Mechanical behavior of baghdadite-polycaprolactone-graphene nanocomposite for optimization of the bone treatment process in medical applications using molecular dynamics simulation

Baghdadite is a monoclinic structure that is frequently used in biomedical applications and is a member of the calcium silicate zirconium group. In actual applications, the mechanical properties (MPs) of this atomic structure are of significant significance, among its other properties. Vacancy defects are one of the atomic phenomena that can affect the MP of Baghdadite. Molecular dynamic (MD) simulations were used to define the MP of Baghdadite-polycaprolactone-graphene nanocomposite (BN) in the presence of vacancy defects. The results of MD simulations show the excellent physical stability of BN with vacancy defects. Technically speaking, appropriate settings in the MD simulation box led to this result. Additionally, various parameters, including the stress-strain curve, Young's modulus (YM), and ultimate strength (US), were reported to explain the mechanical development of BN. In this simulation, vacancy defects to the initial compound at ratios ranging from 1 % to 10 % were introduced. Consequently, the YM of samples varied from 210.87 to 182.89 MPa, and the US decreased by 160.27 MPa. The calculated results show that the vacancy defects significantly reduced the mechanical strength of BN. • Molecular dynamics method was implemented. • Mechanical properties of a new nanocomposite in the presence of vacancy defect were studied. • By vacancy defect implementing to initial compound ultimate strength decreases. • Vacancy defect significantly reduces the mechanical strength of pristine nanocomposite.