Computer Simulations of Hydrogen Adsorption in Single-walled Carbon Nanotubes

Abstract

Abstract: The adsorption of hydrogen gas into single-walled carbon nanotubes (SWNTs) is studied by Grand Canonical Monte Carlo simulation. Hydrogen-hydrogen and hydrogen-carbon interactions are both modeled with Lennard-Jones potential. Hydrogen-carbon interactions are integrated over the whole nanotube to get the molecule-wall interactions. Five adsorption isotherms of different tube diameters at 293 Kand two adsorption curves of different van der Waals (VDW) distances at 293 Kand 5 MPa are displayed. The influence on adsorption of different SWNTs' diameters and VDWdistances are discussed.

Key words: Monte Carlo simulation, Single walled carbon nanotubes, Adsorption

CLC Number:

O647.3

TrendMD:

GU Chong, GAO Guang-Hua, YU Yang-Xin, MAO Zong-Qiang . Computer Simulations of Hydrogen Adsorption in Single-walled Carbon Nanotubes[J]. Chem. J. Chinese Universities, 2001, 22(6): 958.

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Computer Simulations of Hydrogen Adsorption in Single-walled Carbon Nanotubes

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