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

作者：Liu Jia; Zhao Li; Lue Zhong-Yuan; Li Ze-Sheng^*

来源：Chemical Journal of Chinese Universities, 2008, 29(12): 2389-2392.

• Carbon nanotube
• Polyethylene
• Adsorption
• Molecular dynamics simulation

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.

• 出版日期2008-12-10
• 单位吉林大学