双壁碳纳米管电浸润现象的分子动力学模拟

在单壁碳纳米管电浸润现象原子模拟的基础上，对双壁碳纳米管的电浸润现象进行了计算机模拟.运用经典分子动力学方法结合一个宏观的电毛细管模型模拟了双壁碳纳米管在水银中的电浸润过程，对不同内管尺寸情况下的浸润现象作了研究和比较.计算结果表明双壁碳管和单壁碳管的电浸润过程存在很大的不同，双壁碳管的内管在电浸润过程中起到重要的作用：当改变双壁碳管中内管的尺寸时，浸润现象会产生很大的改变. 关键词： 双壁碳纳米管 电浸润 分子动力学

Electrowetting in double-walled carbon nanotubes: molecular dynamics simulations

On the basis of the atomistic simulations of electrowetting of single-walled carbon nanotubes by mercury, the electrowettings in double-walled carbon nanotubes are studied. Classical molecular dynamics simulations in conjunction with a macroscopic electrocapillarity model are carried out to clarify the effect of inner tube’s size on electrowetting. Results show that there is a great difference between electrowetting in single-walled and double-walled carbon nanotubes. The inner tube plays a key role in the electrowetting of double-walled carbon nanotube. Very different phenomenon occurs when the size of the inner tube is changed.