Molecular dynamics study on mechanical properties of polycaprolactone/ bioactive glass nanocomposites

M Sohrabian and M Vaseghi and SR Eslamloo and M Sameezadeh and B Arab and F Moradi, COMPUTATIONAL MATERIALS SCIENCE, 243, 113098 (2024).

DOI: 10.1016/j.commatsci.2024.113098

In this study, the mechanical characteristics of polycaprolactone/bioactive glass (PCL/BG) nanocomposites were investigated using molecular dynamics method. The effects of particle size and weight fraction on the mechanical properties were investigated. For this purpose, the Design of Experiments (DOE) was utilized to design and perform the simulations, and investigate the effects of size and weight fraction of reinforcing particles on the mechanical properties of the composite. Taking into account the weakening effect of particle agglomeration phenomenon, the sensitivity of mechanical properties to the varying parameters was assessed. According to the simulation results, the highest Young 's modulus was predicted to be 626.6 MPa for the PCL reinforced with 19.26 wt% of BG and a particle size of 7.2 & Aring;.

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