Molecular Dynamics Simulation on the Thermodynamic Properties of Polypropylene Modified with Nanometer ZrO2
LI Yasha1,2,*, WU Diao1,2, WANG Fuda1, ZHOU Chaowei1, WANG Guibin1, DONG Heng1
1 School of Electrical and New Energy, China Three Gorges University, Yichang 443002, Hubei, China 2 Hubei Transmission Line Engineering Technology Research Center, Yichang 443002, Hubei, China
Abstract: Polypropylene (PP) is widely used in metallized film capacitors due to its good chemical stability, heat resistance, and electrical insulation properties. However, its loss increases at high temperatures, which limits its application in the field of high-performance energy storage devices. In view of the limitations of experimental research and the insufficiency of research on the thermodynamic properties of PP with nano-doping, this study carried out molecular dynamics simulations. Pure PP, ZrO2/PP composite systems with different mass fractions and composite systems containing water molecules were constructed for analysis. The research shows that nano-ZrO2 doping can effectively improve the thermodynamic properties of PP. Among them, the ZrO2(7%)/PP composite system has the most significant effect. At room temperature, the thermal conductivity was increased by 29.41%, the glass transition temperature was increased by 15.28%, the mechanical modulus was improved, and the free volume and mean square displacement were decreased. Moreover, the doping of nano-ZrO2 occupies the free volume and restricts the movement of molecular chains, and the weakening effect of the ZrO2(7%)/PP composite system is the strongest. The diffusion rate of water molecules increases with the increase of temperature, while the doping of nano-ZrO2 can reduce its diffusion coefficient, making its diffusion in the doped system slower than that in the undoped system. The research results provide theoretical support for the application of nano-ZrO2 in metallized films and a reference for improving the thermodynamic properties of polypropylene.
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2026, Vol. 40 
