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Estimation of Persistence Lengths of Semiflexible Polymers: Insight from Simulations

机译:半柔性聚合物的持久性长度估计:来自仿真的洞察力

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摘要

The persistence length of macromolecules is one of their basic characteristics, describing their intrinsic local stiffness. However, it is difficult to extract this length from physical properties of the polymers, diiferent recipes may give answers that disagree with each other. Monte Carlo simulations are used to elucidate this problem, giving a comparative discussion of two lattice models, the self-avoiding walk model extended by a bond bending energy, and bottle-brush polymers described by the bond fluctuation model. The conditions are discussed under which a description of such macromolecules by Kratky— Porod wormlike chains holds, and the question to what extent the persistence length depends on external conditions (such as solvent quality) is considered. The scattering function of semiflexible polymers is discussed in detail, a comparison to various analytic treatments is given, and an outlook to experimental work is presented.
机译:大分子的持久长度是其基本特征之一,描述了其固有的局部刚度。但是,很难从聚合物的物理性质中提取该长度,不同的配方可能会给出彼此不一致的答案。蒙特卡洛模拟用于阐明此问题,对两个晶格模型进行了比较讨论,两个模型分别是通过键弯曲能扩展的自回避行走模型和通过键波动模型描述的瓶刷聚合物。讨论了用克拉奇-波罗德蠕虫状链描述此类大分子的条件,并考虑了持久长度在多大程度上取决于外部条件(例如溶剂质量)的问题。详细讨论了半柔性聚合物的散射功能,与各种分析方法进行了比较,并对实验工作进行了展望。

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