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

doi:10.7503/cjcu20120760

Abstract

Abstract:

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),(9,9),(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⁺.

Key words: Lithium, Carbon nanotube, Molecular dynamics simulation

CLC Number:

O645

TrendMD:

LI Hong-Man, YANG Deng-Feng, LIU Qing-Zhi, HU Yang-Dong. Molecular Dynamics Simulation of Carbon Nanotube Membrane Separating Li⁺/Mg²⁺[J]. Chem. J. Chinese Universities, 2013, 34(4): 925.

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

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