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Molecular dynamics study on functional group surface modified graphene oxide towards enhanced dielectric properties and thermal conductivity of natural ester insulating oil

Author

Listed:
  • Lan, Danquan
  • Zhang, Yiyi
  • Jia, Pengfei
  • Lin, Xianfu
  • Xu, Chuanhui
  • Song, Heqi
  • Wei, Wenchang
  • Su, Zhicheng
  • Zhang, Xingtuo

Abstract

As a sustainable dielectric fluid critical for next-generation green power grids, natural ester insulating oil requires rational design strategies to overcome performance limitations. This study provided a simulation-guided experimental strategy to enhance the performance of nano-natural ester insulating oil. Through multi-scale molecular dynamics (MD) simulations, we established an atomistic model of 3-aminopropyltriethoxysilane (APTES)-functionalized graphene/natural ester systems, systematically evaluating dielectric response, thermal transport, and interfacial interactions characteristics. Based on the simulation results, nano-modified graphene/natural ester insulating oils with optimized concentration (0.05 g/L) were then prepared, ensuring a more targeted and effective experimental process. The experimental results indicated that the modified natural ester insulating oil exhibited a 30.5 % reduction in dielectric loss degradation factor, a 23.8 % increase in breakdown voltage, and a 10.9 % enhancement in thermal conductivity compared to the pure natural ester insulating oil. Density functional theory (DFT) simulations revealed the microscopic mechanisms of property enhancement in natural ester oils via silanol groups (-Si-OH) and amino groups (-NH2) functionalization. This work demonstrates the feasibility of using MD simulation to guide the modification of new insulating oil. Compared with traditional preparation methods, this method is expected to be applied to the research on new insulating oil materials in the future.

Suggested Citation

  • Lan, Danquan & Zhang, Yiyi & Jia, Pengfei & Lin, Xianfu & Xu, Chuanhui & Song, Heqi & Wei, Wenchang & Su, Zhicheng & Zhang, Xingtuo, 2025. "Molecular dynamics study on functional group surface modified graphene oxide towards enhanced dielectric properties and thermal conductivity of natural ester insulating oil," Renewable Energy, Elsevier, vol. 250(C).
    • Handle: RePEc:eee:renene:v:250:y:2025:i:c:s0960148125010754
    DOI: 10.1016/j.renene.2025.123413
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    References listed on IDEAS

    as
    1. Das, Anu Kumar & Ch Shill, Dayal & Chatterjee, Saibal, 2022. "Coconut oil for utility transformers – Environmental safety and sustainability perspectives," Renewable and Sustainable Energy Reviews, Elsevier, vol. 164(C).
    2. Wu, Yingrui & Chen, Rui & Zhang, Junyan & Tang, Chao, 2024. "The influence of doping with different surface modified SiO2 nanoparticles on the dielectric properties of natural ester insulating oil," Renewable Energy, Elsevier, vol. 228(C).
    3. Chen, Rui & Qiu, Qinpan & Peng, Xiao & Tang, Chao, 2023. "Surface modified h-BN towards enhanced electrical properties and thermal conductivity of natural ester insulating oil," Renewable Energy, Elsevier, vol. 204(C), pages 185-196.
    4. Liu, Jiahao & Chen, Hao & Yang, Manjiang & Huang, Silu & Wang, Kan, 2024. "Comparative study of natural ester oil and mineral oil on the applicability of the immersion cooling for a battery module," Renewable Energy, Elsevier, vol. 224(C).
    5. Qin, Jinshan & Peng, Xiao & Qiu, Qinpan & Tang, Chao, 2022. "A new type of nano APTES-hBN modified palm oil as natural ester insulating oil with upgraded thermal aging characteristics," Renewable Energy, Elsevier, vol. 200(C), pages 743-750.
    6. Qiu, Qinpan & Zhang, Jingwen & Yang, Lu & Zhang, Jinzhu & Chen, Binghao & Tang, Chao, 2021. "Simulation of the diffusion behavior of water molecules in palm oil and mineral oil at different temperatures," Renewable Energy, Elsevier, vol. 174(C), pages 909-917.
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