在静止和拉伸诱导聚乙烯结晶下对晶石形状的计算分析
Fotis Venetsanos1, Stefanos D Anogiannakis1, Doros N Theodorou1
1School of Chemical Engineering, National Technical University of Athens, 9 Heroon Polytechniou Street, 15780 Athens, Greece.
Macromolecules
|March 2, 2026
概括
在拉伸下聚合物结晶加速晶体形成,并导致面向的圆柱形晶体. 静态结晶导致随机的,准球形的结构,揭示了流动.
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:
- 可结晶的聚合物形成半结晶形态,对机械和屏障性能至关重要.
- 由于对加工条件和分子因素的敏感性,预测聚合物形态具有挑战性.
- 原子模拟为聚合物结晶机制提供了洞察力.
研究的目的:
- 为了研究流场对聚合物结晶的影响.
- 为了比较半晶体形态在静止和拉伸条件下.
- 阐明控制聚合物核和生长的机制.
主要方法:
- 聚乙烯融的异热分子动力学模拟.
- 结晶的协议:静止和伸展.
- 使用自制算法,旋转半径张量和Q-张量分析进行分析.
主要成果:
- 流场加速了晶体相的出现.
- 拉伸会产生定向的圆柱形晶体;静止状态会产生随机的近球形集群.
- 量化晶体的生长速度和形状在不同条件下的演变.
结论:
- 流量显著影响聚合物结晶,影响形态和方向.
- 建立了量化结晶体形状,方向和生长的方法.
- 这些发现将晶石形态与核和生长阶段联系起来,有助于理解聚合物结晶.
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