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水分子在纳米通道中的运动对于生命活动、纳米器件的设计等都有着重要的意义.现在已经证实,在(6,6)的碳纳米管中,水分子会以单分子水链的形式协同通过碳纳米管.但是如何控制水分子的流量仍然是一个困难的课题.本文研究了在径向电场作用下,碳纳米管中水分子通量的变化趋势和碳纳米管的开关行为.发现在碳纳米管两端存在200MPa的压力差时,电场强度从1V·nm-1增加到3V·nm-1,水分子通量线性减小.当径向电场强度增加到3V·nm-1时,碳纳米管处于关闭状态,水分子无法通过碳纳米管.进一步,我们发现水偶极与碳纳米管管轴夹角的平均值的概率分布和翻转频率都与水分子在纳米管中的个数有很大关系.
The movement of water molecules in the nanochannels is of great importance to the life activities and the design of nanodevices, etc. It has now been demonstrated that in (6,6) carbon nanotubes, water molecules will cooperate in the form of single molecular water chains But it is still a difficult subject how to control the flow of water molecules.In this paper, the change trend of water molecules flux in carbon nanotubes under the action of radial electric field and the switching behavior of carbon nanotubes When the pressure difference between the two ends of carbon nanotubes is 200MPa, the electric field intensity increases from 1V · nm-1 to 3V · nm-1, and the water molecule flux decreases linearly.When the radial electric field increases to 3V · nm-1, The carbon nanotubes are closed and the water molecules can not pass through the carbon nanotubes.Furthermore, we find that both the probability distribution and the turnover frequency of the mean value of the angle between the water dipole and the carbon nanotube tube axis are related to the number of water molecules in the nanotube Have a great relationship.