Exploring the thermal and mechanical properties of PAI-Graphene monolayers and nanotubes: Insights from molecular dynamics simulations

Two-dimensional (2D) materials are widely applicable in emerging technologies, with graphene remaining a focal point of interest. Among the computationally designed 2D carbon allotropes is PAI-Graphene (PAIG), formed through the lateral polymerization of molecules containing 5- and 6 -membered rings, specifically Polimerized as-Indacene. This study employs reactive molecular dynamics simulations to explore the thermal and mechanical properties of PAI-G monolayers and nanotubes using the AIREBO-M potential. The results reveal that the melting point of PAI-G is 3200 K, significantly lower than that of graphene. Anisotropic behavior in elastic properties is observed in PAI-G monolayers, with similar trends seen in nanotubes of varying chiralities. The Young's modulus values for these systems range between 650 and 900 GPa. Furthermore, the analysis of nanotubes across different diameters unveils a correlation between diameter and elastic constants. A Machine Learning Interatomic Potential (MLIP) was trained to confirm the appropriateness of the standard parameterized AIREBO-M potential for describing the thermomechanical behavior of PAI-G.