Molecular dynamics simulations of the polymer/amine functionalized single-walled carbon nanotubes interactions

被引：20
|
作者：
Ansari, R. [1 ]
Rouhi, S. [2 ]
Ajori, S. [1 ]
机构：
[1] Univ Guilan, Dept Mech Engn, POB 3756, Rasht, Iran
[2] Islamic Azad Univ, Langroud Branch, Young Researchers & Elite Club, Langroud, Guilan, Iran
来源：
APPLIED SURFACE SCIENCE | 2018年 / 455卷
关键词：
Single-walled carbon nanotubes; Functionalization; Amine; Polymer chains; Adsorption; SELECTIVE DISPERSION; AMINE; NANOCOMPOSITES;
D O I：
10.1016/j.apsusc.2018.04.133
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this paper, the interactions of polymer chains with single-walled carbon nanotubes (SWCNTs) are studied. To this end, molecular dynamics (MD) simulations are used. The effects of functionalization factor type and weight percent, polymer type, nanotube diameter and randomness of functionalization are studied. Comparing the results for (7,7) and (12,12) single-walled carbon nanotubes, it is observed that increasing the nanotube diameter results in decreasing the difference between interaction energies of different polymers/functionalized single-walled carbon nanotubes systems. Besides, it is observed that mapped distribution of the CH2-NH2 amines on the single-walled carbon nanotube surface has not significant effect on the polymer/functionalized nanotube interaction energies. It is seen that functionalization of nanotubes by NH2 amine results in more strength polymer/nanotube interactions than CH2-NH2 amine. (C) 2018 Published by Elsevier B.V.
引用
收藏
页码：171 / 180
页数：10
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