基于分子模拟的绝缘纸高温裂解过程水分产生及其破坏作用研究
发布时间：2018-12-13 16:39
【摘要】：绝缘纸高温裂解时有大量水分生成,为从微观层面研究水分子生成机制及其对绝缘纸的破坏作用,首先以绝缘纸纤维素链的结构单元纤维二糖(Cellobiose)为研究对象,结合Reax FF反应分子动力学模拟方法(Reax FF-MD),模拟绝缘纸高温裂解过程,发现裂解时有大量水分子产生,且水分子数量呈递增趋势,个别时间区间内水分子数量波动明显,存在水分子的消失及再生现象。因不同位置的O原子的活性存在差异,夺H脱H_2O反应分三种情况,即仲醇羟基夺H脱H_2O、醚基O原子夺H脱H_2O和伯醇羟基夺H脱H_2O。最后利用分子动力学模拟水分对纤维素链的破坏作用,发现水分子在纤维素链间自由空隙中局部运动,并与纤维素链上的羟基和醚基O原子结合氢键,既束缚水分子的运动,又破坏纤维素自身的氢键网络。模拟结果和实际实验结论相一致,可为变压器过热故障分析提供借鉴,表明利用分子模拟方法研究绝缘高分子材料老化微观过程及改性研究是一种行之有效的方法。
[Abstract]:In order to study the mechanism of water molecule formation and its damage to insulator paper at high temperature, the structure unit fiber disaccharide (Cellobiose) of cellulose chain of insulator paper is taken as the research object in order to study the mechanism of water molecule formation and its destructive effect on insulator paper at high temperature. In combination with the Reax FF reaction molecular dynamics simulation (Reax FF-MD), it was found that a large number of water molecules were produced in the process of high temperature pyrolysis of insulator paper, and the number of water molecules showed an increasing trend, and the number of water molecules fluctuated obviously in a certain time range. Water molecules disappear and regenerate. Because of the difference in the activity of O atoms in different positions, there are three kinds of H _ 2O removal reactions: secondary alcohol hydroxyl H _ 2O desorption of H _ 2O, ether-based O atom H _ 2O _ (2) desorption of H _ 2O _ 2 and primary alcohol hydroxyl H _ 2O _ 2 _ H _ 2O _ 2. Finally, using molecular dynamics to simulate the destruction of cellulose chain by water, it is found that water molecules move locally in the free space between cellulose chains, and bind to hydroxyl and ether O atoms in cellulose chain, which can bind the movement of water molecules. It also destroys the hydrogen bond network of cellulose itself. The simulation results are consistent with the experimental results and can be used for reference in the analysis of transformer overheating faults. It is shown that the molecular simulation method is an effective method to study the aging microprocess and modification of insulating polymer materials.
【作者单位】： 山东大学电气工程学院;
【基金】：国家自然科学基金项目(51407110、51677110)~~
【分类号】：TM215.6
本文编号：2376852
[Abstract]:In order to study the mechanism of water molecule formation and its damage to insulator paper at high temperature, the structure unit fiber disaccharide (Cellobiose) of cellulose chain of insulator paper is taken as the research object in order to study the mechanism of water molecule formation and its destructive effect on insulator paper at high temperature. In combination with the Reax FF reaction molecular dynamics simulation (Reax FF-MD), it was found that a large number of water molecules were produced in the process of high temperature pyrolysis of insulator paper, and the number of water molecules showed an increasing trend, and the number of water molecules fluctuated obviously in a certain time range. Water molecules disappear and regenerate. Because of the difference in the activity of O atoms in different positions, there are three kinds of H _ 2O removal reactions: secondary alcohol hydroxyl H _ 2O desorption of H _ 2O, ether-based O atom H _ 2O _ (2) desorption of H _ 2O _ 2 and primary alcohol hydroxyl H _ 2O _ 2 _ H _ 2O _ 2. Finally, using molecular dynamics to simulate the destruction of cellulose chain by water, it is found that water molecules move locally in the free space between cellulose chains, and bind to hydroxyl and ether O atoms in cellulose chain, which can bind the movement of water molecules. It also destroys the hydrogen bond network of cellulose itself. The simulation results are consistent with the experimental results and can be used for reference in the analysis of transformer overheating faults. It is shown that the molecular simulation method is an effective method to study the aging microprocess and modification of insulating polymer materials.
【作者单位】： 山东大学电气工程学院;
【基金】：国家自然科学基金项目(51407110、51677110)~~
【分类号】：TM215.6
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