Molecular dynamics simulation of an argon cluster filled inside carbon nanotubes  

作　　者：崔树稳 朱如曾 王小松 杨洪秀 

机构地区：[1]Department of Physics and Electronic Information, Cangzhou Normal University [2]State Key Laboratory of Nonlinear Mechanics (LNM) and Key Laboratory of Microgravity,Institute of Mechanics, Chinese Academy of Sciences [3]Institute of Mechanics and Power Engineering, Henan Polytechnic University [4]Cangzhou Normal University Library [5]Cangzhou Normal University

出　　处：《Chinese Physics B》2014年第10期378-382,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.11072242)

摘　　要：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.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.

关 键 词：carbon nanotubes argon cluster molecular dynamics simulation 

分 类 号：TB383.1[一般工业技术—材料科学与工程]