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Article(id=1193230838079914228, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1193230615618220608, articleNumber=null, orderNo=null, doi=10.16790/j.cnki.1009-9239.im.2025.02.007, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=research-article, receivedDate=1715356800000, receivedDateStr=2024-05-11, revisedDate=1718121600000, revisedDateStr=2024-06-12, acceptedDate=null, acceptedDateStr=null, onlineDate=1762418000955, onlineDateStr=2025-11-06, pubDate=1739980800000, pubDateStr=2025-02-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1762418000955, onlineIssueDateStr=2025-11-06, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1762418000955, creator=13701087609, updateTime=1762418000955, updator=13701087609, issue=Issue{id=1193230615618220608, tenantId=1146029695717560320, journalId=1149653034449285133, year='2025', volume='58', issue='2', pageStart='1', pageEnd='138', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1762417947916, creator=13701087609, updateTime=1762418457365, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1193232752444145866, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1193230615618220608, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1193232752444145867, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1193230615618220608, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=46, endPage=54, ext={EN=ArticleExt(id=1193230838298018037, articleId=1193230838079914228, tenantId=1146029695717560320, journalId=1149653034449285133, language=EN, title=Influence mechanism of O2 and temperature on thermal decomposition of C4F7N/CO2 gas mixture, columnId=1193230616230588994, journalTitle=Insulating Materials, columnName=Special Issue on Eco-friendly Insulating Gas, runingTitle=null, highlight=

C4F7N/CO2/O2 gas mixture is one of the promising environmentally friendly gas insulation medium to replace SF6 currently. At present, there is relatively little research on the influence mechanism of the additional buffer gas O2 and its content variation on the decomposition characteristics of C4F7N/CO2/O2. In this paper, on the basis of reactive molecular dynamics (ReaxFF-MD) method, a reaction system model of C4F7N/CO2/O2 gas mixture was constructed to simulate the thermal decomposition process of C4F7N gas mixture at different O2 content and temperature, and the main reaction pathways, product composition and generation rate were analyzed. The results show that the C4F7N/CO2/O2 gas mixture mainly generates CF3, CF2, CF, F, C2F5, and CN after thermal decomposition, among them, the generation amount of CF2 and CF is the highest, followed by CF3 and F. Although the addition of O2 to C4F7N/CO2 gas mixture will decrease the initial decomposition time of C4F7N, it can effectively reduce the decomposition amount of C4F7N and the generation amount of most particles. Especially when the volume fraction of O2 is 6%, the decomposition amount of C4F7N is the least. When the volume fraction of O2 is 0%-4%, the reaction rate of the main decomposition reaction in the reaction system decreases, while the reaction rate increases when the volume fraction of O2 is greater than 8%. When the simulation temperature is higher than 2 600 K, the initial decomposition time of C4F7N is significantly shortened and the generation rate of decomposed particles is accelerated. The research conclusions provide a theoretical basis for the application ratio optimization of C4F7N/CO2/O2 and the operation maintenance and diagnosis of its equipment.

, articleAbstract=

C4F7N/CO2/O2 gas mixture is one of the promising environmentally friendly gas insulation medium to replace SF6 currently. At present, there is relatively little research on the influence mechanism of the additional buffer gas O2 and its content variation on the decomposition characteristics of C4F7N/CO2/O2. In this paper, on the basis of reactive molecular dynamics (ReaxFF-MD) method, a reaction system model of C4F7N/CO2/O2 gas mixture was constructed to simulate the thermal decomposition process of C4F7N gas mixture at different O2 content and temperature, and the main reaction pathways, product composition and generation rate were analyzed. The results show that the C4F7N/CO2/O2 gas mixture mainly generates CF3, CF2, CF, F, C2F5, and CN after thermal decomposition, among them, the generation amount of CF2 and CF is the highest, followed by CF3 and F. Although the addition of O2 to C4F7N/CO2 gas mixture will decrease the initial decomposition time of C4F7N, it can effectively reduce the decomposition amount of C4F7N and the generation amount of most particles. Especially when the volume fraction of O2 is 6%, the decomposition amount of C4F7N is the least. When the volume fraction of O2 is 0%-4%, the reaction rate of the main decomposition reaction in the reaction system decreases, while the reaction rate increases when the volume fraction of O2 is greater than 8%. When the simulation temperature is higher than 2 600 K, the initial decomposition time of C4F7N is significantly shortened and the generation rate of decomposed particles is accelerated. The research conclusions provide a theoretical basis for the application ratio optimization of C4F7N/CO2/O2 and the operation maintenance and diagnosis of its equipment.

