SF_6局部过热分解的Reax FF力场构建及优化
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摘要
局部过热性故障会导致SF_6等绝缘材料逐步劣化,如果缺乏有效的监测手段,它就像绝缘肿瘤一样威胁着SF_6气体绝缘装备及电网的安全运行。为了研究SF_6气体绝缘介质在局部过热性故障作用下发生分解的物理化学过程,构建出一种可以描述SF_6成键的Reax FF力场。采用对SF_6、SF_5、SF_4分子体系进行密度泛函理论(Density Functional Theory,DFT)计算的方法,利用各分子在不同振动模式下的势能面扫描数据创建训练集,并结合蒙特卡洛方法对该力场进行优化。经产物结构、能量平衡模拟和反应活化能验证,结果表明:该力场可以准确地描述SF_6、SF_5、SF_4、SF_3、SF_2的成键机制。在此基础上,进行了SF_6过热分解的分子动力学仿真研究,初步得到SF_6在过热状态下发生分解的基元反应过程,并构建反应网络,为下一步系统研究SF_6在局部过热性故障作用下的分解机制奠定了基础。
The partial over-thermal fault of SF_6 insulated equipment can lead to the decomposition of SF_(6 )and if once occurs,it will threaten the safe operation of equipment and power grid like insulating tumors.In order to study the physicochemical process of decomposition of SF_6 under the action of partial over-thermal fault,this paper supplemented and optimized a Reax FF force field based on the original force field,which can describe SF_6 bond formation.Using the DFT calculating method of SF_6,SF_(5 )and SF_4,the training set was created by scanning the potential energy surfaces of SF_6,SF_5,SF_4 in different vibration modes,and the force field was fitted and optimized by Monte Carlo method.The product structure,energy balance simulation and the activation energy were verified,and the result showed that the force field can accurately describe the bonding mechanism of SF_6,SF_5,SF_4,SF_3 and SF_2.On the basis of the new force field,the molecular dynamics simulation of SF_6 decomposition under superheat states was carried out,the elementary reaction process of SF_6decomposition was preliminarily obtained,and the reaction network was constructed to study the decomposition of SF_6.It lays the foundation for the next step to study the decomposition mechanism of SF_6 under the partial over-thermal fault.
The partial over-thermal fault of SF_6 insulated equipment can lead to the decomposition of SF_(6 )and if once occurs,it will threaten the safe operation of equipment and power grid like insulating tumors.In order to study the physicochemical process of decomposition of SF_6 under the action of partial over-thermal fault,this paper supplemented and optimized a Reax FF force field based on the original force field,which can describe SF_6 bond formation.Using the DFT calculating method of SF_6,SF_(5 )and SF_4,the training set was created by scanning the potential energy surfaces of SF_6,SF_5,SF_4 in different vibration modes,and the force field was fitted and optimized by Monte Carlo method.The product structure,energy balance simulation and the activation energy were verified,and the result showed that the force field can accurately describe the bonding mechanism of SF_6,SF_5,SF_4,SF_3 and SF_2.On the basis of the new force field,the molecular dynamics simulation of SF_6 decomposition under superheat states was carried out,the elementary reaction process of SF_6decomposition was preliminarily obtained,and the reaction network was constructed to study the decomposition of SF_6.It lays the foundation for the next step to study the decomposition mechanism of SF_6 under the partial over-thermal fault.
引文
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[15]Wang X,Gao Q,Fu Y,et al.Dominant particles and reactions in a two-temperature chemical kinetic model of a decaying SF6 arc[J].Journal of Physics D-Applied Physics,2016,49(10):105502.
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[17]陈俊.基于气体分析的SF6电气设备潜伏性缺陷诊断技术研究及应用[D].武汉:武汉大学,2014.Chen Jun.Study on the gas insulated substation partial discharge diagnosis based on target decomposition gases and its application[D].Wuhan:Wuhan University,2014(in Chinese).
[18]刘连池.ReaxFF反应力场的开发及其在材料科学中的若干应用[D].上海:上海交通大学,2012.Liu Lianchi.Development of Reax FF reactive force field and several applications in materials science[D].Shanghai:Shanghai Jiaotong University,2012(in Chinese).
[19]郑默.基于GPU的煤热解化学反应分子动力学(ReaxFFMD)模拟[D].北京:中国科学院研究生院(过程工程研究所),2015.Zheng Mo.Coal pyrolysis simulation by GPU-based reactive field molecular dynamics(ReaxFF MD)[D].Beijing:Insitity of Process Engineering,University of Chinese Academy of Sciences,2015(in Chinese).
[20]Qi T,Jr C W B,Lawson J W,et al.Comparison of ReaxFF,DFTB,and DFT for phenolic pyrolysis.1.Molecular dynamics simulations[J].Journal of Physical Chemistry A,2013,117(44):11115-11125.
