Effect of Different Particle Size of Nano-Zinc Oxide on the Surface Binding Energy in Polyimide/Zinc Oxide Composites
The surface binding energy between the polyimide(PI) and zinc oxide (ZnO) have been simulated using the molecular dynamics theory.The PI / ZnO model has been established by using Forcite program package of Materials Studio software.The total atoms number about 300 million, the radius of the nano-ZnO cluster model have five groups are respectively 0.5 nm, 1 nm, 1.5 nm, 2 nm, 2.5 nm.The effect of different particle size of nano-ZnO on surface binding energy in PI / ZnO composites was investigated. The relationship between the surface binding energy of PI / ZnO composites and the nano-Zno radius, the maximum of surface binding energy were obtained. The computed results show that the intermolecular bonds between nano-ZnO and PI are mainly van der waals bonds.And the surface atomic number of nano-ZnO increases along with the increasing of nano-ZnO radius, indicating that the increasing of contact surface between the nano-ZnO and PI, which lead to the surface binding energy increases, the total energy lower and the system more stable.
Lin Yu, Wanping Guo, Ming Sun and Jun He
J. Q. Lin et al., "Effect of Different Particle Size of Nano-Zinc Oxide on the Surface Binding Energy in Polyimide/Zinc Oxide Composites", Advanced Materials Research, Vols. 785-786, pp. 556-560, 2013