高等学校化学学报 ›› 2018, Vol. 39 ›› Issue (11): 2477-2484.doi: 10.7503/cjcu20180530

• 物理化学 • 上一篇    下一篇

绝缘气体介电强度的构效关系

侯华1, 余小娟1, 周文俊2, 罗运柏1, 王宝山1()   

  1. 1. 武汉大学化学与分子科学学院, 武汉 430072
    2. 武汉大学电气工程学院, 武汉 430072
  • 收稿日期:2018-07-27 出版日期:2018-11-10 发布日期:2018-09-29
  • 作者简介:联系人简介: 王宝山, 男, 博士, 教授, 博士生导师, 主要从事量子化学与分子设计研究. E-mail: baoshan@whu.edu.cn
  • 基金资助:
    国家重点研发计划项目(批准号: 2017YFB0902500)和国家电网有限公司总部科技项目(环保型管道输电关键技术)资助.

Theoretical Investigations on the Structure-activity Relationship to the Dielectric Strength of the Insulation Gases

HOU Hua1, YU Xiaojuan1, ZHOU Wenjun2, LUO Yunbai1, WANG Baoshan1,*()   

  1. 1. College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China
    2. School of Electrical Engineering, Wuhan University, Wuhan 430072, China
  • Received:2018-07-27 Online:2018-11-10 Published:2018-09-29
  • Contact: WANG Baoshan E-mail:baoshan@whu.edu.cn
  • Supported by:
    † Supported by the National Key Research and Development Program of China(No.2017YFB0902500) and the Science and Technology Project of State Grid Corporation of China[The Key Technology of Environment?Friendly Gas?Insulated Transmission Line(GIL)].

摘要:

提出了一种全新的构效关系模型, 基于中性分子的静电势参数, 包括总表面积、 正负静电势的分离度、 局域极性、 分子密度及约化正静电势面积等具有明确物理意义的描述符, 直接获得各种类型气体的介电强度. 研究结果表明, 理论值与实验值的平均绝对偏差仅为0.06, 且相关系数达到0.993. 基于构效关系模型, 分析了气体的宏观介电强度受微观电子结构影响的规律, 发现了提高气体介电强度的分子设计思路.

关键词: 介电强度, 绝缘气体, 六氟化硫, 构效关系模型, 静电势

Abstract:

A new structure-activity relationship was obtained on the basis of the electrostatic potential surface of the neutral molecules, including the total surface area, the balanced positive and negative potential separation, the local polarity, molecular density, and the reduced positive surface area. The physical dilemma and computational difficulties in the use of ionic or anionic structures were both removed in the present models. The absolute mean deviation of the theoretical dielectric strengths from the experimental data is as low as 0.06 and the correlation coefficient is 0.993. The effects of electronic structures on the dielectric strength were analyzed to gain insights on the molecular design on the novel insulation gases superior to SF6.

Key words: Dielectric strength, Insulation gas, Hexafluoride sulfur, Structure-activity relationship, Electrostatic potential

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