An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers

IF 1.8 4区 工程技术 Q3 POLYMER SCIENCE
Pramod Kumar Patel, Sumit Basu
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Abstract

The entanglement length plays a key role in deciding many important properties of thermoplastics. A number of computational techniques exist for the determination of entanglement length. In Ahmad et al.,[1] a method is proposed that treats a macromolecular chain as a 1D open curve and identifies entanglements by computing the linking number between two such interacting curves. If the curves wind around each other, a topological entanglement is detected. However, the entanglement length that is measured in experiments is assumed to be between rheological entanglements, which are clusters of such topological entanglements that collectively anchor the interacting chains strongly. In this article, the method of clustering topological entanglements into rheological ones is further elaborated and the robustness of the method is assessed. It is shown that this method estimates an entanglement length that depends on the forcefield chosen and is reasonably constant for chain lengths longer than the entanglement length. For shorter chain lengths, the method returns an infinite value of entanglement length indicating that the sample is unentangled. Moreover, in spite of using a geometry‐based algorithm for clustering topological entanglements, the estimated entanglement length retains known empirical connections with physical attributes associated with the ensemble.
计算线性聚合物集合中纠缠的算法
缠结长度在决定热塑性塑料的许多重要特性方面起着关键作用。有许多计算技术可用于确定缠结长度。Ahmad 等人[1] 提出了一种方法,将大分子链视为一维开放曲线,通过计算两条相互作用曲线之间的连接数来识别纠缠。如果两条曲线相互缠绕,就能检测到拓扑纠缠。然而,实验中测量到的纠缠长度被假定为流变纠缠之间的长度,而流变纠缠是此类拓扑纠缠的集群,它们共同将相互作用的链牢固地固定在一起。本文进一步阐述了将拓扑纠缠聚类为流变纠缠的方法,并评估了该方法的稳健性。研究表明,该方法估算出的纠缠长度取决于所选择的力场,对于长度大于纠缠长度的链而言,纠缠长度是合理恒定的。对于较短的链长,该方法返回的纠缠长度值为无穷大,表明样本未被纠缠。此外,尽管使用了基于几何的算法对拓扑纠缠进行聚类,但估计的纠缠长度仍保留了已知的与集合相关物理属性的经验联系。
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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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