In recent years, polymer/carbon nanotube composites have attracted a lot of attention because the polymer properties are significantly improved. In this work, the mechanical properties, namely Young's modulus, bulk modulus, shear modulus and compressibility of single–walled carbon nanotube (SWCNT) reinforced polyethylene (PE) composite had been investigated by molecular dynamics (MD) simulation. The results showed that SWCNT can significantly improve the elastic property of SWCNT reinforced PE composite, especially in the longitudinal direction of the nanotube. The Young's modulus found by MD simulations is compared with values obtained using macroscopic rule–of–mixture. The results are in disagreement revealing the fact that rule–of–mixture in not an excellent approximate in estimating the overall response of the composite system since it assumes perfect bonding between fibre and matrix. The simulation results are also compared with existing experimental results. The simulation result gives a close agreement to calculate the elastic modulus of nanocomposite since it shows good agreement with experimental results.
Keywords: molecular dynamics, simulation, carbon nanotubes, single–walled CNT, Young', s modulus, polyethylene, nanocomposites, nanotechnology, bulk modulus, shear modulus, compressibility