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

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Abstract

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.

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The authors declare that the data supporting the findings of this study are available within the paper. Any further information email the corresponding author.

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Acknowledgements

We thank the National System of Researchers (SNI) of the National Council of Science and Technology (CONACYT) of Mexico, to the Universidad Autónoma de la Ciudad de México, UACM, and to the Instituto Politécnico Nacional, IPN, from Mexico City. We acknowledge the partial economical supports, from the mentioned Mexican institutions, as well for their facilities, what let us accomplish satisfactory the present work.

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  1. Universidad Autónoma de la Ciudad de México, Av. Fray Servando Teresa de Mier 92, Col. Obrera, Alc. Cuauhtémoc, 06080, Mexico City, Mexico

    Ernesto López-Chávez & Alberto Garcia-Quiroz

  2. Escuela Superior de Física Y Matemáticas, Av. Instituto Politécnico Nacional S/N, IPN Zacatenco, Edificio 9, Unidad Profesional Adolfo López Mateos, Col. Lindavista, Alc. Gustavo A. Madero, 07738, Mexico City, Mexico

    Jesús Estrada-Hernández & Fray de Landa Castillo-Alvarado

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  1. Ernesto López-Chávez
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Correspondence to Alberto Garcia-Quiroz.

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López-Chávez, E., Estrada-Hernández, J., Garcia-Quiroz, A. et al. Quantum studies of the interaction of nanostructured graphene with polymethyl methacrylate for dental applications. J Nanopart Res 25, 101 (2023). https://doi.org/10.1007/s11051-023-05757-8

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