Micro-mechanism Study on the Different Antioxidants Protective Effect of Vegetable Oil by ReaxFF Molecular Dynamics  

作　　者：Haoxi Cong Xuefeng Hu Hao Pan Qingmin Li 

机构地区：[1]State Key Laboratory of Alternate Electrical Power System With Renewable Energy Sources,North China Electric Power University,Beijing 102206,China

出　　处：《CSEE Journal of Power and Energy Systems》2024年第3期1269-1279,共11页中国电机工程学会电力与能源系统学报（英文）

基　　金：supported by the National Natural Science Foundation of China(52277146 and 51807061).

摘　　要：The aging problem of vegetable oil has severely restricted the popularization and application of vegetable oil transformers.Adding antioxidants is the most recommended solution.At present,there is insufficient research on the micromechanism application of the protective effect of antioxidants on vegetable oil.In this paper,multiple vegetable oil models with different types and concentrations of antioxidants are established.Then the molecular dynamics simulation based on ReaxFF is carried out at different temperatures and oxygen content.Results show that the protective mechanism of antioxidants is to release H and combine this with free radicals generated by the decomposition of unsaturated fatty acids(UFA)in the oil.In addition,the protective effects of four antioxidants show different results.The stronger ones are tert-butyl hydroquinone(TBHQ)and butylated hydroxytoluene(BHT),while the weaker ones are butylated hydroxyanisole(BHA)and propyl gallate(PG).TBHQ has a better protective effect at lower concentrations,but the decomposition of UFA is promoted at higher concentrations.When the temperature rises,the decomposition of UFA is promoted.With the addition of oxygen,smaller molecular compounds are easily oxidized,and the decomposition of UFA is accelerated.The above research could reveal the microscopic mechanism of antioxidant protection on vegetable oil,providing theoretical references for further exploration of effective vegetable oil aging protection technology.

关 键 词：ANTIOXIDANT molecular dynamics transformer vegetable oil 

分 类 号：O62[理学—有机化学]