Investigating the role of temperature and moisture on the degradation of 3D-printed polymethyl methacrylate dental materials through molecular dynamics simulations.

This study aimed to comprehensively investigate the degradation behavior of 3D printed polymethyl methacrylate (PMMA) dental materials, with a specific focus on the influential factors of temperature and moisture, by employing molecular dynamics simulations. Owing to their aesthetic properties, 3D-printed PMMA dental materials play a pivotal role in dental applications. However, understanding their degradation mechanisms, particularly in the context of temperature and moisture variations, is crucial for their long-term durability. A Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) was utilized for the molecular dynamics simulations. The simulation setup included temperature variations from 300 to 600 K and relative humidity (RH) levels ranging from 20 to 100%. Various mechanical properties and structural changes were analyzed to determine the degradation behavior. Energetic profiling during equilibration and the subsequent temperature variations were studied. The spatial distribution of the mean squared displacement, non-bond energy, Young's modulus, bending stress, and volume expansion coefficient of the particles were quantitatively analyzed, revealing temperature- and moisture-dependent trends. The study concluded that temperature and moisture significantly affected the degradation behavior of 3D-printed PMMA dental materials. Higher temperatures and increased humidity levels contribute to reduced mechanical strength and altered structural properties, emphasizing the importance of controlling environmental conditions during fabrication.