Mathematical Modeling and Atomistic Calculations of Chemical Reaction of Tricalcium Phosphate Coating with Titanium Dental Implant

This investigation explores the interactions of calcium phosphate coatings with silicon and titanium with the aim of enhancing the biocompatibility, bioactivity, and osteogenic properties of the interactions for the improvement of dental implant applications. Building upon prior research, findings indicate that strontium substitutions in hydroxyapatite (HAP) promote bone cell adhesion and proliferation, while magnesium substitutions reveal significant alterations in piezoelectric properties, highlighting their potential in optimizing implant performance. Furthermore, the incorporation of simvastatin-hydroxyapatite coatings highlights antibacterial properties that augment biocompatibility against pathogens, paving the way for safer orthopedic implants. Notably, silicon’s hydrophilic dielectric characteristics contribute to reducing microcracks and improving overall implant stability. This study employs Density Functional Theory (DFT) to analyze the structural integrity and energy dynamics of these coatings and additives. In addition, computational software such as Gaussian09W and Gauss View was used to model the chemical structures and conduct atomistic calculations to evaluate the interactions and determine if there is a significant increase in biocompatibility, bioactivity, and osteogenic properties.