[21]Jr C W B,Qi T,Reed E J,et al.Comparison of ReaxFF,DFTB,and DFT for phenolic pyrolysis.2.Elementary reaction paths[J].Journal of Physical Chemistry A,2013,117(44):11126-11135.
[22]Mueller J E,van Duin A C T,Goddard W A.Application of the ReaxFF reactive force field to reactive dynamics of hydrocarbon chemisorption and decomposition[J].Journal of Physical Chemistry C,2010,I 14(12):5675-5685.
[23]Zheng M,Li X,Liu J,et al.Pyrolysis of Liulin coal Simulated by GPU-Based Reax FF MD with cheminforrnatics analysis[J].Energy&Fuels,2014,28(1):522-534.
[24]Li X,Zheng M,Liu J,et al.Revealing chemical reactions of coal pyrolysis with GPU-Enabled Reax FF molecular dynamics and cheminformatics analysis[J].Molecular Simulation,2015,41(1-3).
[25]Liu J,Li X,Guo L,et al.Reaction analysis and visualization of ReaxFF molecular dynamics simulations[J].Journal of Molecular Graphics and Modelling,2014,53:13-22.
[26]方再根.计算机模拟和蒙特卡洛方法[M].北京:北京工业学院出版社,1988,68-69.Fang Zaigen.Computer simulation and Monte Carlo method[M].Beijing:Beijing University of Technology Press,1988,68-69(in Chinese).
[27]David E,Woon Thom H,Dunning Jr,et al.Theory of hypervalency:Recoupled pair bonding in SFn(n=1-6)[J].The Journal of Physical Chemistry A,2009,113:7915-7926.
[28]汲胜昌,钟理鹏,刘凯,等.SF6放电分解组分分析及其应用的研究现状与发展[J].中国电机工程学报,2015,35(9):2318-2332.Ji Shengchang,Zhong Lipeng,Liu Kai,et al.Research status and development of SF6 decomposition components analysis under discharge and its application[J].Proceedings of the CSEE,2015,35(9):2318-2332(in Chinese).
[2]Istad M,Runde M.Thirty-six years of service experience with a national population of gas-insulated substations[J].IEEE Transactions on Power Delivery,2010,25(4):2448-2454.
[3]Zeng Fuping,Tang Ju,Fan Qingtao,et al.Decomposition characteristics of SF6 under thermal fault for temperatures below 400℃[J].IEEE Transactions on Dielectrics and Electrical Insulation,2014,21(3):995-1004.
[4]唐炬,黄秀娟,谢颜斌,等.SF6气体过热性分解模拟实验装置的研制[J].高电压技术,2014,40(11):3388-3395.Tang Ju,Huang Xiujuan,Xie Yanbin,et al.Design and establishment of experimental simulation system concerning SF6 thermal decomposition[J].High Voltage Engineering,2014,41(11):3538-3545(in Chinese).
[5]唐炬,黄秀娟,曾福平,等.微量O2对SF6过热分解组分形成过程的影响分析[J].中国电机工程学报,2015,35(10):2617-2624.Tang Ju,Huang Xiujuan,Zeng Fuping,et al.Influence and correction of trace O2 on SF6 decomposition characteristic under partial over-thermal fault[J].Proceedings of the CSEE,2015,35(10):2617-2624(in Chinese).
[6]唐炬,黄秀娟,曾福平,等.微H2O对过热故障下SF6分解特性的影响及校正[J].中国电机工程学报,2015,35(9):2342-2350.Tang Ju,Zeng Fuping,Sun Huijuan,et al.Influence and correction of trace H2O on SF6 decomposition characteristic under partial over-thermal fault[J].Proceedings of the CSEE,2015,35(9):2342-2350(in Chinese).
[7]唐炬,赵天成,姚强,等.气压对SF6局部过热分解的影响特性[J].高电压技术,2018,44(5):1520-1527.Tang Ju,Zhao Tiancheng,Yao Qiang,et al.Influence characteristics of pressure on the partial over-thermal decomposition of SF6[J].High Voltage Engineering,2018,44(5):1520-1527(in Chinese).
[8]唐炬,王立强,张潮海,等.吸附剂对局部过热性故障下SF6分解特征组分的吸附特性[J].高电压技术,2018,44(5):1520-1527.Tang Ju,Wang Liqiang,Zhang Chaohai,et al.Adsorption regularity of adsorbents on SF6 decomposition characteristics components under partial overthermal fault[J].High Voltage Engineering,2014,41(11):3538-3545(in Chinese).
[9]唐炬,潘建宇,姚强,等.SF6在故障温度为300~400℃时的分解特性研究[J].中国电机工程学报,2013,33(31):202-210.Tang Ju,Pan Jianyu,Yao Qiang,et al.Decomposition characteristic study of sf6 with fault temperature between300~400℃[J].Proceedings of the CSEE,2013,33(31):202-210(in Chinese).
[10]中国南网开关设备专业工作总结[DB/OL].https://max.book118.com/html/2017/0504/104320011.shtm,2015.
