On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations

Abstract

One of the ways to improve and accelerate osseointegration of a surgical implant with bone is application of biocompatible coatings, in particular, hydroxyapatite (HAp). Since the cases of delamination of the coating take place in dental practice, it is very important to estimate the adhesive strength of HAp with the implant. A measure of the coating-to-substrate bond strength is the energy of this bond. In this research, quantum chemistry is used to calculate the binding energy of functional groups (anions) of hydroxyapatite and titanium 2+, which is a standard implant material. First, using Density Functional Theory with Becke three-parameter Lee-Yang-Parr hybrid exchange-correlation functional, the lowest potential energy surface is calculated. Then, by ab initio molecular dynamics, the reaction path, the reaction products, frequencies of oscillations, the activation energies and binding energies between various combinations of component anions of HAp and Ti(II) are calculated.

Caracterización de la fluorosis dental mediante espectroscopía Raman

“…Los parámetros de red estan dados por a = b = 9.432 Å y c = 6.881 Å, con ligera variación según se trate de OHAp o FAp [46,47]. La estructura de la hidroxiapatita es compleja (Figura 2.1) [48,49]. Con el objeto de entender algunos elementos básicos de su estructura conviene considerar un arreglo de empaquetamiento hexagonal compacto de esferas (hexagonal close-packing; hcp, por sus siglas en inglés), el cual está integrado por planos de esferas en contacto, colocadas en un arreglo hexagonal en un plano; los planos se encuentran superpuestos siguiendo una sequencia tipo ABABAB [50].…”