使用主要组件分数对ABAtriblock共聚物的应力链分析
Ryohei Hosoya1, Hiroshi Morita1,2
1Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Central 2-1, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
The journal of physical chemistry. B
|July 28, 2023
概括
研究人员研究了ABAtriblock共聚合物的机械特性. 这些聚合物中的应力链动态地对变形做出反应,影响延伸和断裂期间的域行为.
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:
- 亚巴三环共聚物表现出由链形状影响的复杂机械特性.
- 了解应力分布和链动态对于预测材料行为至关重要.
研究的目的:
- 为了描述ABAtriblock共聚物的机械性质.
- 分析应力链的作用及其在材料变形过程中的动态.
主要方法:
- 粗粒度分子动力学模拟以获得B块的物理数据.
- 主要组件分析 (PCA) 分析应力链和局部域变形.
主要成果:
- 识别了在延长过程中作为应力链的桥梁和环链.
- 观察到压力链的动态反应,包括域断裂和压力再分配.
- 与A域的重组和时间依赖行为相关联的应力链动态.
结论:
- ABA三块式共聚合物的机械行为是由应力链的动态反应决定的.
- 在分析复杂的聚合物链动态和域相互作用方面,PCA是有效的.
- 变形机制涉及应力链动态,域断裂和应力再分配.
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