聚乙烯链在碳纳米管侧壁吸附的动力学模拟研究

Molecular Dynamics Simulation of Adsorption of a Polyethylene Chain on Carbon Nanotube

利用经典的分子动力学模拟方法对聚乙烯(PE)分子在两种不同类型的碳纳米管(CNT)中的吸附进行了研究.计算了两者之间的扩散系数和相互作用能;利用PE链自身的扭转角分布和取向参数对PE链构象进行了分析.结果表明,PE链可以在CNT上很好的吸附,且PE的构象和吸附位置主要与温度和CNT的半径有关,与管的类型关系不大.

The adsorption of a polyethylene（PE）chain on two kinds of carbon nanotubes（CNTs）was studied by classic molecular dynamics simulation.The diffusion coefficient and interaction energy of PE chain and CNT were calculated.The structure of the PE chain was analyzed by the dihedral distributing function and the order parameters.The results show that the PE chain is adsorbed firmly on the CNT,and the structure and the position of the PE chain mostly depend on the temperature and radius of the CNT.