Molecular Dynamics Simulation of the Effect of Coupling-modified Nanosilica on the Properties of Silicone Rubber

YAN Liting; ZHAO Hongfeng

doi:10.13334/j.0258-8013.pcsee.251264

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Molecular Dynamics Simulation of the Effect of Coupling-modified Nanosilica on the Properties of Silicone Rubber

更新时间：2026-09-28

- Molecular Dynamics Simulation of the Effect of Coupling-modified Nanosilica on the Properties of Silicone Rubber
- Vol. 46, Issue 16, Pages: 6112-6122(2026)
- 作者机构：
  
  新疆大学电气工程学院，新疆维吾尔自治区,乌鲁木齐市,830017
- 作者简介：
- 基金信息：
- DOI：10.13334/j.0258-8013.pcsee.251264
  CLC：
- Published：2026
- 稿件说明：
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YAN Liting, ZHAO Hongfeng. Molecular Dynamics Simulation of the Effect of Coupling-modified Nanosilica on the Properties of Silicone Rubber[J]. 2026, 46(16): 6112-6122.
DOI：

YAN Liting, ZHAO Hongfeng. Molecular Dynamics Simulation of the Effect of Coupling-modified Nanosilica on the Properties of Silicone Rubber[J]. 2026, 46(16): 6112-6122. DOI： 10.13334/j.0258-8013.pcsee.251264.

摘要

为探究偶联改性纳米二氧化硅(SiO2)对硅橡胶材料热学、力学及电气性能的影响机制，并明确不同接枝率下改性效果的差异。该文利用分子动力学模拟方法，建立不同接枝率下的偶联改性剂(KH-550)改性纳米SiO2的硅橡胶复合材料模型。结果表明，偶联改性纳米SiO2能有效提高硅橡胶的热学、力学性能和电气性能，且不同接枝率偶联改性纳米SiO2对硅橡胶性能提升效果存在差异性。以10%接枝率偶联改性纳米SiO2对硅橡胶性能提升效果最佳，导热率较未改性硅橡胶提升75%，杨氏模量提升50%，相对介电常数降低32%。同时，从分子链运动特性、自由体积、径向分布函数等角度揭示提升硅橡胶导热、力学性能及电气特性的微观机理。该文可为提升硅橡胶材料热学和力学性能提供一定理论借鉴。

Abstract

To investigate the mechanisms by which coupling-modified nano-silica (SiO2) affects the thermal

mechanical

and electrical properties of silicone rubber materials

and to clarify the differences in modification effects at various grafting ratios. In this study

molecular dynamics simulations were employed to establish models of silicone rubber composites modified with coupling-modified nano-SiO2 (KH-550) at different grafting ratios. The results indicate that coupling-modified nano-SiO2 effectively enhances the thermal

mechanical

and electrical properties of silicone rubber

and that the extent of performance improvement varies with the grafting ratio. Nano-SiO2 modified with a 10% grafting rate demonstrated the best performance enhancement for silicone rubber

with a thermal conductivity increase of 75% compared to unmodified silicone rubber

a Young’s modulus increase of 50%

and a relative permittivity reduction of 32%. Additionally

the study elucidates the microscopic mechanisms underlying the improvement in the thermal conductivity

mechanical properties

and electrical characteristics of silicone rubber from the perspectives of molecular chain motion

free volume

and radial distribution function. These findings provide a theoretical basis for enhancing the thermal and mechanical properties of silicone rubber materials.

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