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基于石墨烯的环氧树脂纳米复合材料热导率特性与介电行为的分子动力学研究

Molecular Dynamics Study on Thermal Conductivity Properties and Dielectric Behaviors of Graphene-Based Epoxy Resin Nanocomposites.

作者信息

Zhang Chong, Zhao Chaofeng, Cui Huize, Wang Bo, Luo Chumeng, Guo Ruilu, Chen Shuo, Gu Wenwen, Li Wenpeng

机构信息

China Electric Power Research Institute Co., Ltd., Beijing 100192, China.

出版信息

Polymers (Basel). 2025 Jan 3;17(1):112. doi: 10.3390/polym17010112.

DOI:10.3390/polym17010112
PMID:39795515
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11723304/
Abstract

In order to increase the thermal conductivity of neat epoxy resin and broaden its practical application in high-voltage insulation systems, we have constructed four kinds of epoxy resin nanocomposite models (a neat epoxy resin (EP), a graphene-doped epoxy resin nanocomposite (EP/GR) and hydroxyl- or carboxyl-functionalized graphene-doped epoxy resin nanocomposites (EP/GR-OH or EP/GR-COOH)) to systematically investigate their thermodynamic and electrical properties using molecular dynamics (MD) simulations. Compared with the EP model, carboxyl-functionalized graphene particles enhanced the thermal conductivity of the EP/GR-COOH model by 66.5% and increased its by 26.6 K. Furthermore, the dielectric constant of the EP/GR-COOH model was significantly reduced. To investigate the intrinsic mechanism, the lowest fraction of free volume (13.22%) and the largest number of hydrogen bonds (102.2) in the EP/GR-COOH model were identified as playing essential roles for its excellent thermodynamic properties and favorable electrical performance. The present study provides a molecular-level understanding of the satisfactory thermodynamic and electrical properties of the EP/GR-COOH nanocomposite, which will aid in designing novel epoxy resin nanocomposite materials with high thermal conductivity.

摘要

为了提高纯环氧树脂的热导率并拓宽其在高压绝缘系统中的实际应用，我们构建了四种环氧树脂纳米复合材料模型（纯环氧树脂（EP）、石墨烯掺杂环氧树脂纳米复合材料（EP/GR）以及羟基或羧基功能化石墨烯掺杂环氧树脂纳米复合材料（EP/GR-OH或EP/GR-COOH）），以使用分子动力学（MD）模拟系统地研究它们的热力学和电学性质。与EP模型相比，羧基功能化石墨烯颗粒使EP/GR-COOH模型的热导率提高了66.5%，并使其玻璃化转变温度提高了26.6 K。此外，EP/GR-COOH模型的介电常数显著降低。为了研究其内在机制，EP/GR-COOH模型中最低的自由体积分数（13.22%）和最多的氢键数量（102.2）被确定为对其优异的热力学性质和良好的电学性能起着至关重要的作用。本研究提供了对EP/GR-COOH纳米复合材料令人满意的热力学和电学性质的分子水平理解，这将有助于设计具有高导热率的新型环氧树脂纳米复合材料。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/2d6ba83c7fd7/polymers-17-00112-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/bff7eec7d6c8/polymers-17-00112-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/35a9f92e8806/polymers-17-00112-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/cf81ea879957/polymers-17-00112-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/6ee024f703e5/polymers-17-00112-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/6cd7b2ea4e12/polymers-17-00112-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/2d6ba83c7fd7/polymers-17-00112-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/bff7eec7d6c8/polymers-17-00112-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/35a9f92e8806/polymers-17-00112-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/cf81ea879957/polymers-17-00112-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/6ee024f703e5/polymers-17-00112-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/6cd7b2ea4e12/polymers-17-00112-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/0e28/11723304/2d6ba83c7fd7/polymers-17-00112-g006.jpg

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