Microstructure-ionisation potential relationship analysis for understanding the molecular ionisation difference of natural esters during the impulse discharge via DFT calculation
作者机构：State Key Laboratory of Power Transmission Equipment TechnologySchool of Electrical/EngineeringChongqing UniversityChongqingChina
出 版 物：《High Voltage》 (高电压（英文）)
年 卷 期：2024年第9卷第4期
页 面：920-929页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
基 金：Science and Technology Project of State Grid Corporation of China,Grant/Award Number:5500-202327118A-1-1-ZN National Natural Science Foundation of China,Grant/Award Number:52077015
主 题：electrostatic potential bonds
摘 要：Understanding the impulse discharge behaviour of natural ester(NE)is crucial for its safe application in high-voltage *** ionisation potential(IP)of triglycerides plays a significant role in the process of molecular ionisation during impulse discharge for *** correlation coefficients between molecular size,frontier orbital,electrostatic potential,polarity,and IP were *** the quantitative microstructure-IP model for triglycerides were built,which revealed that IP is strongly related to the highest occupied molecular orbital(HOMO)energy EHM,as well as the average value of positive electrostatic potential V_(p)(t),the average value of negative electrostatic potential V_(p)(-),and the surface area of negative electrostatic potential S(-).The HOMO and negative electrostatic potentials of saturated triglycerides are predominantly linked to the carbonyl O ***,in unsaturated triglycerides,the influence of C=C double bonds on HOMO and negative electrostatic potentials is more ***,the IP of unsaturated NE with C=C bonds is lower than that of saturated NE,rendering it more susceptible to ionisation under a strong electric field which is unfavourable for impulse breakdown *** structure-property correlation analysis is valuable for understanding ionisation mechanism during the impulse discharge breakdown of NE at the microscopic level.
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