A polycaprolactone bio-nanocomposite bone substitute fabricated for femoral fracture approaches: Molecular dynamic and micromechanical Investigation

Document Type: Original Research Paper


1 Department of Mechanical Engineering, Islamic Azad University, Khomeinishahr, Isfahan, Iran

2 Department of Orthopedic Surgery, School of Medicine, Isfahan University of Medical Sciences, Isfahan, Iran

3 Department of Pharmacy, Eastern Mediterranean University, Gazimagusa, TRNC via Mersin 10, Turkey

4 New Technology Research Center, Amirkabir University of Technology, Tehran, Iran



The application of porous bio-nanocomposites polymer has greatly increased in the treatment of bone
abnormalities and bone fracture. Therefore, predicting the mechanical properties of these bio-nanocomposites
are very important prior to their fabrication. Investigation of mechanical properties like (elastic
modulus and hardness) is very costly and time-consuming in experimental tests. Therefore, researchers
have focused on mathematical methods and new theories to predict the artificial synthetic bone for orthopedic
application. In this paper, porous bio-nanocomposites synthetic bone including nanocrystalline
Hydroxyapatite (HA) nanoparticles and Titanium oxide (TiO2) containing (0 wt%, 5 wt%, 10 wt%, and 15
wt% of TiO2) as reinforcements and the biocompatible polycaprolactone (PCL) polymer as the matrix has
been used for the fabrication of PCL-HA-TiO2. Then, the mechanical test was conducted on the samples
and the extracted value of the experimental test was compared with the analytical model using molecular
dynamics (MD) method. Finally, these properties were compared with the Dewey micromechanics
theory, and the error rate between the experimental method and the Dewey theory was reported. It was
found that as the porosity percentage increased in the sample three-phase in composites, the model has
a higher error in this theory. Then, due to the importance of hydroxyapatite in the fabrication of bone
scaffolds, the obtained results of mechanical properties (Elastic modulus and Poisson’s ratio) have been
analyzed statistically. The application of these equations in the rapid prediction of Elastic Modulus and
Poisson’s ratio of the synthetic bone scaffolds made of hydroxyapatite is highly recommended.