分子动力学研究ABAtriblock共聚合物薄膜的剪切诱导的薄膜对齐
Chongyong Nam1, Jeong Gon Son2, YongJoo Kim3
1School of Chemical and Biological Engineering and Institute of Chemical Processes, Seoul National University, Seoul 08826, Republic of Korea. wblee@snu.ac.kr.
Soft matter
|May 31, 2023
概括
在ABAtriblock共聚合物中模拟了剪切诱导的薄膜对齐. 预先对齐的结构由于能量障碍而显示倾斜的对齐,而随机结构则向剪切方向重新调整.
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:
- 块共聚物表现出复杂的相位行为,对于材料应用至关重要.
- 了解剪切下的叶片对齐是控制聚合物形态的关键.
- 以前的研究往往只关注剪切速度,忽视了其他关键因素.
研究的目的:
- 通过模拟来研究ABA三块链共聚合物融中的剪切诱导的叶片对齐.
- 为了比较从预先对齐到随机初始状态的对齐行为.
- 探索弗洛里-哈金斯参数对片对齐的影响.
主要方法:
- 使用了非平衡粗粒度分子动力学模拟.
- 使用了两个不同的初始状态:预先对齐的片和随机混合的聚合物.
- 分析包括潜在能量,范霍夫相关函数和方向顺序参数.
主要成果:
- 与AB双锁共聚合物相比,ABA三锁共聚合物在剪切下表现出不同的相位行为.
- 预先对齐的叶片表现出倾斜的结构,当它们最初没有与剪切对齐时.
- 随机混合的聚合物在克服能量障碍后倾向于与剪切方向对齐.
结论:
- 状层的对齐受初始聚合物配置和能量障碍的影响.
- 一个倾斜的结构是由受限制的链路运动和重新调整的能量障碍引起的.
- 与剪切方向的对齐导致通过聚合物流动的能量稳定.
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