形状记忆聚氨共聚合物和链间键的硬段之间的结构-属性关系:全面的理论研究
Yuliia Didovets1,2, Mateusz Z Brela1
1Molecular Spectroscopy Group, Department of Physical Chemistry and Electrochemistry, Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, PL30387 Cracow, Poland.
The journal of physical chemistry. B
|September 25, 2025
概括
形状记忆聚氨共聚合物依赖于在硬段内交链键的特性. 基于六甲二酸盐 (HDI) 和二甲-4,4'-二酸盐 (MDI) 的细分体表现出最强的键,提高了材料性能.
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:
- 形状记忆聚合物 (SMP) 正因其独特的特性而受到关注.
- 硬段中的链间键对于聚氨共聚合物的形状记忆效应至关重要.
研究的目的:
- 为了全面描述SMP聚氨共聚合物中硬段的链间相互作用网络.
- 为了研究不同化学成分对键特性的影响.
主要方法:
- 利用*ab initio*分子动力学来模拟链间键的重组.
- 使用相互作用能量分解 (ETS) 和IR频谱分析来确定键的性质和强度.
- 研究的模型是基于六甲二酸盐 (HDI),二甲-4,4'-二酸盐 (HMDI),二-2,4-二酸盐 (TDI) 和二甲-4,4'-二酸盐 (MDI) 的硬段.
主要成果:
- 基于HDI和MDI的硬分段形成了最强的链间键.
- 基于TDI的硬分段表现出最弱的相互作用.
- 基于HMDI的硬分段显示了中间交互强度.
结论:
- 确定了硬段中链间键的特性与聚氨共聚合物的热和机械特性之间的直接相关性.
- 这些发现提供了通过控制硬段化学和结合来定制SMP属性的见解.
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