端口羧基对水渗入碳纳米管的作用
首发时间:2018-11-20
摘要:由碳纳米管和水组成的系统可以用于能量耗散领域。采用分子动力学模拟的方法,在准静态的情况下研究了单壁碳纳米管端口碳原子与羧基结合时水分子对管内的渗透行为.结果表明羧基会引入静电作用以及空间位阻效应,两者的竞争导致了渗入压的下降或者上升。对于(10,10)的单壁碳纳米管系统,端口对称的布置4个羧基时渗入压最小,羧基的数量的增加有利于水分子的渗出,系统能够重复利用。研究结果表明通过改变碳纳米管端口亲水性官能团的数量来调节水分子进入管内的的渗入压,扩大纳米多孔能量吸耗散系统的使用范围,提升了系统的重复使用性能。
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Effects of terminated carboxyl groups on water infiltration into carbon nanotube
Abstract:A system consisting of hydrophobic carbon nanotubes and water can be used in the field of energy dissipation. Water molecules infiltration into single-walled carbon nanotube(SWNT) terminated by carboxyl groups was investigated by molecular dynamics simulation under quasi-static conditions. carboxyl groups introduced electrostatic interactions and steric hindrance thus the competition between these two factors decided the decline or rise of infiltration pressure. The system containing a (10,10) SWNT had a minimum infiltration pressure when its port was terminated by four carboxyl groups and the recoverability of the system improved as the number of carboxyl groups increased. The results show that by changing the number of hydrophilic functional groups on the carbon nanotube ports, the infiltration pressure of water molecules can be adjusted, and the use range of the nanoporous energy absorbing system is expanded and the recoverability is improved.
Keywords: molecular dynamics carbon nanotube carboxyl groups energy dissipation port
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