عنوان مجله
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JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
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چکیده
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Modifying the intrinsic properties of carbon nanotubes (CNTs) through functionalization is of great interest.
Also, mechanical behavior is of great importance in designing and analyzing nanoelectromechanical systems
(NEMS) and nanocomposites. In this research, the structural properties and buckling behavior of functionalized
single- and double-walled carbon nanotubes (SWCNTs and DWCNTs) with pyrene-linked polyamide in vacuum
and aqueous environments are investigated utilizing the classical molecular dynamics (MD) simulations. The
gyration radius, critical force and critical strain of functionalized SWCNTs and DWCNTs are obtained and the
effects of the weight percentage of functional group, radius and simulation environments on these parameters
are explored. According to the results, it is observed that the gyration radius increases as the weight percentage
of functional groups increases. Moreover, it is observed that the presence of water molecule in the simulation
environments results in more expansion of functional group around the CNTs. Moreover, it is observed that the
critical buckling force of functionalized CNTs is higher than that of pure CNTs and increases as the weight
percentage increases. It is further observed that the presence of water molecules increases the critical force of
functionalized CNTs, whereas its variation with the weight percentage decreases. Finally, it is demonstrated that
although the critical strain of functionalized CNTs decreases, the weight percentage of functional group and the
presence of water molecules do not have a considerable effect on the critical strain of functionalized CNTs.
Furthermore, one can use these findings in designing and fabricating efficient NEMS and nanocomposites.
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