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

S Ajori and R Ansari and H Parsapour, JOURNAL OF MOLECULAR MODELING, 22, 298 (2016).

DOI: 10.1007/s00894-016-3157-z

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 crosslinked 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.

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