在非平衡条件下,模型聚合物链的二元化
Sangita Mondal1, Ved Mahajan2, Biman Bagchi1
1SSCU, Indian Institute of Science, Bangalore 560012, India.
The Journal of chemical physics
|March 26, 2025
概括
聚合物二元化动态取决于最初的分离. 在较短的距离上,会发生快速的二分化;在较长的距离上,倒塌会先于二分化,可能会在模拟时间内阻止它.
科学领域:
- 软物质物理学 软物质物理学
- 聚合物物理 聚合物物理
- 计算生物物理学的计算生物物理学
背景情况:
- 在非平衡条件下,聚合物和生物聚合物的二分化和聚合是常见的.
- 分化动力学受到初始聚合物状态和形态动力学的影响.
- 了解这些过程对于各种应用至关重要,包括药物输送和材料科学.
研究的目的:
- 为了研究初始分离距离对聚合物二元化动态的影响.
- 探索聚合物崩,二元化和逃逸过程之间的相互作用.
- 为了分析这些竞争动态,开发定量指标.
主要方法:
- 使用Langevin动力学模拟与粗粒度聚合物模型.
- 运用分析理论,包括动态障碍模型,进行理论分析.
- 引入了时间依赖的顺序参数:旋转半径 (RG(t),中心到中心距离 (RMM) 和重叠函数 (Q(t)).
主要成果:
- 在比聚合物长度短的初始分离 (d0) 时,从部分延伸状态发生快速,不可逆转的二分化.
- 对于d0超过一个临界距离 (dc),聚合物崩先于二分化.
- 在模拟时间范围内,当初始分离很大时,很大一部分聚合物不会二元化.
结论:
- 最初的聚合物分离关键地决定了二分化路径和效率.
- 崩和二元化之间的竞争对初始条件很敏感.
- 开发的订单参数和理论模型为量化这些复杂的动态提供了一个框架.
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