在电场下的疏水性多电解质的转移:分子动力学研究
Seowon Kim1, Nam-Kyung Lee1, Min-Kyung Chae2
1Department of Physics and Astronomy, Sejong University, Seoul 05006, Republic of Korea.
Polymers
|June 10, 2023
概括
我们使用分子动力学模拟了通过孔隙的多电解质 (PE) 链转位. 最佳的转位发生在稍微不良的溶剂中,受孔隙摩擦和球体解卷的影响.
科学领域:
- 聚合物物理 聚合物物理
- 计算生物物理学的计算生物物理.
- 软物质科学是一种软物质科学.
背景情况:
- 通过纳米孔的多电解质 (PE) 链转移对于生物过程和纳米技术至关重要.
- 了解影响转位动态的因素,如电场和溶剂条件,至关重要.
研究的目的:
- 通过现实的孔穿过电场驱动的多电解质链的转位动力学.
- 在各种溶剂条件下对转位和球体解之间的相互作用进行定量研究.
主要方法:
- 使用粗粒度HP模型进行分子动力学 (MD) 模拟.
- 模拟高盐度条件,并将真实的力场纳入孔内.
- 分析转移动态,等待时间和漂移时间.
主要成果:
- 球状的多电解质链展开,通过电场下的孔隙转移.
- 在稍微糟糕的溶剂条件下,转位时间被最大限度地减少,在中等水性时,变化最小.
- 动力学受到孔隙摩擦和来自球体解卷的内部摩擦的控制.
结论:
- 溶剂条件显著影响多电解质转位动态.
- 由于球体解,内部摩擦与外部摩擦一起起着关键作用.
- 模拟结果提供了与简化福克-普朗克模型相比较的见解.
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