Molecular dynamic studies of gold nanoparticles in a dental material TEGDMA

Context: In the context of biomaterials, triethylene glycol dimethacrylate (TEGDMA) is a widely used monomer in dental resins due to its favorable mechanical properties and ease of polymerization. However, improving its structural stability and enhancing its performance in biological applications remain crucial goals. This study examines the impact of incorporating gold (Au) nanoparticles into the TEGDMA matrix, focusing on their potential to improve mechanical, thermal, and optical properties for biomedical applications. Gold is known for its bio-compatibility, antimicrobial properties, and ability to improve material conductivity, making it an attractive addition for dental and tissue engineering composites. By introducing Au nanoparticles at varying concentrations (0%, 3%, 4%, and 5%), this research aims to optimize TEGDMA's performance in medical grade materials, particularly in dental composites where enhanced strength and durability are vital.

Methods: Molecular dynamics (MD) simulations were employed to investigate the structural, thermal, and mechanical properties of TEGDMA with varying concentrations of Au nanoparticles. LAMMPS software was used to compute cohesive energy, surface tension, viscosity, and mechanical moduli. Quantum chemical calculations were conducted using Gaussian and RDKit to optimize the molecular structure and obtain electronic properties, including UV-Vis and IR spectra. Phonon spectra and lattice energy were analyzed to evaluate the vibrational properties and thermal stability of the Au-doped TEGDMA matrix. The results were benchmarked against experimental data, offering a comprehensive computational analysis of the impact of Au nanoparticles on the material's performance. Functional data analysis techniques were applied to correlate nanoparticle concentration with the computed properties.