论文标题
具有复杂体系结构的高斯聚合物的通用大小比：回旋半径与流体动力半径
Universal size ratios of Gaussian polymers with complex architecture: Radius of gyration vs hydrodynamic radius
论文作者
论文摘要
本研究致力于更深入地了解分支聚合物对溶剂中其行为的复杂结构的影响。大分子的折叠动力学和聚合物流体的流体动力学很大程度上取决于单个大分子的尺寸和形状度量，这又取决于它们的拓扑结构。为此，我们将基于路径积分方法和分子动力学模拟的分析理论的组合来研究含有$ f^c $线性分支的复杂高斯聚合物的结构特性，而$ f^r $封闭环将移植到中心核心。使用理论，我们确定了尺寸度量，例如Gyration Radius $ R_G $和流体动力半径$ R_H $，并获得尺寸比$ R_G /R_H $的估计值，其依赖性$ f = f = f = f^c+f^r $ f^c+f^r $ f^r $。特别是，与同一总分子量相同的线性或星形分子相比，我们获得了这种复杂聚合物体系结构的紧凑型（尺寸度量减小）的定量估计值。数值模拟证实了理论预测，$ r_g /r_h $随着$ f $的增加而降低了统一。这些发现提供了与$θ$解决方案中不同ARM架构的复杂聚合物的定性描述。
The present research is dedicated to provide deeper understanding of the impact of complex architecture of branched polymers on their behaviour in solvents. The folding dynamics of macromolecules and hydrodynamics of polymer fluids are strongly dependent on size and shape measures of single macromolecules, which in turn are determined by their topology. For this aim, we use combination of analytical theory, based on path integration method, and molecular dynamics simulations to study structural properties of complex Gaussian polymers containing $f^c$ linear branches and $f^r$ closed loops grafted to the central core. Using theory we determine the size measures such as gyration radius $R_g$ and the hydrodynamic radii $R_H$, and obtain the estimates for the size ratio $R_g /R_H$ with its dependence on the functionality $f=f^c+f^r$ of grafted polymers. In particular, we obtain the quantitative estimate of compactification (decrease of size measure) of such complex polymer architectures with increasing number of closed loops $f^r$ as compared with linear or star-shape molecules of the same total molecular weight. Numerical simulations corroborate theoretical prediction that $R_g /R_H$ decreases towards unity with increasing $f$. These findings provide qualitative description of complex polymers with different arm architecture in $θ$ solutions.
