Optimizing Twin 4-8 Graphene for Advanced Applications through Mechanical Insights: Molecular Dynamics Approach

The mechanical properties of Twin 4-8 graphene nanosheets were systematically investigated using molecular dynamics simulations. This study examines the influence of size, temperature, defects, and layer number on the stress-strain behavior, Young’s modulus, ultimate stress, fracture strain, and toughness of this novel 2D material. The simulations revealed that smaller nanosheets exhibit heightened sensitivity to edge effects, while larger sheets demonstrate improved stress distribution. Temperature variations significantly affect stiffness and ductility, with higher temperatures enhancing flexibility but reducing strength. Defects play a critical role in weakening the nanosheets by introducing stress concentration sites, while the number of layers impacts interlayer interactions and mechanical resilience. These findings provide key insights into the structural stability and performance optimization of Twin 4-8 graphene for applications in nanoelectronics, flexible devices, and advanced material systems.