Effect of surface coupling agents on the mechanical behaviour of polypropylene/silica composites: a molecular dynamics study

QX Pei and V Sorkin and P Liu and YC Zhong and W Thitsartarn and CB He and YW Zhang, JOURNAL OF POLYMER RESEARCH, 28, 29 (2021).

DOI: 10.1007/s10965-020-02371-3

We investigate the mechanical behavior of polypropylene/silica composites under mode I and II loading by using molecular dynamics simulations, focusing on the effects of two typical surface coupling agents of HMDZ and APTES on the interface deformation and failure. It is found that under mode I loading, the silica surface functionalized with APTES can enhance the tensile strength of polypropylene/silica composites effectively. In contrast, the silica surface functionalized with HMDZ has little effect on the tensile strength. The simulation results are supported by experiments. Under mode II loading, it is found that both HMDZ and APTES can enhance the shear strength of polypropylene/silica composites with APTES being more effective. The underlying mechanisms for the enhancement of interface strength are analyzed. Our work provides a deep understanding of the interface structure, deformation and failure and will be useful for selecting suitable surface coupling agents in enhancing the interface strength of polymer composites.

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