纳米ZrO<sub>2</sub>改性聚丙烯热力学性能的分子动力学模拟

doi:10.11896/cldb.25010080

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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.

Key words： polypropylene molecular dynamics simulation nano-ZrO₂ thermodynamic property diffusion coefficient

Published: 25 January 2026 Online: 2026-01-27

CLC number:	TM211
	TB332

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	Articles by authors
	LI Yasha
	WU Diao
	WANG Fuda
	ZHOU Chaowei
	WANG Guibin
	DONG Heng

Cite this article:

LI Yasha,WU Diao,WANG Fuda, et al. Molecular Dynamics Simulation on the Thermodynamic Properties of Polypropylene Modified with Nanometer ZrO₂[J]. Materials Reports, 2026, 40(2): 25010080-7.

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https://www.mater-rep.com/EN/10.11896/cldb.25010080 OR https://www.mater-rep.com/EN/Y2026/V40/I2/25010080

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