2015, 76: 1-7.

DOI：10.1016/j.polymer.2015.08.057

• Molecular simulation
• Nanohybrid shish-kebabs
• Nucleation

Understanding of crystal nucleation mechanism of nanohybrid shish-kebab (NHSK) structures will guide researchers to design new polymer materials with high performance. We performed dynamic Monte Carlo simulations to reveal the nucleation details of the NHSK structures in polymer solutions at molecular scale. The formation of the NHSK structures was induced by nanofillers with small lateral size under attractive polymer-filler interactions. The synergic effect of the filler geometry and the polymerfiller interaction induced the anisotropic absorption of chain segments onto the filler surface. Namely, the nanofiller absorbed the segments, which simultaneously oriented along the long axis of the nanofiller, resulting in the formation of a polymer coating with some local oriented segments on the filler surface. Those local oriented segments participated in the subsequent heterogeneous nucleation, and eventually developed into kebabs with uniform orientation.

• 出版日期2015-10-12
• 单位江苏大学