Study of the Chemical Composition of Two-Component Bioactive Glass 50SiO2-50CaO on an Atomic Scale Using Molecular Dynamics Simulation for Bone Tissue Engineering Applications

Introduction: Bioactive glasses, with their unique bioavailability, are a new approach to improve the healing process of bone injuries. In this study, the chemical composition of two-component 50SiO2–50CaO bioactive glass on an atomic scale using molecular dynamics simulation was examined.Materials and Methods: The chemical composition of bioactive glass 50SiO2-50CaO synthesized by melting and quenching method was simulated through the molecular dynamics method, lammps software and lennard-jones force field, and its properties on the atomic scale was examined.Results: According to the results of the study of the radial distribution function and the linkage distribution function, while confirming the presence of local order and irregularity of the composition at atomic intervals before and after 3 Å, the size of the atomic bonds for Si-O, Ca-O, and O-O bonds were reported 1.6, 2.45, and 2.65 (Å), respectively, and the results of the angular distribution function indicated the presence of a 109-degree angle between the O-Si-O bonds. The density of glass at ambient temperature was obtained to be 2.62 g/cc, and the penetration coefficient of SiO2 and CaO molecules at 1500 K was calculated to be 4 10-14 and 1.2 10-13 (m2/s), respectively. These values were obtained to be 16 10-13 and 2.2 10-12 (m2/s) at 2000 K, respectively. The stable release of silicon and calcium ions from the sample surface and an increase in the pH of the simulated body fluid (SBF) by 14 days of immersion were reported, along with a 41 percent increase in Q2.Conclusion: Using the lennard-jones force field leads to the prediction of the chemical composition characteristics of high-precision bioactive glass at different temperatures, reducing time and increasing the likelihood of success in the study, before conducting experimental methods.