Citation: LÜ Yong-Jun, CHEN Min. Molecular Transport through Finite-Length Carbon Nanotubes[J]. Acta Physico-Chimica Sinica, ;2012, 28(05): 1070-1076. doi: 10.3866/PKU.WHXB201202213 shu

Molecular Transport through Finite-Length Carbon Nanotubes

LÜ Yong-Jun ¹ ,
CHEN Min ^2,

1.
1. School of Physics, Beijing Institute of Technology, Beijing 100081, P. R. China;
2. Department of Engineering Mechanics, Tsinghua University, Beijing 100084, P. R. China

Received Date: 21 December 2011
Available Online: 21 February 2012
Fund Project: 国家自然科学基金(51076078, 51171027)资助项目 (51076078, 51171027)

The transport of helium molecules in open and finite-length single-walled carbon nanotubes was studied using non-equilibrium molecular dynamics simulations. We observed that helium molecules were transported through nanotubes with the high mobility characterized by superdiffusion. A transition from superdiffusion to near-ballistic motion occurs when the diameter is larger than a threshold value, and then the transport is again dominated by the superdiffusion. This change is closely related to nanotube ends. Simulations show that molecules are transported rapidly in the nanotubes via ballistic motion, which, however, is dispersed by the potential barrier at the ends of the nanotubes. This blocking effect is jointly determined by the potential barrier and the nanotube diameter.
- Molecular transport,
- Single-walled carbon nanotube,
- Nonequilibriun molecular dynamics simulation
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