一个简单的自回避行走过程作为一个合理的非常规generator的聚合物线性链
A simple self-avoiding walking process as a reasonable non-conventional generator of polymeric linear chains
摘要：
在这项工作中，我们提出了一个简单而有效的生成器的聚合物线性链，基于一个随机的自避免行走过程。链是使用离散的增长过程，在立方网络中，在有限的时间内，没有边界限制，没有探索所有的配置空间。首先，我们彻底描述链形态探索两个特征距离，回转半径和端到端距离的统计。此外，我们研究了平均特征距离与步数（N）的依赖关系。尽管我们的程序很简单，我们得到了普遍的临界指数，这是非常好的协议与以前的值在文献中报道。此外，研究了单体-单体相互作用和弯曲能之间的平衡，我们发现，最初，链的发展是通过多次加倍，形成一个集团，并增加其能量。在达到给定的步数后，链拉伸并逃离团簇，这导致其相互作用能的降低。然而，弯曲能的行为表明，链遵循相同的折叠途径，在这两个制度。此外，我们还表征所获得的链的能量，结合当地的相互作用能与其相应的弯曲能，但在一个离散的版本。这种分析是相关的，因为它允许区分具有相同相互作用能但具有不同结构的链。
英文摘要：
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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