Molecular Dynamics and Experimental Investigation on Biological Properties of Polyetheretherketone/Graphene Oxide/Hydroxyapatite Composites.

Polyetheretherketone (PEEK) is a favorable material in bone tissue engineering due to its excellent mechanical properties and biocompatibility. However, as PEEK is biologically inert, this study introduced hydroxyapatite (HA) and graphene oxide (GO) to modify PEEK, and PEEK/GO/HA composites were prepared via compression molding and sintering. Molecular dynamics simulation results indicated that the Young's modulus of the composite increased with rising HA content. The trends in the bulk modulus and shear modulus suggested a possible downward trend around HA contents of 10 wt% and 20 wt%; this may be attributed to the polarity mismatch between HA and PEEK, as well as the composite preparation process. The thermal conductivity of the composites exhibited a similar trend, with the thermal conductivity decreasing until the HA content reached 30 wt% due to interfacial thermal resistance between PEEK and HA. Concurrently, in vitro cell culture experiments were conducted on the precursor powder mixture to investigate the effect of the composition ratio on biological properties. The results indicated that cell viability was higher when the HA content was 30 wt%. This demonstrates the significant potential of PEEK/GO/HA composites in the field of bone tissue engineering.