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Position and Orientation Distributions for Locally Self-Avoiding Walks in the Presence of Obstacles

机译:存在障碍物时局部自我回避步行的位置和方向分布

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摘要

This paper presents a new approach to study the statistics of lattice random walks in the presence of obstacles and local self-avoidance constraints (excluded volume). By excluding sequentially local interactions within a window that slides along the chain, we obtain an upper bound on the number of self-avoiding walks (SAWs) that terminate at each possible position and orientation. Furthermore we develop a technique to include the effects of obstacles. Thus our model is a more realistic approximation of a polymer chain than that of a simple lattice random walk, and it is more computationally tractable than enumeration of obstacle-avoiding SAWs. Our approach is based on the method of the lattice-motion-group convolution. We develop these techniques theoretically and present numerical results for 2-D and 3-D lattices (square, hexagonal, cubic and tetrahedral/diamond). We present numerical results that show how the connectivity constant μ changes with the length of each self-avoiding window and the total length of the chain. Quantities such as 〈R〉 and others such as the probability of ring closure are calculated and compared with results obtained in the literature for the simple random walk case.
机译:本文提出了一种新的方法来研究在存在障碍物和局部自我避免约束(排除体积)的情况下晶格随机游走的统计量。通过排除沿链滑动的窗口内的顺序局部交互作用,我们获得了在每个可能的位置和方向终止的自我避免步行(SAW)数量的上限。此外,我们开发了一种包括障碍物影响的技术。因此,与简单的晶格随机游走相比,我们的模型对聚合物链的逼近更为逼真,并且比避免障碍的SAW枚举更易于计算。我们的方法是基于格运动组卷积的方法。我们从理论上开发了这些技术,并给出了2维和3维晶格(正方形,六角形,立方和四面体/菱形)的数值结果。我们提供了数值结果,显示了连接常数μ如何随每个自规窗口的长度和链的总长度而变化。计算诸如〈R〉的数量以及诸如闭合环的概率之类的数量,并将其与文献中针对简单随机行走情况获得的结果进行比较。

著录项

  • 期刊名称 other
  • 作者单位
  • 年(卷),期 -1(49),6
  • 年度 -1
  • 页码 1701–1715
  • 总页数 40
  • 原文格式 PDF
  • 正文语种
  • 中图分类
  • 关键词

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