Investigations of the Cohesion of Nanoscale Bioactive with Titanium: A Molecular Dyanmics approach using Density Functional Theory and the Kohn-Sham Framework.

Abstract

ABSTRACT: In order to overcome the complications evolved with certain kinds of bone-replacement surgeries, especial in the field of dentistry, it has become common for manufactures of bone-prosthetic to apply a nano-scale, bioactive coating that improves the rate of integration with the host bone tissue (a process known as osseointegration). The most frequently used bio-active compound is hydroxyapite, or HaP. These coatings are applied to a titanium substrate via one of several application methods. One of the most pressing issues with these coatings is the problem of mechanical stability of the implant, which is undermined by a weaker bond between coating and metal substrate. The purpose of our research is to investigate the adhesive strength between the HaP compund and Titanium, which is critical to understanding and improving the mechanical stability of these coated bone-prosthetics. To achieve this, we break the complex HaP comound into it’s basic elements, and calculate their zero-point energy (ZPE) via a Molecular Dynamics (MD) simulation. A set of Kohn-Sham equations and Density Functional Theory is used to set up our MD simulation. After investigating the individual parts, we run another set of calculations on the entire HaP unit cell, as it binds with Titanium. Results are analyzed and discussed.