Abstract: During the artificial bone scaffold additive manufacturing process, in order to fabricating suitable artificial bone scaffold models with different mechanical properties for various patient, the molecular dynamics methodology can be proposed to study the mechanical properties of those bone scaffold composite material. Here, the mechanical properties and interface interaction values between the poly acrylonitrile (PAN) based carbon fibers and the hydroxyapatite crystal plane are calculated by using molecular dynamics (MD) simulation methods. The Young’s modulus and Poisson ratio are compared to prove that Hydroxyapatite is a kind of anisotropic materials. Add PAN-based carbon fiber to hydroxyapatite can effectively improve its mechanical properties. Along the (100), (110) and (111) three different crystallographic molecular dynamics simulations are employed to study the interaction of PAN/HA. The results show that the binding energy of PAN on HA (110) is the most high level under the condensed-phase optimized molecular potentials for atomistic simulation studies (COMPASS) or universal force field. Combined with the radial distribution function analysis, it reveals that the strong mechanical properties of PAN/HA composite materials is mainly derived from the strong interaction between the N atoms of PAN and Hydroxyapatite crystallographic plane.

Key words: Binding energy, Hydroxyapatite, Mechanical properties, PAN-based carbon fiber, Simulation