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材料导报  2026, Vol. 40 Issue (6): 25020105-7    https://doi.org/10.11896/cldb.25020105
  高分子与聚合物基复合材料 |
不同硅烷偶联剂修饰CNTs改性硅橡胶的分子动力学模拟
李亚莎1,2,*, 董恒1,2, 周朝威1,2, 吴雕1,2, 王福达1,2, 王桂斌1,2
1 三峡大学电气与新能源学院,湖北 宜昌 443002;
2 湖北省输电线路工程技术研究中心,湖北 宜昌 443002
Molecular Dynamics Simulation of CNTs-modified Silicone Rubber Modified with Different Silane Coupling Agents
LI Yasha1,2,*, DONG Heng1,2, ZHOU Chaowei1,2, WU Diao1,2, WANG Fuda1,2, WANG Guibin1,2
1 College of Electrical and New Energy, China Three Gorges University, Yichang 443002, Hubei, China;
2 Hubei Provincial Engineering Research Center for Transmission Lines, Yichang 443002, Hubei, China
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摘要 甲基乙烯基硅橡胶(MVQ)是一种应用广泛的电缆附件材料,研究并改性MVQ使其具有更好的热学性能,对提高电缆及电缆附件寿命具有重要意义。从微观层面分析了碳纳米管(CNTs)以及CNTs接枝KH550、KH570、KH580三种硅烷偶联剂后掺杂对MVQ热学性能的影响机理,采用分子动力学方法构建了纯MVQ、CNTs掺杂MVQ、KH550接枝CNTs掺杂MVQ(MVQ/CNTs-KH550)、KH570接枝CNTs掺杂MVQ(MVQ/CNTs-KH570)及KH580接枝CNTs掺杂MVQ(MVQ/CNTs-KH580)的模型,分别计算了模型的热导率、玻璃化转变温度(Tg)、溶解度参数及模型结构参数。研究结果表明,CNTs以及KH550、KH570、KH580三种硅烷偶联剂接枝的CNTs与基体MVQ均能相容,且MVQ/CNTs-KH550模型的相容性最好。在热学性能方面,MVQ/CNTs-KH550模型热学性能相较于纯MVQ模型提升幅度最高,热导率相较于掺杂前提升了24.47%,Tg提升了37.96 K,MVQ/CNTs-KH570和MVQ/CNTs-KH580两个模型提升幅度相对较弱。根据模型自由体积分数、均方位移和氢键三个结构参数分析了材料性能提升的微观原因,发现加入硅烷偶联剂可以占据模型中的空穴,限制模型内分子热运动,并且硅烷偶联剂引入氢键增强了分子间的相互作用,是复合模型热学性能提升的重要原因,其中硅烷偶联剂KH550表现最佳。本工作可为研究抗热老化能力更加优异的电缆附件材料提供理论参考。
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李亚莎
董恒
周朝威
吴雕
王福达
王桂斌
关键词:  甲基乙烯基硅橡胶(MVQ)  硅烷偶联剂  热导率  氢键  分子动力学    
Abstract: Methyl vinyl silicone rubber(MVQ) is a widely used material for cable accessories. Enhancing its thermal performance is crucial for extending the service life of cables and accessories. In this work, the effect mechanism of doped carbon nanotubes(CNTs) and CNTs grafted with KH550, KH570 and KH580 silane coupling agents on the thermal properties of MVQ was analyzed at the microscopic level. Models of pure MVQ, CNT-doped MVQ, and MVQ doped with KH550-, KH570-, and KH580-grafted CNTs were constructed to calculate thermal conductivity, glass transition temperature(Tg), solubility parameters, and structural parameters. Results show that CNTs and silane-coupled CNTs exhibit good compatibility with the MVQ matrix, and the MVQ/CNTs-KH550 system has the best compatibility. Among the composites, MVQ/CNTs-KH550 showed the greatest improvement, with thermal conductivity increasing by 24.47% and Tg by 37.96 K. MVQ/CNTs-KH570 and MVQ/CNTs-KH580 showed weaker enhancements. Analysis of free volume, molecular motion, and hydrogen bonding revealed that silane agents occupy voids, restrict molecular motion, and strengthen intermolecular interactions, thereby enhancing thermal properties. KH550 was demonstrated the best performance. This work provides a basis for designing cable materials with superior thermal aging resistance.
Key words:  methyl vinyl silicone rubber(MVQ)    silane coupling agent    thermal conductivity    hydrogen bond    molecular dynamics
出版日期:  2026-03-25      发布日期:  2026-04-03
ZTFLH:  TM21  
基金资助: 国家自然科学基金(51577105)
通讯作者:  *李亚莎,博士,三峡大学电气与新能源学院教授、博士研究生导师。目前主要从事电力系统绝缘老化与电磁场数值仿真计算等方面的研究。 liyasha@ctgu.edu.cn   
引用本文:    
李亚莎, 董恒, 周朝威, 吴雕, 王福达, 王桂斌. 不同硅烷偶联剂修饰CNTs改性硅橡胶的分子动力学模拟[J]. 材料导报, 2026, 40(6): 25020105-7.
LI Yasha, DONG Heng, ZHOU Chaowei, WU Diao, WANG Fuda, WANG Guibin. Molecular Dynamics Simulation of CNTs-modified Silicone Rubber Modified with Different Silane Coupling Agents. Materials Reports, 2026, 40(6): 25020105-7.
链接本文:  
https://www.mater-rep.com/CN/10.11896/cldb.25020105  或          https://www.mater-rep.com/CN/Y2026/V40/I6/25020105
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