Evaluating the mechanical properties of novel HAp reinforced polyaryletherketone biocomposites via molecular dynamics simulation

In recent times, polymer-based biocomposites are being pitched as the future of biomedical materials for implant and prosthesis development. PAEK (Polyaryletherketone) is one such viable thermoplastic and a member of the PEKs (Polyetherketones) family, of which many homologues have already been established for biomedical applications. In this study, atomistic models of PAEK-based biocomposite with HAp (Hydroxyapatite) as reinforcement have been developed. HAp is well-known bioceramic for its similar chemical structure to that of a natural bone's inorganic conformation and thus is used to induce biocompatibility. Atomistic model for different weight concentrations of HAp i.e. 0%, 1%, 3%, 5%, 7%, and 9% are developed to understand the effects of HAp reinforcement in PAEK matrix. Since, mechanical properties are one of the most prominent parameters for the development of an implant material as they should be in the range of human bone to avoid stress-shielding. The mechanical behavior of the PAEK/HAp biocomposites have been investigated via molecular dynamics simulation. Elastic properties were determined at constant strain rate and the stress strain behavior was simulated for both tension and compression separately at 298K. The simulation results shows significant increase in ultimate tensile (2.54 times) and ultimate compressive strength (1.69 times) of biocomposite with incorporation of HAp (max at 7%). Although proportional increase in brittleness to the weight content of HAp was also observed. The study provides an approach to analyze PAEK/HAp biocomposites and concludes that this combination is a potential alternative to contemporary implant materials.