在由二元溶剂混合物诱导的聚烯二新生纤维中结构形成的中等尺度模拟
Pavel Komarov1, Maxim Malyshev1, Pavel Baburkin1
1Scientific Research Department, Tver State University, Zhelyabova 33, 170100 Tver, Russia.
International journal of molecular sciences
|June 10, 2023
概括
一个新的模型模拟了凝血过程中聚烯二 (PAN) 纤维的形成. 通过增加良好的溶剂含量来减缓凝血,产生均的纤维结构,与实验数据保持一致.
科学领域:
- 材料科学 材料科学 材料科学
- 聚合物科学 聚合物科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 聚烯 (PAN) 对于高模块碳纤维生产至关重要.
- 内部纤维结构是由前体旋转决定的.
- 对PAN纤维内部结构形成的理论研究是有限的.
研究的目的:
- 为在凝固过程中新生的PAN纤维进化开发一个中等尺度模型.
- 为了研究溶剂混合物对PAN纤维微观结构的影响.
- 提供对PAN纤维内部结构形成的理论见解.
主要方法:
- 中等尺度动态密度函数理论.
- 聚合物凝结过程的建模.
- 在PAN微结构上模拟溶剂效应 (DMSO和水).
主要成果:
- 由于在高含水量时的微相分离,形成一个多孔的PAN结构.
- 增加好的溶剂 (DMSO) 含量会减缓凝血.
- 较慢的凝血促进了均的纤维结构.
结论:
- 中尺度模型有效地描述了PAN纤维微结构的演变.
- 通过溶剂成分控制凝固率是均纤维结构的关键.
- 该模型的预测与实验观察结果一致.
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