Optimaization of Single-Walled Carbon Nanotube for Adsorption of Methane
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, Lennard-Jones potential and integral method are used to calculation of the potential between fluid molecules and carbon atoms, respectively. In the simulation, two methods of calculation of potential between fluid molecules and SWNT are compared. The potential calculated by the two methods are almost the same. Then the influence of diameter of SWNT on the usable capacity ratio (UCR) is analyzed, and the parameters of the SWNT which has the best adsorption performance at 300K is recommended under certain pressure.
Yungang Li, Pengcheng Wang, Liqun Ai, Xiaoming Sang and Jinglong Bu
K. R. He "Optimaization of Single-Walled Carbon Nanotube for Adsorption of Methane", Advanced Materials Research, Vols. 291-294, pp. 490-493, 2011