摘要
为研究复合材料界面与力学性能的关系,本文运用分子力学(MM)和分子动力学(MD)方法,从玻纤(GF)与聚乙烯(PE)界面结构和能量的微观角度分别探讨了分子静态和动态下界面的吸附、粘结行为,并从分子微观角度提出玻纤增强聚合物复合材料力学性能的观点。结果表明:体系中静电力、键合力和范德华力的作用使得GF／PE混合体系比纯PE体系更加稳定;当GF加入量过大时,体系中非键合原子之间近程排斥力增大,色散力减小,影响到基体PE与增强物GF的粘接力,也不能起到良好的粘结作用。
The relationships between interface and mechanical properties of composite play a key role in material exploitation. The interfacial adsorption and joint behaviors of glass fiber （GF）/Polyethylene （PE） composite under static and dynamic state have been studied by molecular mechanics and molecular dynamics methods from the microstructure and energy point. Moreover, the mechanism of GF reinforced the mechanical properties of polymer composite material was also put forward from microscope point. The results showed that GF/PE composite was more stable than pure PE system, and electrostatic, valence and van der Waals interactions contributed much to it. When PE was over mixed by GF, non-bond short range repulsive force increased and dispersive force decreased, and these changes destroyed the adhesion between PE matrix and GF reinforcement.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第4期493-497,共5页
Computers and Applied Chemistry
基金
教育部新世纪优秀人才支持计划项目(NCET-04-0820).
关键词
分子模拟
玻纤
聚乙烯
界面
molecular simulation, glass fiber, Polyethylene, interface
