关键词: 分子动力学, 力学性能, 界面结合能, 径向分布函数

Abstract: Molecular dynamics simulation was applied to investigate the mechanical properties of NR/BR blends, and the reasons of their superior performance were interpreted in microstructure. Finally, by calculating binding energy and pair correlation function, the interface interaction and its essence of the blends were elucidated. The results showed that the average binding energy of NR/BR blends was 21.35 kJ/mol, the number of average binding energy was approximately the nonbond energy (17.91 kJ/mol) except energy calibration (-3.64 kJ/mol) produced by program, which meant that interaction between NR and BR was formed by Vander Waals force.

Key words: molecular dynamics, mechanical property, Interface binding energy, pair correlation function