Effects of silica surface on the ordered orientation of polyethylene: A molecular dynamics study

The structural and dynamical properties of polyethylene (PE) adsorbed on (1 1 1), (2 2 0) and (3 3 1) surfaces of SiO2 are investigated using molecular dynamics (MD) simulation. The evolution of the PE/SiO2 composite system is characterized using the change of nonbond energy along with time. The dynamical behaviors of PE adsorbed on these surfaces are analyzed by aid of the radial distribution, the order parameter and the diffusion coefficient. The results show that these surfaces of SiO2 can induce ordered orientation of PE although the induction effects of the surfaces are obviously different, which is helpful for designing PE/SiO(2)composite materials. (C) 2014 Elsevier B.V. All rights reserved.