Elastic properties and buckling behavior of single-walled carbon nanotubes functionalized with diethyltoluenediamines using molecular dynamics simulations

• Mechanical properties of DETDA-functionalized CNTs are characterized.
• Buckling behavior of DETDA-functionalized CNTs is described.
• Effects of polymer weight percentage and its regular and random distribution are explored.

Carbon nanotube (CNT) modification processes are of great importance for good dispersion of CNTs and load transfer issues in nanocomposites. Among these processes, polymer covalent functionalization is found to be an effective way to alter the mechanical properties and behavior of pristine CNTs. Therefore, the mechanical properties and buckling behavior of diethyltoluenediamines (DETDA) functionalized CNTs are investigated employing molecular dynamics (MD) simulations. The results demonstrate that as the polymer weight percentage increases, Young’s modulus and critical buckling load increase almost linearly for both regular and random polymer distributions, whereas critical strain decreases with different trends depending on the type of polymer distribution. Finally, the buckling mode shapes of the presented models are illustrated and it was revealed that there are some differences between the mode shapes of functionalized CNTs and those of pristine CNTs.