绝缘纸高温裂解的分子动力学模拟研究  

Molecular Dynamics Simulation on the Pyrolysis of Insulating Paper

作　　者：闫江燕 王学磊 李庆民[1] 周勇[1] 王兆东[1] 李成榕[1] 

机构地区：[1]华北电力大学电气与电子工程学院,北京市昌平区102206 [2]国网山东电力公司电力科学研究院,山东省济南市250061

出　　处：《中国电机工程学报》2015年第22期5941-5949,共9页Proceedings of the CSEE

基　　金：国家自然科学基金项目(51477051);北京市自然科学基金(31420181)~~

摘　　要：借助分子反应动力学模型,基于Reax FF力场,从原子层面模拟研究了高温作用下纤维素单体纤维二糖的裂解机理。模拟结果表明,纤维二糖、1-吡喃环和4-吡喃环初始键断裂的位置分别集中在O′4-O,C5-O5和C1-O5,C′5-O′5处。纤维二糖继续分解生成了乙醇醛(CH2O H C H O)、甲酸(C H2O2)、C O2、自由基(C H O2)、1,2-二羟基乙烯(CHOH=CHOH)、H2O以及其他小分子碎片。其中乙醇醛主要是由两个吡喃环上第5个位置上的C和O原子从环上脱落形成的。甲酸和CO2多是由O′1-O′5从4-吡喃环上断裂形成。自由基CHO2由甲酸脱氢生成,也会由C1-O5从1-吡喃环上脱落生成。1,2-二羟基乙烯主要是由4-吡喃环上的两个C原子同时脱落生成。H2O主要由不同分子上的-OH和-H脱落后结合形成。裂解小分子产物可作为新的微观特征量,在变压器过热故障诊断中具有潜在应用价值。Reactive molecular dynamics was introduced to simulate and study the cellobiose pyrolysis mechanism at the atomic level using reactive force field（Reax FF）. In the pyrolysis process, the first breaking positions of the cellobiose, 1-pyran ring and 4-pyran ring gather on the O′4-O, C5-O5 and C1-O5, O′5-O′5; the cellobiose continues to fracture and generates glycolal（CH2OHCHO）, formic acid（CH2O2）, CO2, CHO2, 1,2-dihydroxy ethylene（CHOH=CHOH）, water and so on. Glycolal usually comes from the fifth C and O atoms of the pyran ring, formic acid and CO2 are mostly produced by the O′1-O′5 breaking from the 4-pyran ring, the radical CHO2 is generated by formic acid losing H atom, and also via the C1-O5 dropping off from the 1- pyran ring, while the 1,2-dihydroxy ethylene comes from two C atoms from the 4-pyran ring, and H2 O mainly by the reaction between-OH and-H falling out from different molecules. The derived small molecular products by pyrolysis may be potentially used as micro-features in diagnosing thermal faults of the power transformers.

关 键 词：绝缘纸 高温裂解 分子反应动力学 微观机制 纤维二糖 Reax FF 

分 类 号：TM215[一般工业技术—材料科学与工程]