Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes

doi:10.1088/1674-1056/23/10/106105

›› 2014, Vol. 23 ›› Issue (10): 106105-106105.doi: 10.1088/1674-1056/23/10/106105

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes

崔树稳^{a b}, 朱如曾^b, 王小松^c, 杨洪秀^d

a Department of Physics and Electronic Information, Cangzhou Normal University, Cangzhou 061001, China;
b State Key Laboratory of Nonlinear Mechanics (LNM) and Key Laboratory of Microgravity, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China;
c Institute of Mechanics and Power Engineering, Henan Polytechnic University, Jiaozuo 454003, China;
d Cangzhou Normal University Library, Cangzhou Normal University, Cangzhou 061001, China

收稿日期:2013-11-13 修回日期:2014-05-22 出版日期:2014-10-15 发布日期:2014-10-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11072242).

Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes

Cui Shu-Wen (崔树稳)^{a b}, Zhu Ru-Zeng (朱如曾)^b, Wang Xiao-Song (王小松)^c, Yang Hong-Xiu (杨洪秀)^d

a Department of Physics and Electronic Information, Cangzhou Normal University, Cangzhou 061001, China;
b State Key Laboratory of Nonlinear Mechanics (LNM) and Key Laboratory of Microgravity, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China;
c Institute of Mechanics and Power Engineering, Henan Polytechnic University, Jiaozuo 454003, China;
d Cangzhou Normal University Library, Cangzhou Normal University, Cangzhou 061001, China

Received:2013-11-13 Revised:2014-05-22 Online:2014-10-15 Published:2014-10-15
Contact: Zhu Ru-Zeng E-mail:Zhurz@lnm.imech.ac.cn
About author:61.46.Fg; 78.67.Bf; 87.10.Tf
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11072242).

摘要/Abstract

摘要： The effects of the diameters of single-walled carbon nanotubes (SWCNTs) (7.83 Å to 27.40 Å) and temperature (20 K-45 K) on the equilibrium structure of an argon cluster are systematically studied by molecular dynamics simulation with consideration of the SWCNTs to be fixed. Since the diameters of SWCNTs with different chiralities increase when temperature is fixed at 20 K, the equilibrium structures of the argon cluster transform from monoatomic chains to helical and then to multishell coaxial cylinders. Chirality has almost no noticeable influence on these cylindrosymmetric structures. The effects of temperature and a non-equilibrium sudden heating process on the structures of argon clusters in SWCNTs are also studied by molecular dynamics simulation.

关键词: carbon nanotubes, argon cluster, molecular dynamics simulation

Abstract: The effects of the diameters of single-walled carbon nanotubes (SWCNTs) (7.83 Å to 27.40 Å) and temperature (20 K-45 K) on the equilibrium structure of an argon cluster are systematically studied by molecular dynamics simulation with consideration of the SWCNTs to be fixed. Since the diameters of SWCNTs with different chiralities increase when temperature is fixed at 20 K, the equilibrium structures of the argon cluster transform from monoatomic chains to helical and then to multishell coaxial cylinders. Chirality has almost no noticeable influence on these cylindrosymmetric structures. The effects of temperature and a non-equilibrium sudden heating process on the structures of argon clusters in SWCNTs are also studied by molecular dynamics simulation.

Key words: carbon nanotubes, argon cluster, molecular dynamics simulation

中图分类号: (Nanotubes)

61.46.Fg

78.67.Bf (Nanocrystals, nanoparticles, and nanoclusters) 87.10.Tf (Molecular dynamics simulation)

崔树稳, 朱如曾, 王小松, 杨洪秀. Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes[J]. , 2014, 23(10): 106105-106105.

Cui Shu-Wen (崔树稳), Zhu Ru-Zeng (朱如曾), Wang Xiao-Song (王小松), Yang Hong-Xiu (杨洪秀). Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes[J]. Chin. Phys. B, 2014, 23(10): 106105-106105.

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Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes

Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes

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