论文标题
由头部活性控制的极性聚合物的非平衡结构和动态行为
Non-Equilibrium Structural and Dynamic Behaviors of Polar Active Polymer Controlled by Head Activity
论文作者
论文摘要
在聚合物物理学和生物物理学中,聚合物链的热力学行为都是一个基本问题。通过使用分子动力学仿真,我们发现了一种一般的非平衡机制,该机制控制了极性活性聚合物的构象和动力学,即头部活性命令整体链活性,从而导致活性链的肿胀和非单调的Flory指数变化的肿胀。这些有趣的现象位于极性活性聚合物的头部控制的铁路运动,从中有两个反对非平衡效应出现的,即动态链刚度以及由负键矢量相关性表征的链构象的相互作用。这两种效果之间的竞争决定了聚合物构型。此外,我们确定了极性活性聚合物的几种通用动力学特征,即端到端矢量相关函数的线性衰减,聚合物大小的依赖性分频器从弹道到扩散动力学以及对头部活性敏感的聚合物长度独立扩散系数。提出了一种简单的动态理论来忠实地解释这些有趣的动态现象。活性聚合物对其头部活性的这种敏感的结构和动态响应为我们提供了一种使用生物医学工程中应用的活性代理的实用方法。
Thermodynamic behavior of polymer chains out of equilibrium is a fundamental problem in both polymer physics and biological physics. By using molecular dynamics simulation, we discover a general non-equilibrium mechanism that controls the conformation and dynamics of polar active polymer, i.e., head activity commands the overall chain activity, resulting in re-entrant swelling of active chains and non-monotonic variation of Flory exponent $ν$. These intriguing phenomena lie in the head-controlled railway motion of polar active polymer, from which two oppose non-equilibrium effects emerge, i.e., dynamic chain rigidity and the involution of chain conformation characterized by the negative bond vector correlation. The competition between these two effects determines the polymer configuration. Moreover, we identify several generic dynamic features of polar active polymers, i.e., linear decay of the end-to-end vector correlation function, polymer-size dependent crossover from ballistic to diffusive dynamics, and a polymer-length independent diffusion coefficient that is sensitive to head activity. A simple dynamic theory is proposed to faithfully explain these interesting dynamic phenomena. This sensitive structural and dynamical response of active polymer to its head activity provides us a practical way to control active-agents with applications in biomedical engineering.