Dynamic Monte Carlo simulations of effects of nanoparticle on polymer crystallization in polymer solutions

被引：51

作者：

Gu, Zhouzhou ^{[1
]}

Yang, Rui ^{[1
]}

Yang, Jun ^{[1
]}

Qiu, Xiaoyan ^{[1
]}

Liu, Rongjuan ^{[1
]}

Liu, Yong ^{[1
]}

Zhou, Zhiping ^{[1
]}

Nie, Yijing ^{[1
]}

机构：

[1] Jiangsu Univ, Inst Polymer Mat, Sch Mat Sci & Engn, 301 Xuefu Rd, Zhenjiang 212013, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 147卷

基金：

中国国家自然科学基金;

关键词：

Monte Carlo simulations; Polymer crystallization; Nanofiller; STRAIN-INDUCED CRYSTALLIZATION; CARBON NANOTUBE COMPOSITES; IN-SITU POLYMERIZATION; CRYSTAL NUCLEATION; NATURAL-RUBBER; MOLECULAR SIMULATIONS; SHISH-KEBAB; NANOCOMPOSITES; POLYETHYLENE; GRAPHENE;

D O I：

10.1016/j.commatsci.2018.02.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The presence of different nanoparticles can result in different polymer crystallization behaviors. Dynamic Monte Carlo simulations were used to study the effects of filler dimension and size on polymer crystallization. One-dimensional nanoparticle has the strongest ability to induce polymer crystallization, and can induce the formation of crystals with uniform orientation. The system filled with two-dimensional nanoparticle has the stronger crystallizability than that filled with zero-dimensional nanoparticle. Two factors, i.e., surface area and segmental orientation in interfacial regions, contribute to the different crystallizability. Further simulations revealed that more surface area can result in more interfacial oriented segments. In addition, it was found that the decrease of the length of one-dimensional filler causes the decrease of polymer crystallization rate and number of crystal lamellae. The decrease of the length of one-dimensional filler also leads to the drop of the degree of segmental orientation in interfacial regions, and thus crystal orientation was disrupted. These findings indicate that polymer crystallization behaviors could be effectively controlled by the addition of different nanofillers. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：217 / 226

页数：10