Molecular dynamics simulation of adsorption of a polyethylene chain on carbon nanotube

Jia Liu; Li Zhao; Zhong Yuan Lu; Ze Sheng Li

Molecular dynamics simulation of adsorption of a polyethylene chain on carbon nanotube

Jia Liu^*
, Li Zhao
, Zhong Yuan Lu
, Ze Sheng Li

^*此作品的通讯作者

Jilin University

科研成果: 期刊稿件 › 文章 › 同行评审

6 引用（Scopus）

摘要

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.

源语言	英语
页（从-至）	2389-2392
页数	4
期刊	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
卷	29
期	12
出版状态	已出版 - 12月 2008
已对外发布	是

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引用此

@article{be20f022d70742bda3bc829fc1444840,

title = "Molecular dynamics simulation of adsorption of a polyethylene chain on carbon nanotube",

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.",

keywords = "Adsorption, Carbon nanotube, Molecular dynamics simulation, Polyethylene",

author = "Jia Liu and Li Zhao and Lu, \{Zhong Yuan\} and Li, \{Ze Sheng\}",

year = "2008",

month = dec,

language = "English",

volume = "29",

pages = "2389--2392",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "12",

}

TY - JOUR

T1 - Molecular dynamics simulation of adsorption of a polyethylene chain on carbon nanotube

AU - Liu, Jia

AU - Zhao, Li

AU - Lu, Zhong Yuan

AU - Li, Ze Sheng

PY - 2008/12

Y1 - 2008/12

N2 - 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.

AB - 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.

KW - Adsorption

KW - Carbon nanotube

KW - Molecular dynamics simulation

KW - Polyethylene

UR - https://www.scopus.com/pages/publications/59949103018

M3 - Article

AN - SCOPUS:59949103018

SN - 0251-0790

VL - 29

SP - 2389

EP - 2392

JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 12

ER -

Molecular dynamics simulation of adsorption of a polyethylene chain on carbon nanotube

摘要

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