Molecular dynamics simulation for mechanical properties of CNT/Polyethylene composites

摘要

The pull-out process of the carbon nanotube from polyethylene was simulated by molecular dynamics method. A model of a carbon nanotube in polyethylene was established. In the simulation, Adaptive intermolecular Reactive Empirical Bond Order(ARIEBO) potential was adopted to describe the interaction of C-C and C-H in the carbon nanotube and polymer, and Leonard-Jones pair potential was used to describe the interaction between the carbon nanotube and polymer; NVT ensemble was adopted in the whole simulation and Nose-Hoover method was used to control the temperature at absolute zero, which avoided the influence induced by thermal activation; Verlet algorithm was used to solve molecular dynamics equations in the procedure of simulation. The deformation and forces on interfaces between the carbon nanotube and polymer was analyzed by simulating the process of pulling-out of the carbon nanotube from polyethylene.