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J Nanopart Res. 2013;15:1889. Epub 2013 Aug 11.

Water molecular flow control with a (5,5) nanocoil switch.

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1
Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-sen University, Kaohsiung, 804 Taiwan, Republic of China.

Abstract

Molecular dynamics simulation was employed to investigate the diffusion behaviors of water molecules within a (5,5) carbon nanocoil (CNC) at different tensile strains, the length and coil diameter of CNC are 22 and 6.83 Ǻ, respectively. Condensed-phase, optimized molecular potentials for atomistic simulation studies were employed to model the interaction between atoms. The results show that the diffusion in the axial direction can be enhanced by the tensile strain and the water molecule flow can be blocked at a higher strain once the deformed areas appear at the higher strain. Moreover, the deformed (5,5) CNC at strain of 2.8 can recover its original structure at strain of 0, indicating that the adjustment of diffusion coefficient is repeatable by applying different strains in the axial direction.

KEYWORDS:

Diffusion coefficient; Molecular dynamics; Nanocoil; Water molecule

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