Elastic properties of polymer composites reinforced with C60 fullerene and carbon onion: Molecular dynamics simulation

Highlights: • Elastic properties of C₆₀/PMMA and C₆₀@C₂₄₀/PMMA nanocomposites are estimated. • The effect of nanofiller weight fraction is examined. • Nanocomposite containing 4 wt% of C₆₀ exhibits Young's modulus of 3.774 GPa that is 24% higher than pure PMMA. • Computed results are qualitatively and quantitatively consistent with the experimental data. -- Abstract: In this paper, the elastic properties of polymer nanocomposites reinforced with C₆₀ fullerene and C₆₀@C₂₄₀ carbon onion are estimated by using a molecular dynamic (MD) simulation. The nanocomposites are constructed by embedding the buckminsterfullerene and the carbon onion into an amorphous polymer matrix with different weight fractions. The poly methyl methacrylate (PMMA) is chosen as the polymer matrix. The results demonstrate that Young's modulus of the composite increases with increasing the weight fractions of the nanoscopic additives, which is consistent with experimental observations. The nanocomposite containing 4 wt% of C₆₀ exhibits Young's modulus of 3.774 GPa that is 24% higher than pure PMMA. In addition, the validity of the present simulation is verified by the comparison with the experimental results.