Atomistic Modeling of Mechanical Characteristics of CNT-Polyethylene with Interfacial Covalent Interaction

The mechanical properties of carbon nanotube-(CNT-) reinforced polyethylenes (PE) with interfacial covalent bonded interaction are investigated using molecular dynamics simulations. A reactive force field for hydrocarbons (ReaxFF) is used in the nanocomposite system. Through a series of the tensile and pullout tests of carbon nanotube-reinforced polyethylene, Young's modulus and the interfacial shear stress of the nano-reinforced polyethylene are obtained. The comparisons between the MD results of this work and the relevant experimental data of the existing literature are made and the results show that the interfacial covalent bonded interaction between CNTs and the polymer matrix is indispensable. The bond interaction plays the main role in the load transfer of nanocomposites. In addition, the influences of carbon nanotube embedded length and diameter on the interfacial mechanical properties also are studied.