基于碳纳米管的纳米泵浦系统模拟研究

Computational study of nanopumping system based on carbon nanotubes

碳纳米管的纳米泵浦效应在药物传输、新型纳米推进器与传感器等方面有着广泛的潜在应用,而纳米泵浦效应能够获得应用的前提是建立稳定的纳米泵浦系统。通过分子动力学模拟,研究了基于碳纳米管的稳定纳米泵浦系统的建立方法和影响纳米泵浦效应的关键因素"泵浦系统的边界势垒";在建立稳定泵浦系统和克服边界势垒的条件下,模拟了在外界驱动下的纳米泵浦过程。该项研究的结果为碳纳米管纳米泵浦效应的应用提供了重要理论参考。

Nanopumping via carbon nanotubes has potentially wide applications in many areas,such as drug or gene delivery,new nano-actuators and nano-sensors.Among these uses,it is very crucial that the stable nanopumping system must be established.In this paper,the way to construct a steady pumping system and the barrier at the boundary of pumping system were investigated by using MD simulations.For an established stable system,we simulated the pumping process,by acting an external actuation and making the encapsulated molecule overcome the system barrier.The research works presented in this paper are essential and very helpful for the applications of nanopumping based on carbon nanotubes.