定向和符合性排序对同位性聚烯结晶的影响
Anderson D S Duraes1, Wenlin Zhang1
1Department of Chemistry, Dartmouth College, 41 College Street, Hanover, New Hampshire 03755, United States.
Macromolecules
|March 2, 2026
概括
单独的流动并不能诱导同位性聚烯 (iPP) 寡合物的结晶. 在模拟中,对形态顺序,而不仅仅是链条对齐,对于iPP核和结晶至关重要.
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:
- 异态聚烯 (iPP) 的结晶对于其材料性能至关重要.
- 了解外部流在聚合物结晶中的作用是加工控制的关键.
- 之前的研究已经探讨了流动效应,但链形状和方向之间的相互作用仍在争论中.
研究的目的:
- 通过原子模拟,研究剪切和延伸流对iPP寡合体结晶的影响.
- 为了区分方向对齐与构造顺序对核化的影响.
- 确定iPP中流量诱导结晶所需的条件.
主要方法:
- 原子不平衡分子动力学 (NEMD) 模拟.
- 同质剪切和单轴延伸流的模拟.
- 对链条对齐,形状顺序和核化动力学的分析.
- 经典核化理论的应用.
主要成果:
- 延伸流引发了比剪切流更强的,分子重量依赖的对齐.
- 两种流量类型都没有在iPP中诱导螺旋形状顺序.
- 仅仅是流动诱导的定向顺序就不足以实现快速的iPP核化,而不会维持压力.
- 通过二面体束诱导螺旋顺序导致在高温下快速结晶.
结论:
- 顺序顺序对于有效的ipp核和结晶至关重要,比单独的方向对齐更重要.
- 流动诱导的结晶需要既有形态秩序,又有足够的应力.
- 模拟结果与对 iPP 化行为的实验观测一致.
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