绝缘材料2023,56(7)汪雪逸等：基于福井函数参量的气体介质绝缘强度的构效关系模型基于福井函数参量的气体介质绝缘强度的构效关系模型研究汪雪逸，杨帅，夏涵怡，肖集雄，王航（湖北工业大学新能源及电网装备安全监测湖北省工程研究中心，湖北武汉430068）摘要：气体介质绝缘强度与分子微观参数的关联研究，有利于提高SF6替代气体的研发效率。本文基于密度泛函理论，采用M06-2X泛函与def2系列基组，建立73种气体分子稳定结构，计算表征电子概率密度差的福井函数参数，分析其与绝缘强度的相关性，最终建立相应预测模型。结果表明：微观参数中亲电指数、局部简缩亲电指数最小值、局部简缩亲核指数最小值、分子体积、局部表面亲电指数极大值、局部表面亲核指数极小值与绝缘强度的相关性较强，预测模型在电子概率密度为0.00005a.u.时，可决系数达到最大值为0.812，均方误差为0.094。关键词：SF6替代气体；绝缘强度；福井函数；构效关系中图分类号：TM213DOI:10.16790/j.cnki.1009-9239.im.2023.07.014Structure-activityrelationshipmodelofinsulationstrengthofgasmediumbasedonFukuifunctionparametersWANGXueyi,YANGShuai,XIAHanyi,XIAOJixiong,WANGHang(HubeiEngineeringResearchCenterforSafetyMonitoringofNewEnergyandPowerGridEquipment,HubeiUniversityofTechnology,Wuhan430068,China)Abstract:TheresearchonthecorrelationbetweentheinsulationstrengthandmicroscopicparameterofgasmediumisbeneficialtoimprovethedevelopmentefficiencyofSF6alternativegas.Inthispaper,basedondensityfunctionaltheory,theM06-2Xfunctionalanddef2seriesbasissetswereusedtoestablishthestablestructuresof73kindsofgasmolecules.TheFukuifunctionparametersthatcharacterizetheelectronprobabilitydensitydifferencewerecalculated,itscorrelationwithinsulationstrengthwasanalyzed,andthecorrespondingpredictionmodelwasestablished.Theresultsshowthattheelectrophilicindex,localreducedelectrophilicindexminimum,localreducednucleophilicindexminimum,molecularvolume,localsurfaceelectrophilicindexmaximum,localsurfacenucleophilicminimumhavestrongcorrelationwithinsulationstrength.Whentheelectronprobabilitydensityinthepredictionmodelis0.00005a.u.,themaximumdeterminationcoefficientis0.812,andthemeansquareerroris0.094.Keyword...
