Construction and Optimization of Reax FF Force Field for the Decomposition of SF6 Under Partial Over-thermal Fault

被引：0

作者：

Zhang M. ^{[1
]}

Tang J. ^{[1
]}

Zeng F. ^{[1
]}

Lei Z. ^{[1
]}

Yao Q. ^{[2
]}

Miao Y. ^{[2
]}

机构：

[1] School of Electrical Engineering, Wuhan University, Wuhan, 430072, Hubei Province

[2] Chongqing Electric Power Research Institute, Chongqing Power Company, Yubei District, Chongqing

来源：

Zhongguo Dianji Gongcheng Xuebao/Proceedings of the Chinese Society of Electrical Engineering | 2019年 / 39卷 / 13期

基金：

中国国家自然科学基金; 国家重点研发计划;

关键词：

Molecular dynamics simulation; Reax FF; SF[!sub]6[!/sub] partial over-thermal fault;

D O I：

10.13334/j.0258-8013.pcsee.181526

中图分类号：

学科分类号：

摘要：

The partial over-thermal fault of SF6 insulated equipment can lead to the decomposition of SF6 and if once occurs, it will threaten the safe operation of equipment and power grid like insulating tumors. In order to study the physicochemical process of decomposition of SF6 under the action of partial over-thermal fault, this paper supplemented and optimized a Reax FF force field based on the original force field, which can describe SF6 bond formation. Using the DFT calculating method of SF6, SF5 and SF4, the training set was created by scanning the potential energy surfaces of SF6, SF5, SF4 in different vibration modes, and the force field was fitted and optimized by Monte Carlo method. The product structure, energy balance simulation and the activation energy were verified, and the result showed that the force field can accurately describe the bonding mechanism of SF6, SF5, SF4, SF3 and SF2. On the basis of the new force field, the molecular dynamics simulation of SF6 decomposition under superheat states was carried out, the elementary reaction process of SF6 decomposition was preliminarily obtained, and the reaction network was constructed to study the decomposition of SF6. It lays the foundation for the next step to study the decomposition mechanism of SF6 under the partial over-thermal fault. © 2019 Chin. Soc. for Elec. Eng.

引用

页码：3989 / 3997

页数：8

共 28 条

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