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Molecular dynamics simulation of the folding of single alkane chains with different lengths on single-walled carbon nanotubes and graphene

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Abstract

Chain folding is an important step during polymer crystallization. In order to study the effects of the surface on chain folding, molecular dynamics simulations of the folding of different alkane chains on three kinds of single-walled carbon nanotubes (SWCNTs) and graphene were performed. The folding behaviors of the single alkane chains on these surfaces were found to be different from their folding behaviors in vacuum. The end-to-end distances of the chains were calculated to explore the chain folding. An increasing tendency to fold into two or more stems with increasing alkane chain length was observed. This result indicates that the occurrence and the stability of chain folding are related to the surface curvature, the diameter of the SWCNT, and surface texture. In addition, the angle between the direction of the alkane chain segment and the direction of the surface texture was measured on different surfaces.

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Acknowledgements

This work is supported by the Program for Innovative Research Team in the University of Tianjin (grant number TD13-5074). Financial support was provided by young and middle-aged teacher of Tianjin Normal University (52XC1201).

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Authors and Affiliations

  1. Tianjin Key Laboratory of Structure and Performance for Functional Molecules, Key Laboratory of Inorganic–Organic Hybrid Functional Material Chemistry, Ministry of Education, College of Chemistry, Tianjin Normal University, Tianjin, People’s Republic of China

    Yan Fang Liu & Hua Yang

  2. School of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin, 150080, People’s Republic of China

    Hui Zhang

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  1. Yan Fang Liu
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  2. Hua Yang
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Correspondence to Hua Yang.

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Liu, Y.F., Yang, H. & Zhang, H. Molecular dynamics simulation of the folding of single alkane chains with different lengths on single-walled carbon nanotubes and graphene. J Mol Model 24, 140 (2018). https://doi.org/10.1007/s00894-018-3675-y

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  • DOI: https://doi.org/10.1007/s00894-018-3675-y

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