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在剪切流程中移植的聚合物链的热应力
Jan Mees1,2, Thomas C O'Connor3, Lars Pastewka1,2
1Department of Microsystems Engineering, University of Freiburg, Georges-Köhler-Allee 103, Freiburg 79110, Germany.
The Journal of chemical physics
|September 5, 2023
概括
我们使用分子动力学模拟研究了剪切流中移植的聚合物链. 墙壁上的外部应力等于应力,随着剪切速率的增加,直到链条重新定向.
科学领域:
- 聚合物物理 聚合物物理
- 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:
- 接种的聚合物链在各种应用中至关重要,包括表面修饰和滑.
- 了解它们在剪流下的行为对于优化材料性能至关重要.
研究的目的:
- 分析剪切流程中接种的聚合物链的剪切反应.
- 研究外部应力,切割速率和聚合物构成之间的关系.
- 阐明溶剂透和链重定向在密集型和型聚合物刷子中的作用.
主要方法:
- 使用明确溶剂进行粗粒度分子动力学模拟.
- 剪切应力,剪切速率和聚合物链形状的分析.
主要成果:
- 溶剂流透率在类型 (近总) 和密集 (有限) 聚合物刷之间有很大的差异.
- 墙壁上的外部应力与来自扭曲的聚合物构造的热应力直接相关.
- 外部应力尺度是线性的,切割速率是低速的,由于链路重定位,在高速时是次线性的.
结论:
- 链路重定向是高剪速转向亚线性应力缩放的关键因素.
- 无维切割率与外部链段的有效放松时间的无维切割率消除了亚线性缩放.
- 模拟结果为在流动下移植的聚合物系统的机制提供了基本的见解.
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