中文摘要：

以双壁碳纳米管作为基本单元设计了一种新型纳米机械水泵，其内管固定作为水分子通道，外管做活塞式轴向运动。分子动力学计算表明，水分子净通量及管内水分子电偶极矩分布均与外管运动速率有强烈耦合效应。该设计可以实现水分子的高效单向运输，且输运效率可以通过外管活塞运动的速率进行调控。这些发现可为未来实用纳米分子泵器件的设计提供新的思路。

英文摘要：

A water pumping system model has been designed based on the double-walled carbon nanotube. In this system, the inner tube is fixed as the water channel, while the exterior one can move, similar to the piston motion along the axial direction, to create a pumping force. Molecular dynamics simulations confirm that both the water flux and the water dipole orientation are sensitive to the velocity of motions of the outer tube so that a controllable unidirectional water flow can be achieved in this system by varying the velocity. Its pumping ability comes mainly from the carbon–water van der Waals driving forces of the exterior tube. The piston motion of the outer tube changes the position of the vdW balance point, which not only leads to the increase of vdW force on the water molecules already residing in the inner tube, but also enlarges their accelerated distance. Meanwhile, the orientation of water molecules inside the inner tube is strongly coupled to the water flux, the probability of ＋dipole states attains unity at v=0.05/ps, where the water flux reaches its maximum value （2.02 ns-1）. Compared to the pump which is controlled by uniform electric field, the transmission efficiency of our mechanical pump is higher. This design may open a new way for water pumping in the field of nanodevices.