Molecular dynamics simulation of transversely isotropic elastic properties of carbon nanocones

2021 ◽  
Vol 96 (3) ◽  
pp. 035702
Author(s):  
Seyed Saeid Taheri ◽  
Mir Masoud Seyyed Fakhrabadi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Properties ◽  
Transversely Isotropic ◽  
Dynamics Simulation ◽  
Carbon Nanocones

A molecular dynamics simulation study of elastic properties of HMX

2003 ◽  
Vol 119 (14) ◽  
pp. 7417-7426 ◽  
Author(s):  
Thomas D. Sewell ◽  
Ralph Menikoff ◽  
Dmitry Bedrov ◽  
Grant D. Smith
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Properties ◽  
Simulation Study ◽  
Dynamics Simulation

HELIUM ADSORPTION ON CARBON NANOCONES WITH DIFFERENT DISCLINATION ANGLE: MOLECULAR DYNAMICS SIMULATION

NANO ◽  
2012 ◽  
Vol 07 (03) ◽  
pp. 1250023 ◽  
Author(s):  
ROYA MAJIDI
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Adsorption Capacity ◽  
Gas Storage ◽  
Considerable Effect ◽  
Dynamics Simulation ◽  
Carbon Nanocones ◽  
Helium Atoms ◽  
Adsorption Capacities ◽  
Helium Adsorption

We have used molecular dynamics simulation to study the influence of disclination angle on helium adsorption capacity of carbon nanocones (CNCs). Adsorption capacities of 180°, 240° and 300° CNCs have been compared at various temperatures. The results indicate that helium atoms adsorb on internal and external surfaces of the CNCs. At saturation conditions, the endohedral adsorption coverage is decreased by increasing the disclination angle, while the exohedral adsorption coverage is independent of this angle. It is also found that temperature has a considerable effect on the adsorbed amount. Comparison of the adsorption on CNCs with carbon nanotubes indicates that the adsorption capacity of cones is greater than those of tubes. Our results confirm the fact that the CNCs are good candidate for gas storage.

Sign in / Sign up

Export Citation Format

Share Document