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分子动力学研究聚合物网络中的应力度与悬挂链
Xuan Wang1, Shuangliang Zhao1,2, Xiaofei Xu1
1State Key Laboratory of Chemical Engineering and School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, P. R. China.
The journal of physical chemistry. B
|April 26, 2024
概括
聚合物网络材料 (PEM) 中的悬挂链缺陷可以通过散发能量来减轻压力. 压力集中在缺陷关节附近,特别是在网络边缘,影响因缺陷比率而异.
科学领域:
- 材料科学 材料科学 材料科学
- 聚合物化学 聚合物化学
- 机械工程 机械工程
背景情况:
- 聚合物网络材料 (PEM) 的结构缺陷导致应力度,影响机械性能.
- 吊链缺陷是PEM的常见问题,影响其性能.
研究的目的:
- 调查悬挂链缺陷对PEM中应力度的影响.
- 分析缺陷比率和近距离如何影响应力分布.
主要方法:
- 使用粗粒度的分子动力学模拟.
- 图形理论被用来计算网络结构上的应力分布.
- 考虑了缺陷比率 (φ) 和距离缺陷的影响.
主要成果:
- 发现悬挂链可以通过消散内部能量来减轻压力.
- 应力度始终发生在悬挂链和裸体网络之间的关节段附近.
- 集中效应在网络边缘附近显著,在悬挂链上压力局部化不同,而基于缺陷比率 (φ) 的裸体网络则不同.
结论:
- 悬挂链缺陷可以减轻PEM的压力.
- 缺陷比率和网络结构之间的相互作用决定了压力度模式.
- 了解这些缺陷引起的压力行为对于设计强大的聚合物网络材料至关重要.
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