On the mechanical stability and buckling analysis of carbon nanotubes filled with ice nanotubes in the aqueous environment: A molecular dynamics simulation approach

S Ajori and A Ameri and R Ansari, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 89, 74-81 (2019).

DOI: 10.1016/j.jmgm.2019.03.002

In this article, molecular dynamics (MD) simulations are utilized to investigate the buckling behavior of carbon nanotubes (CNTs) containing ice nanotubes in the vacuum and aqueous environment. The obtained results show that unlike the critical strain, the critical buckling load of CNT containing ice nanotube is higher than that of pure CNT in the vacuum. It is also indicated that the sensitivity of critical budding load and the critical strain of CNT containing ice nanotube to the variation of length decreases when the nanostructure is subjected to the aqueous environment. Additionally, it is observed that the calculated critical budding load and the critical strain of CNTs filled with ice nanotubes in the aqueous environment are respectively larger and smaller than those obtained in the vacuum. It is further observed that CNTs lose their symmetric buckling mode shape as they are filled with ice nanotubes in the vacuum. The results of these simulations can be used as a benchmark for further studies in designing novel potential applications such as proton electronic-based nanoelectromechanical systems (NEMS). (C) 2019 Elsevier Inc. All rights reserved.

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