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

ABSTRACT:

Background

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).

Methods

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

Results

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

SUBMITTER: Saini RS 

PROVIDER: S-EPMC11360921 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature