Molecular Dynamics Simulation of Carbon Nanotube Membrane Separating Li+/Mg2+

作者：Li Hong Man; Yang Deng Feng; Liu Qing Zhi; Hu Yang Dong^*

来源：Chemical Journal of Chinese Universities, 2013, 34(4): 925-930.

DOI：10.7503/cjcu20120760

• Lithium
• Carbon nanotube
• Molecular dynamics simulation

Armchair-type carbon nanotubes(CNTs) were used to construct a continuous nanotube membrane model. The conductivity behaviors of Li+ and Mg2+ in the nanotubes were examined via molecular dynamics simulation. In the simulation, the permeability of Li+ and Mg2+ in CNTs (7,7), (8, 8), (9 29), (10, 10), (11,11) with different diameters were investigated. The potentials of Mean. force(PMF) for ions entering the nanotubes, radial and axial ions density distributions, and the trajectories of individual ions transporting in tubes were explored. The results indicate that CNTs (9,9) is effective in separating Li+ and Mg2+ in the simulation. With different nanotube diameters, the conductance, PMF difference, trajectories, radial and axial density distributions of Li+ and Mg2+ are different. In short, the carbon nanotube is a potential material for separating Li+ and Mg2+.

• 出版日期2013-4-10
• 单位青岛农业大学; 中国海洋大学