Computational Simulation of Methane Adsorption in Single-Walled Carbon Nanotube
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.
Helen Zhang and David Jin
K. R. He and Z. C. Lu, "Computational Simulation of Methane Adsorption in Single-Walled Carbon Nanotube", Applied Mechanics and Materials, Vols. 63-64, pp. 983-986, 2011