Molecular Dynamic Simulation Of Graphene With Void

Graphene is widely used in the manufacture of composite materials for aerospace applications. This study investigates the effect of temperature changes on its mechanical properties of void-graphene nanosheets (VGNs). In order to achieve this goal, PGNs samples were prepared using a recently developed computational tool called “LUNAR”, which stands for “LAMMPS Utility for Network Analysis and Reactivity”. The “LAMMPS” tool was also used, “LAMMPS” stands for “Large-scale Atomic/Molecular Massively Parallel Simulator”, which is used to perform “Molecular Dynamics (MD) modeling “and simulate the PGNs mechanical behavior utilizing the “Polymer Consistent Force Field (PCFF)”.Other computational tools were used, such as “OVITO and QtiPlot” were utilized to collect and analyze the obtained data using precise scientific techniques.The simulation was performed within a temperature range between 200 ºK to 350 ºK (-73.15 ºC to 76.85 ºC). This temperature range is commonly applied for aerospace structures. This research concludes that VGNs are only slightly affected within the proposed temperature ranges, which explains the use of graphene in space applications. Molecular dynamics simulations provide clear evidence of the mechanical and thermal stability of graphene. Graphene exhibits a slight and consistent decrease in mechanical properties with increasing temperature. Additionally, this study has demonstrated that the PCFF force field used to simulate VGNs is computationally inexpensive (fast), and possesses efficiency, accuracy, and produce reliable results. Thus, the methodology used in this study can be used as a reliable computational modeling procedure to speed up the development of aerospace structures.