玻纤增强聚氯乙烯界面行为的分子动力学模拟

通过分子动力学(MD)模拟,分析了聚氯乙烯(PVC)与玻璃纤维(GF)间的界面黏合行为,并从微观分子角度探讨GF增强PVC界面能量变化及其增强机理。结果表明:加入GF后,PVC非键合原子间相互吸引作用增强,原子间距减小,与GF的界面黏合较好,体系拉伸性能提高,与文献报道的实验结果接近。当GF含量过多时,非键合原子间近程排斥力增大,色散力增大,GF与PVC界面黏合力变差。

Molecular Dynamics Simulation of Interfacial Behavior of Glass Fiber Reinforced Polyvinyl Chloride Composites

The interfacial conglutinative behavior between glass fiber(GF) and Polyvinyl chloride(PVC) was analyzed by molecular dynamic(MD) simulation.Moreover, the changes of interfacial energies and the reinforced mechanism of GF reinforced PVC were also discussed from microscope molecular angle.The results indicated that after adding GF, the mutual attraction between the PCV non-bond atoms was reinforced;the atomic spaces between atoms were reduced;the interfacial conglutination between PVC and GF was better;and the tensile property of system was increased, which were close to the experimental results reported in the previous literature.When the content of GF was excessive, the short range repulsive forces of the non-bond atoms and the dispersive force were increased;and then the interfacial conglutinative force between PVC and GF was decreased.