蒙特卡罗模拟中环状聚合物构象的浓度依赖性

Concentration Dependence of Ring Polymer Conformations from Monte Carlo Simulations.

作者信息

Reigh Shang Yik, Yoon Do Y

机构信息

Department of Chemistry, Seoul National University, Seoul, 151-747, Korea.

Theoretical Soft Matter and Biophysics, Institute of Complex Systems and Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany.

出版信息

ACS Macro Lett. 2013 Apr 16;2(4):296-300. doi: 10.1021/mz300587v. Epub 2013 Mar 26.

DOI:10.1021/mz300587v

PMID:35581754

Abstract

The concentration dependence of the conformations of ring polymers is investigated by lattice Monte Carlo simulations and compared with that of linear polymers. The relative radii of gyration of linear polymers follow a universal master curve as a function of the scaled concentration for various chain lengths, with a scaling relationship ⟨⟩ ∼ ϕ, which is consistent with scaling theory and neutron scattering experiments. Ring polymers of different lengths also follow a universal behavior with a broad crossover to a scaling behavior ⟨⟩ ∼ ϕ for long chains. The scaling relationship between the concentration dependence and the chain-length dependence of the radius of gyration implies ⟨⟩ ∼ , indicating highly collapsed conformations for long-chain ring polymers in the melt.

摘要

通过晶格蒙特卡罗模拟研究了环状聚合物构象的浓度依赖性，并与线性聚合物的浓度依赖性进行了比较。线性聚合物的相对回转半径作为不同链长的标度浓度的函数遵循一条通用的主曲线，具有标度关系〈〉∼ϕ，这与标度理论和中子散射实验一致。不同长度的环状聚合物也遵循一种通用行为，对于长链聚合物，会广泛地交叉到〈〉∼ϕ的标度行为。回转半径的浓度依赖性和链长依赖性之间的标度关系意味着〈〉∼ ，表明熔体中长链环状聚合物具有高度压缩的构象。