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

Chem. J. Chinese Universities

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

LIU Jia, ZHAO Li, L Zhong-Yuan, LI Ze-Sheng*

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

Received:2008-09-10 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: LI Ze-Sheng

Abstract

Abstract: 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.

Key words: Carbon nanotube, Polyethylene, Adsorption, Molecular dynamics simulation

CLC Number:

O641

TrendMD:

LIU Jia, ZHAO Li, L Zhong-Yuan, LI Ze-Sheng*. Molecular Dynamics Simulation of Adsorption of a Polyethylene Chain on Carbon Nanotube[J]. Chem. J. Chinese Universities, doi: .

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

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