Mechanical properties of Dodecanophene nanosheets: Influence of size, temperature, defects, and layer stacking using NEMD simulations

This study investigates the effects of size, temperature, vacancy defects, and number of layers on the mechanical properties—Young's modulus, ultimate stress, and toughness—of the novel Dodecanophene nanosheets based on stress-strain curves using non-equilibrium molecular dynamics (NEMD) simulations. The findings highlight the anisotropic mechanical behavior of the nanosheets. The Young's modulus remains nearly unchanged with nanosheet size, converging at 409 GPa and 592 GPa in the armchair and zigzag directions, respectively. As temperature increases, the Young's modulus decreases slightly and stabilizes at 386 GPa (armchair) and 584.5 GPa (zigzag) at higher temperatures. Toughness decreases more significantly in the zigzag direction, with a 69 % reduction by 700 K compared to 61 % in the armchair direction. Increasing the defect concentration from 0 % to 3 % results in a 53.5 % and 49.65 % decline in Young's modulus in the armchair and zigzag directions, respectively. Multi-layer stacking enhances mechanical properties, increasing Young's modulus by 20.74 % and 14.13 % and ultimate stress by 13.33 % and 10.84 % in the armchair and zigzag directions, respectively.