不同硅烷偶联剂修饰CNTs改性硅橡胶的分子动力学模拟

doi:10.11896/cldb.25020105

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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(T_g), 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 T_g 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

Published: 25 March 2026 Online: 2026-04-03

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TM21

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

Cite this article:

LI Yasha,DONG Heng,ZHOU Chaowei, et al. Molecular Dynamics Simulation of CNTs-modified Silicone Rubber Modified with Different Silane Coupling Agents[J]. Materials Reports, 2026, 40(6): 25020105-7.

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https://www.mater-rep.com/EN/10.11896/cldb.25020105 OR https://www.mater-rep.com/EN/Y2026/V40/I6/25020105

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