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Formation of Multiple‐Helical Core‐Shell Structure from Polyphenyl and Boron Nitride Nanotube
Author(s) -
Yang Houbo,
Zhang Danhui,
Liang Ruquan,
Liu Zhongkui,
Song Yuanmei,
Yang Liu,
Liu Anmin
Publication year - 2021
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.202100078
Subject(s) - materials science , boron nitride , van der waals force , nanotube , polymer , nanoscopic scale , stacking , nanotechnology , molecular dynamics , nanostructure , boron , chemical physics , chemical engineering , molecule , computational chemistry , composite material , chemistry , carbon nanotube , organic chemistry , engineering
Abstract 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.