通过拉伸诱导结晶的强化聚乙烯的链级分析.
Katsumi Hagita1, Takashi Yamamoto2, Hiromu Saito3
1Department of Applied Physics, National Defense Academy, 1-10-20 Hashirimizu, Yokosuka 239-8686, Japan.
ACS macro letters
|February 8, 2024
概括
大规模模拟揭示了拉伸纠聚乙烯 (PE) 融如何诱导结晶. 较高的预延长比率产生了独特的晶体结构,并增强了机械性能,建立了明确的结构-属性关系.
科学领域:
- 聚合物科学 聚合物科学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 了解在机械应力下聚合物结晶对于材料设计至关重要.
- 聚乙烯 (PE) 是一种广泛使用的聚合物,其特性可以由其晶体结构显著影响.
研究的目的:
- 用大规模分子动力学模拟来研究纠聚乙烯 (PE) 融的拉伸诱导结晶.
- 探索预延长应变和由此产生的晶体形态和PE的机械性质之间的关系.
主要方法:
- 采用了16000个PE链 (1000个CH2单元) 的单原子分子动力学 (UAMD) 模拟,用于1000个ns.
- 应用单轴拉伸作为在异热结晶之前对纠PE融物进行预延长.
- 分析了晶体域形态和散射模式,并计算了弹性模量.
主要成果:
- 在400%和800%的预延长比率下观察到晶域形态和散射模式的显著差异.
- 模拟散射模式与实验结果一致.
- 发现弹性模块随着更高的预延长 (800%>400%) 增加.
结论:
- 前延长的大小直接控制PE融中的晶域结构.
- 存在一个明确的结构-属性关系,其中更高的应变导致增强的机械性能.
- 模拟方法准确地捕捉了拉伸诱导结晶的实验观测.
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