predicting mechanical and physical properties nanocomposites using molecular dynamics for biomedical applications

This study focuses on simulating bio-nanocomposite structures using polycaprolactone as the polymer matrix, reinforced with hydroxyapatite and titanium dioxide nanoparticles, both of which are biocompatible and biodegradable. to predict key mechanical and physical properties and reduce experimental costs and time, molecular dynamics simulations were employed. the validation process began by evaluating the mechanical properties, including young’s modulus and poisson’s ratio, and physical properties such as density, for the pure components: polycaprolactone, hydroxyapatite, and titanium dioxide. the results were compared with available experimental data. following this, the study analyzed the nanocomposites containing different amounts of titanium dioxide (0%, 5%, 10%, 15%, and 20% by weight), while maintaining a constant total weight of 25% for hydroxyapatite and titanium dioxide, and 75% for polycaprolactone. in the simulation, the total composite weight was set at 8 grams, with 6 grams allocated to polycaprolactone. the findings show that increasing the titanium dioxide content significantly improves the nanocomposite’s mechanical properties due to the high stiffness of titanium. specifically, compared to the sample without titanium dioxide, the addition of 20% titanium dioxide 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 verify these results, the stiffness matrix of the nanocomposites was computed using materials studio software.