Mapping onto Ideal Chains Overestimates Self-Entanglements in Polymer Melts,ACS Macro Letters

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Mapping onto Ideal Chains Overestimates Self-Entanglements in Polymer Melts
ACS Macro Letters ( IF 5.1 ) Pub Date : 2018-06-08 00:00:00 , DOI: 10.1021/acsmacrolett.8b00210
Hendrik Meyer ₁ , Eric Horwath ₂ , Peter Virnau _{2,

3}

Affiliation

We analyze the occurrence of knots, their spectrum, and sizes in polymer melts. Surprisingly, the number of knots in melt conformations is much lower than expected from a mapping to a random walk with the same Kuhn segment length. The effective random walk severely overrates the occurrence of knots and their complexity, particularly when compared to melts of flexible chains, indicating that nontrivial effects due to remnants of self-avoidance play a role for the chain lengths considered in this numerical study. For melt chains with higher persistence length, the effect is less pronounced. In addition, we find that chains in a melt have a knot structure very similar to dilute single chains close to the collapse transition. We finally show that typical equilibration procedures are well-suited to relax the topology in melts.

中文翻译：

映射到理想链上高估了聚合物熔体中的自缠结

我们分析了聚合物熔体中结的出现、它们的光谱和尺寸。令人惊讶的是，从映射到具有相同库恩段长度的随机游走，熔体构象中的结数远低于预期。有效的随机游走严重高估了结的发生及其复杂性，特别是与柔性链的熔化相比时，这表明由于自我回避的残余引起的非平凡效应对本数值研究中考虑的链长度起作用。对于具有较高持久长度的熔体链，效果不太明显。此外，我们发现熔体中的链具有非常类似于接近塌缩转变的稀释单链的结结构。我们最终表明，典型的平衡程序非常适合放松熔体中的拓扑结构。

更新日期：2018-06-08

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