[11]Hu C.Application research of intelligent monitoring technology on thermal fault hidden dangers in transformer substation[D].Beijing:North China Electric Power University,2004.
[12]Tang Ju,Zeng Fuping,Zhang Xiaoxing,et al.Relationship between decomposition gas ratios and partial discharge energy in GIS,and the influence of residual water and oxygen[J].IEEE Transactions on Dielectrics and Electrical Insulation,2014,21(3):1226-1234.
[13]Zeng Fuping,Tang Ju,Zhang Xiaoxing,et al.SF6 partial overthermal decomposition characteristics of thermal fault in organic insulating materials[C]//9th Conference of the French-Society-of-Electrostatics,Toulouse,France,2014.
[14]Zeng Fuping,Tang Ju,Zhang Xiaoxing,et al.Reconstructing and extracting information on SF6decomposition characteristic components induced by partial overthermal fault in GIE[J].IEEE Transactions on Dielectrics and Electrical Insulation,2016,23(2):183-193.
[15]Wang X,Gao Q,Fu Y,et al.Dominant particles and reactions in a two-temperature chemical kinetic model of a decaying SF6 arc[J].Journal of Physics D-Applied Physics,2016,49(10):105502.
[16]付钰伟.高压开关设备中SF6放电分解机理及特征分解产物演化规律研究[D].西安:西安交通大学,2017.Fu Yuwei.Investigation of SF6 decomposition mechanism under discharge and the evolution regulation of its characteristic decomposition products in high voltage switchgear[D].Xi’an:Xi’an Jiaotong University,2017(in Chinese).
[17]陈俊.基于气体分析的SF6电气设备潜伏性缺陷诊断技术研究及应用[D].武汉:武汉大学,2014.Chen Jun.Study on the gas insulated substation partial discharge diagnosis based on target decomposition gases and its application[D].Wuhan:Wuhan University,2014(in Chinese).
[18]刘连池.ReaxFF反应力场的开发及其在材料科学中的若干应用[D].上海:上海交通大学,2012.Liu Lianchi.Development of Reax FF reactive force field and several applications in materials science[D].Shanghai:Shanghai Jiaotong University,2012(in Chinese).
[19]郑默.基于GPU的煤热解化学反应分子动力学(ReaxFFMD)模拟[D].北京:中国科学院研究生院(过程工程研究所),2015.Zheng Mo.Coal pyrolysis simulation by GPU-based reactive field molecular dynamics(ReaxFF MD)[D].Beijing:Insitity of Process Engineering,University of Chinese Academy of Sciences,2015(in Chinese).
[20]Qi T,Jr C W B,Lawson J W,et al.Comparison of ReaxFF,DFTB,and DFT for phenolic pyrolysis.1.Molecular dynamics simulations[J].Journal of Physical Chemistry A,2013,117(44):11115-11125.
[21]Jr C W B,Qi T,Reed E J,et al.Comparison of ReaxFF,DFTB,and DFT for phenolic pyrolysis.2.Elementary reaction paths[J].Journal of Physical Chemistry A,2013,117(44):11126-11135.
[22]Mueller J E,van Duin A C T,Goddard W A.Application of the ReaxFF reactive force field to reactive dynamics of hydrocarbon chemisorption and decomposition[J].Journal of Physical Chemistry C,2010,I 14(12):5675-5685.
[23]Zheng M,Li X,Liu J,et al.Pyrolysis of Liulin coal Simulated by GPU-Based Reax FF MD with cheminforrnatics analysis[J].Energy&Fuels,2014,28(1):522-534.
[24]Li X,Zheng M,Liu J,et al.Revealing chemical reactions of coal pyrolysis with GPU-Enabled Reax FF molecular dynamics and cheminformatics analysis[J].Molecular Simulation,2015,41(1-3).
[25]Liu J,Li X,Guo L,et al.Reaction analysis and visualization of ReaxFF molecular dynamics simulations[J].Journal of Molecular Graphics and Modelling,2014,53:13-22.
[26]方再根.计算机模拟和蒙特卡洛方法[M].北京:北京工业学院出版社,1988,68-69.Fang Zaigen.Computer simulation and Monte Carlo method[M].Beijing:Beijing University of Technology Press,1988,68-69(in Chinese).
[27]David E,Woon Thom H,Dunning Jr,et al.Theory of hypervalency:Recoupled pair bonding in SFn(n=1-6)[J].The Journal of Physical Chemistry A,2009,113:7915-7926.
[28]汲胜昌,钟理鹏,刘凯,等.SF6放电分解组分分析及其应用的研究现状与发展[J].中国电机工程学报,2015,35(9):2318-2332.Ji Shengchang,Zhong Lipeng,Liu Kai,et al.Research status and development of SF6 decomposition components analysis under discharge and its application[J].Proceedings of the CSEE,2015,35(9):2318-2332(in Chinese).