Fast water channeling across carbon nanotubes in far infrared terahertz electric fields.
Fast water channeling across carbon nanotubes in far infrared terahertz electric fields.
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DOI：
10.1039/c5nr07281f
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发表时间：
2015-03
期刊：
影响因子：
6.7
通讯作者：
Qi-Lin Zhang;Rong-Yao Yang;Wei-Zhou Jiang;Zi-Qian Huang
中科院分区：
文献类型：
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作者：
Qi-Lin Zhang;Rong-Yao Yang;Wei-Zhou Jiang;Zi-Qian Huang
采用分子动力学模拟方法，系统研究了太赫兹电场（TEF）作用下单壁碳纳米管（SWCNT）的水渗透特性。在TEF垂直于纳米管的情况下，氢键的断裂导致跨单壁碳纳米管的净通量的巨大峰值，其具有以14 THz为中心的三倍增强。这种现象是由于共振机制，其特征在于在管极性水分子的TEF的librational，旋转和旋转诱导的响应。对于TEF沿着对称轴的纳米管，共振的涡旋模式，从而净通量的增强被极性水沿着对称轴的排列大大抑制，这很好地表征了单壁碳纳米管的准一维特征。TEF中水分子的共振可以在用于各种目的的高通量器件设计中具有潜在的应用。
Using molecular dynamics simulations, we investigate systematically the water permeation properties across single-walled carbon nanotubes (SWCNT) in the presence of the terahertz electric field (TEF). With the TEF normal to the nanotube, the fracture of the hydrogen bonds results in the giant peak of net fluxes across the SWCNT with a three-fold enhancement centered around 14 THz. The phenomenon is attributed to the resonant mechanisms, characterized by librational, rotational, and rotation-induced responses of in-tube polar water molecules to the TEF. For the TEF along the symmetry axis of the nanotube, the vortical modes for resonances and consequently the enhancement of net fluxes are greatly suppressed by the alignment of polar water along the symmetry axis, which characterizes the quasi one-dimensional feature of the SWCNT nicely. The resonances of water molecules in the TEF can have potential applications in the high-flux device designs used for various purposes.