Quantum Chemistry Estimation of Adhesion Strength of Hydroxyapatite with Titanium Substrate

Abstract

One of the ways to improve the fusion of an implant with bone tissue is through the use of biocompatible coatings, in particular, hydroxyapatite (HAp). It is important to assess the strength of the HAp adhesion to the implant. The measure of the strength of the bond of the coating with the substrate is the energy of this bond. Using density functional theory and molecular dynamics, the reaction path, reaction products, oscillation frequency, activation energy and bond energy between different combinations of component anions HAp and Ti (II) – the standard material of implants – are calculated. Using the computational chemistry software suite Gaussian 09 (Revision C.01 was used), the stable configurations of the reactants and products are found, and the binding energy of hydroxyapatite and titanium is then calculated based on the difference in ground energy of reactants and ground energy of products. Thus, the method of adhesion strength estimation between HAp coatings and Ti is proposed based on numerical calculations using MD software, and suggestions are provided on which conditions would be the best for optimal binding strength.