形变碳纳米管中水的输运行为研究

Research on the transport behavior of water in the deformed carbon nanotubes

水分子通过碳纳米管的运输行为对认识生命的新陈代谢活动、海水淡化和纳米运输器件有着重要的参考作用.本文通过分子动力学的方法研究了水分子通过形变碳纳米管的运输行为,即椭圆柱状碳纳米管的离心率e对管内水分子输运的影响.结果发现椭圆柱状碳纳米管的离心率对管内水分子的偶极矩概率分布、径向函数分布和流量有重要的影响作用.分析认为碳纳米管的形变使管内水分子的偶极矩态及其运输状态发生变化;同时也发现在一定范围内通过改变碳纳米管的形状能起到分子开关的作用.

The transport behavior of water through the carbon nanotubes play an important role for understanding the metabolic activity in the life, desalination and nano - transport devices. The aim of this paper is to investigate the transport behavior of water in the deformed carbon nanotubes, namely the ellipse ratio of elliptic carbon nano- tubes effect on the transport behaviors, by molecular dynamic simulation. It is found that the ellipse ratio has great influence on the probability distribution of dipole, the radial distribution function and the permeation. It is shown that the deformed carbon nanotubes can change the dipole moment state and transport status of water in carbon nanotubes. It is also found that carbon nanotubes can as an on - off of molecules by change there shape in certain range.