Molecular dynamic simulations on tensile mechanical properties of single-walled carbon nanotubes with and without hydrogen storage

2002 ◽  
Vol 23 (1-4) ◽  
pp. 166-174 ◽  
Author(s):  
L.G Zhou ◽  
S.Q Shi
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Hydrogen Storage ◽  
Molecular Dynamic ◽  
Single Walled Carbon Nanotubes ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

Buckling Behaviors of Imperfect Single-Walled Carbon Nanotubes: A Molecular Dynamic Simulation

2011 ◽  
Vol 110-116 ◽  
pp. 3831-3837
Author(s):  
Yong Li ◽  
Zao Yang Guo ◽  
Bei Peng
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamic ◽  
Critical Strain ◽  
Single Walled Carbon Nanotubes ◽  
Dynamic Simulations ◽  
Single Walled Carbon ◽  
Atomic Vacancy ◽  
Walled Carbon Nanotubes ◽  
Classic Molecular Dynamic

Carbon nanotube has attracted tremendous scientific and industrial interests due to its exceptional mechanical, electrical and thermal properties. In this paper, classic molecular dynamic simulations are carried out to investigate the buckling behaviors and mechanical properties of single-walled carbon nanotubes under axial compression, both for perfect and imperfect ones introducing atomic vacancies. The effect of chirality, diameter, quantity and position of vacancy are systematically studied. The simulation results reveal that their mechanical properties such as Young’s modulus, critical strain and stress suffering a significant decline as the increasing numbers of vacancies. It is also found that the critical stress and strain are sensitive to position of atomic vacancy. Carbon nanotubes with vacancies located at the center have lower critical strain and are easier to reach the failure stage than those with vacancies at both sides.

ChemInform Abstract: A Hydrogen Storage Mechanism in Single-Walled Carbon Nanotubes.

ChemInform ◽  
2010 ◽  
Vol 32 (34) ◽  
pp. no-no
Author(s):  
Seung Mi Lee ◽  
Kay Hyeok An ◽  
Young Hee Lee ◽  
Gotthard Seifert ◽  
Thomas Frauenheim
Keyword(s):  
Carbon Nanotubes ◽  
Hydrogen Storage ◽  
Single Walled Carbon Nanotubes ◽  
Storage Mechanism ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes
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