回转半径
水动力半径
聚合物
回转
高分子
半径
高斯分布
分子动力学
星形聚合物
统计物理学
折叠(DSP实现)
材料科学
物理
化学物理
化学
数学
计算化学
计算机科学
几何学
共聚物
核磁共振
工程类
电气工程
生物化学
计算机安全
作者
K. Haydukivska,Viktoria Blavatska,Jarosław Paturej
标识
DOI:10.1038/s41598-020-70649-z
摘要
Abstract We study the impact of arm architecture of polymers with a single branch point on their structure in solvents. Many physical properties of polymer liquids strongly dependent on the size and shape measures of individual macromolecules, which in turn are determined by their topology. Here, we use combination of analytical theory, based on path integration method, and molecular dynamics simulations to study structural properties of complex Gaussian polymers containing $$f^c$$ f c linear branches and $$f^r$$ f r closed loops grafted to the central core. We determine size measures such as the gyration radius $$R_g$$ R g and the hydrodynamic radii $$R_H$$ R H , and obtain the estimates for the size ratio $$R_g /R_H$$ R g / R H with its dependence on the functionality $$f=f^c+f^r$$ f = f c + f r of grafted polymers. In particular, we obtain the quantitative estimate of the degree of compactification of these polymers with increasing number of closed loops $$f^r$$ f r as compared to linear or star-shape molecules of the same total molecular weight. Numerical simulations corroborate theoretical prediction that $$R_g /R_H$$ R g / R H decreases towards unity with increasing f . These findings provide qualitative description of polymers with complex architecture in $$\theta $$ θ solvents.
科研通智能强力驱动
Strongly Powered by AbleSci AI