分子动力学模拟研究NR/BR力学性能和界面相互作用  

Molecular Dynamics Simulation of Mechanical Properties and Surface Interaction for NR/BR Blends

作　　者：江浩[1] 岳红[1] 刘倩[1] 

机构地区：[1]西北工业大学理学院,陕西西安710129

出　　处：《中国塑料》2012年第5期64-68,共5页China Plastics

摘　　要：运用分子动力学(MD)方法,模拟研究了天然橡胶(NR)/顺丁橡胶(BR)混合胶体的力学性能,从微观上解释了NR和BR共混后性能得到改善的原因,并通过界面结合能和径向分布函数分析揭示了混合物组分之间的相互作用的本质。结果表明,NR/BR的平均结合能为21.35kJ/mol,除去程序自行产生的能量校正值(-3.64kJ/mol),结合能在数值上近似等于非键能(17.91kJ/mol),表明NR/BR组分界面间的相互作用主要由范德华力构成。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/moD except energy calibration （--3.64 kJ/mol） produced by program, which meant that interaction between NR and BR was formed by Vander Waals force.

关 键 词：分子动力学 力学性能 界面结合能 径向分布函数 

分 类 号：TQ330.1[化学工程—橡胶工业]