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Buckling analysis of defective cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains using molecular dynamics simulations.

Abstract：

:Functionalized carbon nanotubes (CNTs) can be used for improving the mechanical properties and load transfer in nanocomposites. In this research, the buckling behavior of perfect and defective cross-linked functionalized CNTs with polyethylene (PE) chains is studied employing molecular dynamics (MD) simulations. Two different configurations with the consideration of vacancy defects, namely mapped and wrapped, are selected. According to the results, critical buckling force of cross-linked functionalized CNTs with PE chains increases as compared to pure CNTs, especially in the case of double-walled carbon nanotubes (DWCNTs). By contrast, it is demonstrated that critical strain of cross-linked functionalized CNTs decreases as compared to that of pristine CNTs. Also, it is observed that increasing the weight percentage leads to the higher increase and the decrease in critical buckling force and strain of cross-linked functionalized CNTs, respectively. Moreover, the presence of defect considerably reduces both critical buckling force and strain of cross-linked functionalized CNTs. Finally, it is shown that the critical buckling strain is more sensitive to the presence of defects as compared to critical buckling force.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Ajori S,Ansari R,Parsapour H

doi

10.1007/s00894-016-3157-z

subject

Has Abstract

pub_date

2016-12-01 00:00:00

pages

298

issue

12

eissn

1610-2940

issn

0948-5023

pii

10.1007/s00894-016-3157-z

journal_volume

22

pub_type

杂志文章

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