论文标题

一个简单的自我避免步行过程,作为聚合线性链的合理的非规定发电机

A simple self-avoiding walking process as a reasonable non-conventional generator of polymeric linear chains

论文作者

B., David R. Avellaneda, González, Ramón E. R.

论文摘要

在这项工作中,我们基于随机的自我避免行走过程,提出了一个简单有效的聚合线性链发电机。这些链是使用离散的增长过程,在立方网络和有限的时间内生成的,没有边界限制,而无需探索所有配置空间。首先,我们详尽地描述了探索两个特征距离的统计数据,回旋半径和端到端距离的统计。此外,我们检查了平均特征距离的依赖性(n)。尽管我们的程序很简单,但我们获得了通用的关键指数,这与文献中报道的先前价值非常吻合。此外,研究单体 - 理学器相互作用与弯曲能之间的平衡,我们发现最初,链条通过多倍加倍而发展,形成簇并增加其能量。在达到给定数量的步骤后,链条从集群中伸展并逃离,从而减少了其相互作用能量。但是,弯曲能的行为表明,链条在这两个方案中都遵循相同的折叠途径。此外,我们还表征了所获得的链的能量,将局部相互作用能量与相应的弯曲能相结合,但在离散版本中。该分析是相关的,因为它允许区分相等相互作用能量但不同结构的链之间。

In this work, we present a simple and efficient generator of polymeric linear chains, based on a random self-avoiding walk process. The chains are generated using a discrete process of growth, in cubic networks and in a finite time, without border limits and without exploring all the configurational space. First, we thoroughly describe the chains morphology exploring the statistics of two characteristic distances, the radius of gyration and the end-to-end distance. Moreover, we examine the dependence of mean characteristic distances with the number of steps (N). Despite the simplicity of our procedure, we obtain universal critical exponents, which are in very good agreement with previous values reported in the literature. Moreover, studying the balance between the monomer-monomer interaction and the bending energy, we find that initially, the chains develop by multiple doubling, forming a cluster and increasing its energy. After reaching a given number of steps, the chains stretch and flee from the cluster, which results in a reduction of its interaction energy. However, the behaviour of the bending energy reveals that the chains follow the same folding pathway in both regimes. Additionally, we also characterize the energy of the obtained chains, combining the local interaction energy with its corresponding bending energy but in a discrete version. This analysis is relevant because it allows differentiating between chains of equal interaction energy but with different structures.

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