DFT-based investigation of polyetherketoneketone materials for surface modification for dental implants

Polyetherketoneketone (PEKK) is a high-performance thermoplastic polymer with unique structural and mechanical properties that make it a promising candidate for surface modification of dental implants. This study was conducted to investigate the feasibility of PEKK for this purpose using the Cambridge Serial Total Energy Package (CASTEP) code based on density functional theory (DFT).

This study examined the ground state energy, structural properties, thermodynamic behavior, cohesive energy, refractive index, stress analysis, mechanical properties, and anisotropic behavior of PEKK.

This study found that PEKK has a complex crystal structure with an orthorhombic unit cell shape, triclinic lattice type, and a centered structure. It also has a 2D layered structure owing to the presence of carbonyl groups, which provides a large surface area for interaction with biological tissues. Thermodynamic analysis showed that PEKK exhibited bond elongation and structural changes at 380 °C, indicating thermal degradation. The cohesive energy of PEKK was calculated to be - 440 eV, indicating its stability and structural integrity. PEKK has a complex refractive index, with real and imaginary components that affect its optical properties. Stress analysis showed that PEKK is resistant to shear deformation and has high hydrostatic stress, which contributes to its stability and biocompatibility.

The mechanical properties of PEKK, including its high stiffness, resistance to volume change under pressure, and ability to accommodate natural movements, make it suitable for surface modification of dental implants.