Molecular dynamics simulation of melting and crystallization processes of polyethylene clusters confined in armchair single-walled carbon nanotubes

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• 作者：Zhou Zhou (1)
  Jinjian Wang (1)
  Xiaolei Zhu (1)
  Xiaohua Lu (1)
  Wenwen Guan (1)
  Yuchen Yang (1)
  
• 关键词：Carbon nanotube ; Crystallization ; Melting ; Molecular dynamics simulation ; Polyethylene cluster
• 刊名：Journal of Molecular Modeling
• 出版年：2015
• 出版时间：January 2015
• 年：2015
• 卷：21
• 期：1
• 全文大小：1,528 KB
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• 作者单位：Zhou Zhou (1)
  Jinjian Wang (1)
  Xiaolei Zhu (1)
  Xiaohua Lu (1)
  Wenwen Guan (1)
  Yuchen Yang (1)
  
  1. State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing Tech University, Nanjing, 210009, China
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023

文摘

The confined interaction is important to understand the melting and crystallization of polymers within single-wall carbon tube (SWNT). However, it is difficult for us to observe this interaction. In the current work, the structures and behaviors of melting and crystallization for polyethylene (PE) clusters confined in armchair single-walled carbon nanotubes ((n,n)-SWNTs) are investigated and examined based on molecular dynamics (MD) simulations. The nonbonded energies, structures, Lindemman indices, radial density distributions, and diffusion coefficients are used to demonstrate the features of melting phase transition for PE clusters confined in (n,n)-SWNTs. The chain end-to-end distance (R n) and chain end-to-end distribution are used to examine the flexibility of the PE chain confined in SWNT. The global orientational order parameter (P2) is employed to reveal the order degree of whole PE polymer. The effect of polymerization degree on melting temperature and the influence of SWNT chirality on structure of PE cluster are examined and discussed. Results demonstrate that within the confined environment of SWNT, PE clusters adopt novel co-axial crystalline layer structure, in which parallel chains of each layer are approximately vertical to tube axis. The disordered-ordered transformation of PE chains in each layer is an important structural feature for crystallization of confined PE clusters. SWNTs have a considerable effect on the structures and stabilities of the confined PE clusters.