Monte Carlo Simulation of Long Hard-Sphere Polymer Chains in Two to Five Dimensions

IF 1.8 4区 工程技术 Q3 POLYMER SCIENCE Macromolecular Theory and Simulations Pub Date : 2023-03-18 DOI:10.1002/mats.202200080
Stefan Schnabel, Wolfhard Janke
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引用次数: 1

Abstract

Simulations are performed for long hard-sphere polymer chains using a recently developed binary-tree based Monte Carlo method. Systems in two to five dimensions with free and periodic boundary conditions and up to 107 repeat units are considered. The analysis is focused on scaling properties of the end-to-end distance and the entropy and their dependence on the sphere diameter. To this end new methods for measuring entropy and its derivatives are introduced. By determining the Flory exponent ν and the weakly universal amplitude ratio of end-to-end distance to radius of gyration we find that the system generally reproduces the behavior of self-avoiding lattice walks in strong support of universality.

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二至五维长硬球聚合物链的蒙特卡罗模拟
我们使用最近开发的基于二叉树的蒙特卡罗方法对长硬球聚合物链进行了模拟。考虑了具有自由和周期边界条件的二维至五维系统,其重复单元高达$10^7$。我们重点研究了端到端距离的尺度特性和熵及其对球直径的依赖关系。为此,介绍了测量熵及其导数的新方法。通过确定Flory指数$\nu$和端到端距离与旋转半径的弱通用幅值比,我们发现系统在强通用性的支持下一般再现了自回避格行走的行为。
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来源期刊
Macromolecular Theory and Simulations
Macromolecular Theory and Simulations 工程技术-高分子科学
CiteScore
3.00
自引率
14.30%
发文量
45
审稿时长
2 months
期刊介绍: Macromolecular Theory and Simulations is the only high-quality polymer science journal dedicated exclusively to theory and simulations, covering all aspects from macromolecular theory to advanced computer simulation techniques.
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