Dynamics Simulation of the Effect of Silane Coupling Agent Modified SiO<sub>2</sub> on the Diffusion of Water Molecules in Polypropylene

HU Di; YANG Wei; ZHU Taiyun; ZHANG Lei; LI Tao; HUANG Sheng

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Dynamics Simulation of the Effect of Silane Coupling Agent Modified SiO₂ on the Diffusion of Water Molecules in Polypropylene

更新时间：2026-09-17

- Dynamics Simulation of the Effect of Silane Coupling Agent Modified SiO₂ on the Diffusion of Water Molecules in Polypropylene
- High VoltageApparatus (2026)
- 作者机构：
  
  国网安徽省电力有限公司电力科学研究院安徽合肥 230601
- 作者简介：
- 基金信息：
  
  Science and Technology Project of SGCC(5500-202320114A-1-1-ZN)
- DOI：
  CLC：
- Received：13 September 2024，
  
  Revised：2024-11-12，
  
  Accepted：12 November 2024，
- 稿件说明：
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HU Di, YANG Wei, ZHU Taiyun, et al. Dynamics Simulation of the Effect of Silane Coupling Agent Modified SiO₂ on the Diffusion of Water Molecules in Polypropylene[J/OL]. High VoltageApparatus, 2026.
DOI：

HU Di, YANG Wei, ZHU Taiyun, et al. Dynamics Simulation of the Effect of Silane Coupling Agent Modified SiO₂ on the Diffusion of Water Molecules in Polypropylene[J/OL]. High VoltageApparatus, 2026. DOI：

摘要

聚丙烯作为一种环保型热塑性材料，广泛应用于高压电缆中，但电缆长期处在潮湿环境中容易形成水树枝，导致其绝缘性能的下降，水分子的扩散严重制约了聚丙烯的快速发展。值得注意的是，SiO

纳米粒子已被证实可以用于改善材料的绝缘性能。然而，经过硅烷偶联剂处理后的纳米粒子SiO

，其对于水分子扩散的具体影响机制仍未明晰。为揭示其中的机理，本文基于分子动力学模拟，分别建立了未改性和不同偶联剂（KH570和KH792）改性的SiO

纳米粒子/含水聚丙烯界面模型，从分子层面研究其内在机理。结果表明，不同偶联剂改性结果对水分子扩散的影响有所不同，其中KH792改性的SiO

纳米粒子/含水聚丙烯界面结构中水分子与聚丙烯的相互作用能最强，自由体积分数最小，对聚丙烯中水分子的运动有较好的抑制作用。为进一步研究纳米粒子改性聚丙烯复合材料提供了理论支持。

Abstract

Polypropylene

as an environmentally-friendly thermoplastic material

is widely employed in high-voltage cables. However

the cables are prone to form water dendrites when they are in a humid environment for a long period of time

leading to the degradation of their insulating properties. The diffusion of water molecules seriously restricts the rapid advancement of polypropylene. In addition

SiO

nanoparticles have been proven to enhance the insulating properties of the material

but the mechanisms underlying the impact of water molecule diffusion caused by nanoparticles modified with silane coupling agents remain inadequately studied. To address this

this study employs molecular dynamics simulation techniques to construct interface models of SiO

nanoparticles/wa

ter-containing polypropylene

both unmodified and modified with different coupling agents (KH570 and KH792)

aiming to delve into their underlying mechanisms at the molecular level. The results indicate that the effects of various coupling agent modifications results on the diffusion of water molecules are different

among which the KH792-modified SiO

nanoparticles/water-containing polypropylene interfacial structure has the strongest interaction energy between water molecules and polypropylene with the smallest free volume fraction

which has a better inhibition effect on the movement of water molecules in polypropylene. It provides theoretical support for further research on nanoparticle-modified polypropylene composites materials.

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⁰

Dynamics Simulation of the Effect of Silane Coupling Agent Modified SiO2 on the Diffusion of Water Molecules in Polypropylene

DOI：

摘要

Abstract

关键词

Keywords

references

Dynamics Simulation of the Effect of Silane Coupling Agent Modified SiO₂ on the Diffusion of Water Molecules in Polypropylene