Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes

The effects of the diameters of single-walled carbon nanotubes （SWCNTs） （7.83A to 27.40A） 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 SWCN...

Full description

Saved in:
Bibliographic Details
Published inChinese physics B Vol. 23; no. 10; pp. 378 - 382
Main Author 崔树稳 朱如曾 王小松 杨洪秀
Format Journal Article
LanguageEnglish
Published 01.10.2014
Subjects
Argon
Chirality
Clusters
Heating
Helical
Molecular dynamics
Molecular structure
Simulation
Single wall carbon nanotubes
分子动力学模拟
单原子链
单壁碳纳米管
平衡结构
模拟温度
氩气
管内
集群
Online AccessGet full text
ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/23/10/106105

Cover

More Information
Summary:The effects of the diameters of single-walled carbon nanotubes （SWCNTs） （7.83A to 27.40A） 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.
Bibliography:carbon nanotubes, argon cluster, molecular dynamics simulation
The effects of the diameters of single-walled carbon nanotubes （SWCNTs） （7.83A to 27.40A） 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.
Cui Shu-Wen, Zhu Ru-Zeng., Wang Xiao-Song, and Yang Hong-Xiu（ a） Department of Physics and Electronic Information, Cangzhou Normal University, Cangzhou 061 O01, 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
11-5639/O4
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/23/10/106105