In this study, the buckling behavior of covalently functionalized single- and double-walled carbon nanotubes (SWCNTs and DWCNTs) with azobenzene is investigated in vacuum and aqueous environments using the classical molecular dynamics (MD) simulations. According to the results, functionalization increases the critical buckling force considerably, whereas it reduces the critical strain. It is observed that the critical buckling force of DWCNTs is not as sensitive as that of its constituent inner and outer functionalized SWCNTs. Also, it is observed that increasing the weight percentage of azobenzene results in increasing the critical buckling force of functionalized CNTs, whereas the critical strain decreases. Further, it is observed that critical buckling force of functionalized CNTs in the aqueous environment increases compared to that of functionalized CNTs in vacuum, while the critical strain does not change significantly.

中文翻译：

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含偶氮苯的官能化单壁和双壁碳纳米管在水性环境中的屈曲行为：分子动力学研究

在这项研究中，使用经典分子动力学 (MD) 模拟在真空和水性环境中研究了具有偶氮苯的共价官能化单壁和双壁碳纳米管（SWCNT 和 DWCNT）的屈曲行为。根据结果​​，功能化显着增加了临界屈曲力，同时降低了临界应变。据观察，DWCNTs 的临界屈曲力不如其组成的内部和外部功能化 SWCNTs 敏感。此外，据观察，增加偶氮苯的重量百分比会导致功能化碳纳米管的临界屈曲力增加，而临界应变降低。更多，