Microscopic Protection Mechanisms of Antioxidants on Vegetable Oils at Different Moisture Levels Based on Quantum Mechanics and Reactive Molecular Dynamic Simulations

IF 2.9 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

IEEE Transactions on Dielectrics and Electrical Insulation Pub Date : 2025-01-15 DOI:10.1109/TDEI.2025.3530332

Xuefeng Hu;Haoxi Cong;Shaomin Quan;Wenjing Su;Yuxin Wang;Zhaoling Liu;Li Xie;Yangchun Cheng;Qingmin Li

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引用次数: 0

Abstract

New transformers using vegetable oils as insulating liquids have promising applications, but the oxidative stability of vegetable oils limits their development. Currently, an effective improvement method is adding antioxidants. In this article, simulations based on quantum mechanics and reactive molecular dynamics are used to study the molecular properties of different antioxidants and their protective effect on vegetable oils at different moisture levels. The results showed that propyl gallate (PG) has a higher molecular polarity index (MPI) and more molecular polar surface area than tert-butyl hydroquinone (TBHQ) and butyl hydroxytoluene (BHT). As a result, PG has a higher polarity and can create more hydrogen bonds with water and triglycerides. Due to the smaller molecular orbital gap of PG, it is easier to protect against the molecular degradation of vegetable oils. PG has higher antioxidant activity than TBHQ and BHT. However, PG is hydrophilic and will be affected at high moisture levels and its antioxidant performance will be reduced. This research reveals the molecular characteristics of antioxidants at the microscopic level and proposes the influence laws of antioxidants on vegetable oils. It provides theoretical support for the application of vegetable oils in large-scale oil-immersed transformers.

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基于量子力学和反应分子动力学模拟的抗氧化剂对不同水分水平植物油微观保护机制

以植物油为绝缘液体的新型变压器具有广阔的应用前景，但植物油的氧化稳定性限制了其发展。目前一种有效的改善方法是添加抗氧化剂。本文采用量子力学和反应分子动力学的模拟方法，研究了不同抗氧化剂的分子特性及其在不同水分条件下对植物油的保护作用。结果表明，没食子酸丙酯（PG）比叔丁基对苯二酚（TBHQ）和丁基羟基甲苯（BHT）具有更高的分子极性指数（MPI）和更大的分子极性表面积。因此，PG具有更高的极性，可以与水和甘油三酯形成更多的氢键。由于PG的分子轨道间隙较小，更容易防止植物油的分子降解。PG的抗氧化活性高于thbhq和BHT。然而，PG是亲水的，在高湿度下会受到影响，其抗氧化性能会降低。本研究在微观水平上揭示了抗氧化剂的分子特性，提出了抗氧化剂对植物油的影响规律。为植物油在大型油浸变压器中的应用提供了理论支持。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

IEEE Transactions on Dielectrics and Electrical Insulation 工程技术-工程：电子与电气

CiteScore

6.00

自引率

22.60%

发文量

309

审稿时长

5.2 months

期刊介绍： Topics that are concerned with dielectric phenomena and measurements, with development and characterization of gaseous, vacuum, liquid and solid electrical insulating materials and systems; and with utilization of these materials in circuits and systems under condition of use.