Molecular Dynamics Simulation of PMMA Nanocomposites Reinforced with Ag₂O and TiO₂ Nanoparticles

In recent years, nanocomposites have attracted significant attention from researchers. Since experimental evaluation of their mechanical and physical properties is often costly and time-consuming, simulations are recommended as an efficient alternative for predicting these characteristics. In this study, nanocomposites composed of polymethyl methacrylate (PMMA) reinforced with biocompatible and biodegradable silver oxide (Ag₂O) and titanium oxide (TiO₂) nanoparticles were simulated. Molecular dynamics (MD) simulations were conducted using Materials Studio software to estimate the mechanical and physical properties of these nanocomposites. The study first examined the properties of pure PMMA, including Young’s modulus, Poisson’s ratio, and density. It then evaluated the properties of the nanocomposites at varying TiO₂ concentrations (0, 5, 10, 15, and 20 weight percent (wt%)) through MD optimization and calculation. The results showed strong agreement with experimental data for the pure material, and the predicted properties of the nanocomposites provide valuable insights prior to fabrication. These nanocomposites are proposed for biomedical applications, particularly in the treatment of trauma and infected wounds, due to the biocompatibility of PMMA, which is approved by the U.S. Food and Drug Administration (FDA).