Computational Simulation of Methane Adsorption in Single-Walled Carbon Nanotube

Ke Rong He; Zhi Chu Lu

doi:10.4028/www.scientific.net/amm.63-64.983

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Computational Simulation of Methane Adsorption in Single-Walled Carbon Nanotube

Ke Rong He Zhi Chu Lu

Year: 2011 Journal: Applied Mechanics and Materials Vol: 63-64 Pages: 983-986 Publisher: Trans Tech Publications

DOI: 10.4028/www.scientific.net/amm.63-64.983

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Abstract

In this paper, methane adsorption in single-walled carbon nanotube (SWNT) has been simulated by using the grand canonical ensemble Monte Carlo (GCMC) method. Lennard-Jones (LJ) potential is used to represent the fluid-fluid interaction, and integral method is used to calculation of the potential between fluid molecules and carbon atoms. In the simulation, adsorption isotherms of methane in the (15, 15), (20, 20), (25, 25) and (30, 30) SWNT are simulated.

Keywords:

Carbon nanotube Methane Adsorption Materials science Molecular dynamics Monte Carlo method Grand canonical ensemble Carbon fibers Molecule Nanotechnology Computational chemistry Chemical physics Physical chemistry Chemistry Composite material Organic chemistry Composite number Mathematics

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Carbon Nanotubes in Composites

Physical Sciences → Materials Science → Materials Chemistry

Phase Equilibria and Thermodynamics

Physical Sciences → Engineering → Biomedical Engineering

Advanced Physical and Chemical Molecular Interactions

Physical Sciences → Chemistry → Physical and Theoretical Chemistry

Computational Simulation of Methane Adsorption in Single-Walled Carbon Nanotube

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