在相隔聚合物混合物中结晶的粗粒模拟与区块共聚合物兼容剂
1Department of Chemistry, Dartmouth College, 41 College St., Hanover 03755, New Hampshire, United States.
Macromolecules
|March 2, 2026
概括
聚合物混合物的广泛接口阻碍了结晶,原因是不兼容的物种,而不是纠. 块共聚合物进一步降低了结晶性,影响了结晶形成和潜在的机械增强.
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
- 计算化学的计算化学
背景情况:
- 半晶体聚合物混合物在材料科学中至关重要.
- 了解这些混合物中的结晶行为是对物质控制的关键.
- 阶段分离和界面效应显著影响混合性能.
研究的目的:
- 调查接口宽度和兼容剂对二元聚合物混合物的结晶的影响.
- 阐明阻碍晶体在接口和接口附近生长的机制.
- 探索块共聚物在修改界面性质和结晶中的作用.
主要方法:
- 使用粗粒度的分子动力学模拟.
- 引入了单体尺寸不匹配,以模仿现实的聚合物混合物,并防止人工共结晶.
- 调整了分子间相互作用以控制不兼容性和接口宽度.
主要成果:
- 广泛的接口显著抑制了聚合物结晶和晶体茎生长.
- 在界面上的不兼容物种,而不是纠,是结晶障碍的主要原因.
- 对结晶的负面影响超出了直接的界面区域.
- 块共聚合物添加进一步降低了界面结晶性,甚至阻碍了纠的循环桥梁的形成.
结论:
- 接口特性极大地影响半晶聚合物混合物的结晶.
- 不兼容的聚合物段的存在是抑制结晶的一个主要因素.
- 区块共聚合物虽然提供了通过链进行机械增强的潜力,但可以对接近接口的结晶和纠结构产生负面影响.
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