Vibrational characteristics of diethyltoluenediamines (DETDA) functionalized carbon nanotubes using molecular dynamics simulations

被引：24
作者：
Ajori, S. [1 ]
Ansari, R. [1 ]
机构：
[1] Univ Guilan, Dept Mech Engn, Rasht, Iran
来源：
PHYSICA B-CONDENSED MATTER | 2015年 / 459卷
关键词：
Carbon nanotube functionalization; Diethyltoluenediamines (DETDA); Vibration; Molecular dynamics simulation; NONCOVALENT FUNCTIONALIZATION; MECHANICAL-PROPERTIES; FORCE-FIELD; COMPOSITE; CHEMISTRY; BEHAVIOR; DNA;
D O I：
10.1016/j.physb.2014.11.101
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Functionalization of carbon nanotubes (CNTs) can be viewed as an important process by which the dispersion and solubility of CNTs in the matrices of nanocomposites are improved. Covalent functionalization can affect the mechanical behavior of CNTs. In this paper, the vibrational behavior of diethyltoluenediamines (DETDA) functionalized CNTs is investigated utilizing molecular dynamics simulations in canonical ensemble at room temperature. The models of simulations are divided into two categories of functionalized CNTs with regular and random distributions of DETDA polymers. The results demonstrate that natural frequency of functionalizecl CNTs is lower than that of pristine ones. Also, it is observed that buckling phenomenon occurs during vibration for functionalized CNTs with regular distribution of polymers. It is further observed that polymer mass and van der Waals (vdW) forces are responsible for Frequency changes in functionalized CNTs with random and regular distribution patterns of CNTs, respectively. (C) 2014 Elsevier B.V. All rights reserved
引用
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页码：58 / 61
页数：4
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