Quantum studies of the interaction of nanostructured graphene with polymethyl methacrylate for dental applications

摘要

In the most recent literature, it has been reported that the properties of polymethyl methacrylate (PMMA) for dental and biomedical applications are substantially improved by embedding graphene. However, there are few theoretical and atomistic simulation works reported in scientific journals that support clinical and experimental research on the subject. In this work, a theoretical process based on methods of the density functional theory (DFT) is presented to study at the quantum level the interaction of PMMA with graphene sheets. Specifically, an atomic model will be obtained, in its most stable state, of the polymethyl methacrylate-graphene (PG) compound to later determine its most active or maximum reactivity points and zones. In future perspectives, we will use the model and the results obtained in this work to carry out studies at the quantum, atomic, and molecular levels of the interaction of the PG compound with the cells of the buccal gums in order to find durability, biocompatibility, hardness, and antibacterial activity of the PG structure embedded in the buccal gum cell.