高电压技术2019，Vol.45Issue(4)：1026-1033,8.DOI:10.13336/j.1003-6520.hve.20190329003
基于密度泛函理论的SF6潜在替代气体筛选
Selection of Potential Substitutes for SF6 Based on Density Functional Theory
陈庆国 1邱睿 1林林 2程嵩 1张聪1
作者信息
- 1. 哈尔滨理工大学工程电介质及其应用教育部重点实验室, 哈尔滨 150080
- 2. 武汉大学电气与自动化学院, 武汉 430072
- 折叠
摘要
Abstract
At present, the substitutes of SF6 under investigation still have several problems such as possessing high boiling points θb and low insulation strengths ER after being mixed with buffer gases. Hence the new substitutes are still need to be found. Consequently, the parameters such as the first ionization energy ε, electronegativity χ, and the molecule diameter Dw, which are highly correlated with the electric insulation strength, were selected by the analysis of different collision processes in the gas. Then, the parameters of 37 kinds of molecules were calculated and modified by the B3 LYP method in density functional theory with 6-311 G + (d, p) basic set. The predicting formula of insulation strength was fitted by a multivariate linear fitting method with the determination coefficient R2 of 0.90. To verify the accuracy of predictions, the electrical insulation strengths of 10 kinds of gaseous molecules' without the adoption in regression were introduced for the verification of model accuracy. The result shows that, with rectifying molecule diameter Dw of weak polar asymmetric molecules, the prediction model has higher accuracy and applicability with R2 of 0.85. The ER of 137 candidates whose θb are experimentally tested are predicted, and five kinds of gases with high replacement potential were selected by the alternative potential factor Kp based on the compatibility between θb and ER.关键词
绝缘强度预测/潜在绝缘气体/环保型管道输电/密度泛函理论/量子化学Key words
insulation strength prediction/potential insulation gases/eco-friendly gas insulation line/density functional theory/quantum chemistry引用本文复制引用
陈庆国,邱睿,林林,程嵩,张聪..基于密度泛函理论的SF6潜在替代气体筛选[J].高电压技术,2019,45(4):1026-1033,8.
