Amruth B N, Somashekarappa H, Maurya M, Nandaprakash M B, Somashekar R
Department of Physics, Karnataka State Open University, Mukthagangothri, Mysuru, 570006, India.
Department of Physics, Yuvaraja's College, University of Mysore, Mysuru, 570006, India.
J Mol Model. 2024 Dec 21;31(1):27. doi: 10.1007/s00894-024-06248-w.
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.
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.
在生物材料领域，三乙二醇二甲基丙烯酸酯（TEGDMA）因其良好的机械性能和易于聚合的特点，是牙科树脂中广泛使用的单体。然而，提高其结构稳定性并增强其在生物应用中的性能仍然是关键目标。本研究考察了将金（Au）纳米颗粒掺入TEGDMA基质的影响，重点关注其改善生物医学应用中机械、热和光学性能的潜力。金以其生物相容性、抗菌性能以及提高材料导电性的能力而闻名，这使其成为牙科和组织工程复合材料中具有吸引力的添加物。通过引入不同浓度（0%、3%、4%和5%）的金纳米颗粒，本研究旨在优化TEGDMA在医用级材料中的性能，特别是在牙科复合材料中，增强强度和耐久性至关重要。
采用分子动力学（MD）模拟研究不同浓度金纳米颗粒的TEGDMA的结构、热和机械性能。使用LAMMPS软件计算内聚能、表面张力、粘度和机械模量。使用高斯和RDKit进行量子化学计算，以优化分子结构并获得电子性质，包括紫外可见光谱和红外光谱。分析声子光谱和晶格能以评估掺金TEGDMA基质的振动性质和热稳定性。将结果与实验数据进行对比，对金纳米颗粒对材料性能的影响提供全面的计算分析。应用功能数据分析技术将纳米颗粒浓度与计算性质相关联。
