Nanostructure, Molecular Dynamics Simulation and Mechanical Performance of PCL Membranes Reinforced with Antibacterial Nanoparticles

Abstract

Recently, the application of porous bio-nanocomposites has been considered by many researchers for orthopedic application. Since experimental tests for obtaining the mechanical and physical properties of these nanostructured biomaterials are very expensive and time-consuming, it is highly recommended to model and simulate these bio-nanoscale materials to predict their mechanical and physical properties. In this study, three-phase porous bio-nanocomposite membranes were fabricated with Titanium oxide (TiO2), Hydroxyapatite (HA) and Polycaprolactone (PCL) polymer. HA and TiO2 are both biocompatible and biodegradable. The samples were fabricated with various amounts of titanium oxide and the materials characterization has been performed on selected sample. The molecular dynamics technique (MD) have been used to predict the mechanical performance of the nanocomposite models. The MD simulations were performed for single phase material and the developed for two phases equivalent components as a new approach in using MD simulation results. The results indicated the close relationship between the experimental data and simulation values for the selected sample. Moreover, phase and morphology of these nanostructures have been investigated using SEM results. Therefore, based on the proposed approach, MD simulation can be applicable for predicting the properties of porous bio-nanocomposite membrane.

Keywords

• molecular dynamics
• polycaprolactone
• hydroxyapatite
• mechanical performance
• nanocomposite membrane