A molecular dynamics study on the buckling behavior of cross-linked functionalized carbon nanotubes under physical adsorption of polymer chains

被引：24
|
作者：
Ajori, S. [3 ]
Ansari, R. [1 ]
Haghighi, S. [2 ]
机构：
[1] Univ Guilan, Dept Mech Engn, POB 3756, Rasht, Iran
[2] Univ Guilan, Dept Mech Engn, Univ Campus 2, Rasht, Iran
[3] Islamic Azad Univ, Lashtenesha Zibakenar Branch, Dept Mech Engn, Lashtenesha, Iran
来源：
APPLIED SURFACE SCIENCE | 2018年 / 427卷
关键词：
Cross-linked functionalized carbon nanotube; Buckling; Aramid; Polyethylene; Adsorption; Molecular dynamics simulations; ELASTIC PROPERTIES; NONCOVALENT FUNCTIONALIZATION; FORCE-FIELD; POLYETHYLENE; SIMULATION; DNA;
D O I：
10.1016/j.apsusc.2017.08.049
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：
The buckling behavior of cross-linked functionalized carbon nanotubes (CNTs) with polyethylene (PE) chains under physical adsorption of polymers (cfCNTs/polymer) is studied by classical molecular dynamics (MD) simulations, and the results are compared with those for the pure CNTs under the physical adsorption of polymers. Considering non-covalent functionalization, the effect of type of functional group, i.e. aramid and PE chains, on the interactions between polymers and cfCNTs is investigated. Based on the results, the gyration radius of cfCNTs/polymer increases by raising the weight percentage of non-covalent polymer chains. Also, the simulation results for most cases demonstrate that the gyration radius of cfCNTs/polymer is larger than that of pure CNTs/polymer for the similar weight percentage of non-covalent polymer chains. Moreover, the critical buckling force and the critical buckling strain of the cfCNTs/polymer are lower than those of pure CNT/polymer for the similar weight percentage of non-covalent polymer chains, although some exceptions can be observed. Besides, by raising the weight percentage of non-covalent polymer chains, the critical buckling force cfCNTs/polymer increases for a specific weight percentage of cross-linked PE chains. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码：704 / 714
页数：11
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