Molecular Dynamics Simulation of Hydrogen Storage in Single-Walled Carbon Nanotubes
Date Issued
2004
Date
2004
Author(s)
Huang, Yi-Xiang
DOI
zh-TW
Abstract
In this paper, the molecular dynamics (MD) is used to simulate the hydrogen storage in single-walled carbon nanotubes (SWNTs). In according to the result of experiment we assume the hydrogen storage in SWNTs is physical absorption. We select Lennard-Jones potential to represent the intermolecular force acting between hydrogen (H2) molecules. The interactions between carbons of nanotube are modeled with Tersoff potential. The Verlet leapfrog algorithm is used to calculate the trajectories of atoms. The rescaling technique is utilized to keep temperature of system. In this thesis, the absolute adsorption weight, volumetric adsorption, and excess gravimetric storage capacity in one SWNT and three SWNTs are simulated at 77˚K and 300˚K. In the procedure, the hydrogen molecules are absorpted to interior and exterior of SWNT and the space between SWNTs. It is found that absolute absorption is decreasing with increasing temperature and increasing with pressure. In addition, the other parameters, including the diameter of carbon nanotube, the space between SWNT, play a small role in the hydrogen storage of SWNT. Finally, we observe that deformation of bigger carbon nanotube deformed could not only affect the hydrogen storage in carbon nanotubes but also provide a direction to simulate array of infinite carbon nanotubes in further studies.
Subjects
儲氫
分子動力
奈米碳管
molecular dynamics
carbon nanotube
hydrogen storage
Type
thesis
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