Document Type : Research Article
Author
Department of Mechanical Engineering, Stevens Institute of Technology, Castle Point on Hudson, Hoboken, NJ 07030, USA
Abstract
This study focuses on simulating bio-nanocomposite structures using polycaprolactone (PCL) as the polymer matrix, reinforced with hydroxyapatite (HA) and titanium dioxide (TiO₂) nanoparticles, both of which are biocompatible and biodegradable. To predict key mechanical and physical properties and minimize experimental costs and time, molecular dynamics (MD) simulations were employed.
The validation process began by evaluating the mechanical properties (Young’s modulus and Poisson’s ratio) and physical properties (density) of the pure components, including PCL, HA, and TiO₂, and comparing the results with experimental data. Subsequently, the study analyzed the nanocomposites with varying TiO₂ weight percentages (0%, 5%, 10%, 15%, and 20%), while maintaining a constant total weight of 25% for HA and TiO₂ and 75% for PCL. In the simulation, the total composite weight was set at 8 grams, with 6 grams allocated to PCL.
The findings reveal that increasing the TiO₂ content significantly enhances the nanocomposite’s mechanical properties due to the superior Young’s modulus of titanium. Specifically, compared to 0% TiO₂, the inclusion of 20% TiO₂ increased Young’s modulus, Poisson’s ratio, shear modulus, bulk modulus, and density by approximately 1.14, 3.01, 1.17, 5.99, and 14.85 times, respectively. To further validate these results, the stiffness matrix was computed using Materials Studio software.
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