Molecular dynamics simulation on the effect of the distance between SWCNTs for short polymers diffusion among single wall carbon nanotubes

被引：9

作者：

Zhao, Xin-ting ^{[1
]}

Yang, Hua ^{[1
]}

Sheng, Yan-zhen ^{[1
]}

Li, Jun-yin ^{[1
]}

Sun, Miao ^{[2
]}

机构：

[1] Tianjin Normal Univ, Minist Educ,Coll Chem, Key Lab Inorgan Organ Hybrid Funct Mat Chem, Tianjin Key Lab Struct & Performance Funct Mol, Tianjin 300387, Peoples R China

[2] Harbin Univ Sci & Technol, Sch Chem & Environm Engn, Harbin 150080, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 95卷

关键词：

Single wall carbon nanotube; Polymer; Diffusion; Molecular dynamics simulation; BINARY-MIXTURE ADSORPTION; 2; DIMENSIONS; FORCE-FIELD; SURFACE-DIFFUSION; SELF-DIFFUSION; MONTE-CARLO; TRANSPORT; ALKANE; DNA; MACROMOLECULES;

D O I：

10.1016/j.commatsci.2014.08.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this work, we simulated the diffusion of polymers with different length (N) among single wall carbon nanotubes (SWCNTs) by using molecular dynamics (MD) simulation. The scaling relation between the diffusion coefficient (D) and the chain length (N) was investigated. The effect of the distance between SWCNTs on the scaling relation was also discussed. The polymers diffusion follows D proportional to N-1.14 +/- 0.03 among the SWCNTs with large distance. On the other hand, the scaling is D proportional to N-1.90 +/- 0.09 when polymers are among the SWCNTs with small distance. The exponent in the scaling relation increases with the distance between SWCNTs decreasing. Moreover the diffusion shows anisotropy in our simulations. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：446 / 450

页数：5

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