Formation of Multiple-Helical Core-Shell Structure from Polyphenyl and Boron Nitride Nanotube,Advanced Theory and Simulations

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Formation of Multiple-Helical Core-Shell Structure from Polyphenyl and Boron Nitride Nanotube
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-05-31 , DOI: 10.1002/adts.202100078
Houbo Yang ₁ , Danhui Zhang ₁ , Ruquan Liang ₁ , Zhongkui Liu ₁ , Yuanmei Song ₁ , Liu Yang ₁ , Anmin Liu ₂

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In this manuscript, a multiple-helical core-shell structure is studied from polyphenyl and boron nitride nanotube (BNNT) through the molecular dynamics simulation. The results exhibited that polyphenyl is constrained in the inside of BNNT and self-coiled to a helical configuration. In these systems, both the van der Waals potential well and the π–π stacking interaction between the polyphenyl and BNNT play a key role in the formation of helical nanostructures. The final configuration of composites can be influenced by many factors such as the diameter of BNNT, the chain number of polymer, the length of polymer, and the simulation temperature which are investigated in detail. This theory research about polyphenyl and BNNT may supply more theoretical foundation in chemical functionalization and helical polymer synthesis, which can be helpful for fabricating nanoscale devices.

中文翻译：

从聚苯和氮化硼纳米管形成多螺旋核壳结构

在这份手稿中，通过分子动力学模拟研究了多螺旋核壳结构，从聚苯和氮化硼纳米管 (BNNT)。结果表明，聚苯被限制在 BNNT 内部并自卷成螺旋结构。在这些系统中，范德华势阱和多苯基与 BNNT 之间的 π-π 堆积相互作用在螺旋纳米结构的形成中起着关键作用。复合材料的最终构型会受到许多因素的影响，例如 BNNT 的直径、聚合物的链数、聚合物的长度以及详细研究的模拟温度。这项关于聚苯和BNNT的理论研究可能为化学功能化和螺旋聚合物合成提供更多的理论基础，

更新日期：2021-07-14

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