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C4F7N/CO2/O2混合气体是目前具有潜力的可替代SF6的环保型气体绝缘介质之一。目前针对外加缓冲气体O2及其含量变化对C4F7N/CO2/O2分解特性的影响机理研究较少。本文基于反应分子动力学（ReaxFF-MD）方法，通过构建C4F7N/CO2/O2混合气体反应体系模型，开展了不同O2含量和温度下C4F7N/CO2/O2混合气体的热分解过程模拟，分析了其主要反应路径、产物组成及生成速率等。结果表明：C4F7N/CO2/O2混合气体热分解主要生成CF3、CF2、CF、F、CN和C2F5等粒子，其中CF2和CN的生成量最高，其次是CF3和F。尽管C4F7N/CO2混合气体中加入O2会使C4F7N的初始分解时间缩短，但是可以有效减少C4F7N的分解量和大部分粒子的生成量，尤其在O2体积分数为6%时C4F7N分解量最少。当O2体积分数为0%～4%时，反应体系中主要分解反应的反应速率减小，而当O2体积分数大于8%时，反应速率增大。当模拟温度高于2 600 K时，C4F7N的初始分解时间显著缩短，分解粒子的生成速率加快。研究结论为C4F7N/CO2/O2的应用配比优化及其设备运维诊断提供了理论基础。

, articleAbstract=

C4F7N/CO2/O2混合气体是目前具有潜力的可替代SF6的环保型气体绝缘介质之一。目前针对外加缓冲气体O2及其含量变化对C4F7N/CO2/O2分解特性的影响机理研究较少。本文基于反应分子动力学（ReaxFF-MD）方法，通过构建C4F7N/CO2/O2混合气体反应体系模型，开展了不同O2含量和温度下C4F7N/CO2/O2混合气体的热分解过程模拟，分析了其主要反应路径、产物组成及生成速率等。结果表明：C4F7N/CO2/O2混合气体热分解主要生成CF3、CF2、CF、F、CN和C2F5等粒子，其中CF2和CN的生成量最高，其次是CF3和F。尽管C4F7N/CO2混合气体中加入O2会使C4F7N的初始分解时间缩短，但是可以有效减少C4F7N的分解量和大部分粒子的生成量，尤其在O2体积分数为6%时C4F7N分解量最少。当O2体积分数为0%～4%时，反应体系中主要分解反应的反应速率减小，而当O2体积分数大于8%时，反应速率增大。当模拟温度高于2 600 K时，C4F7N的初始分解时间显著缩短，分解粒子的生成速率加快。研究结论为C4F7N/CO2/O2的应用配比优化及其设备运维诊断提供了理论基础。

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张晓星（1972-），男（汉族），湖北潜江人，教授，主要从事高压电气绝缘设备的在线监测和故障诊断、环保型气体绝缘介质和新型纳米传感器的研究工作。
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叶凡超（1993-），男（汉族），湖北洪湖人，讲师，博士，主要从事电气设备在线监测与故障诊断、环保型绝缘气体的研究工作。

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叶凡超（1993-），男（汉族），湖北洪湖人，讲师，博士，主要从事电气设备在线监测与故障诊断、环保型绝缘气体的研究工作。

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叶凡超（1993-），男（汉族），湖北洪湖人，讲师，博士，主要从事电气设备在线监测与故障诊断、环保型绝缘气体的研究工作。

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O2和温度对C4F7N/CO2混合气体热分解影响机理研究
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叶凡超 1 , 湛奡 1 , 田双双 1 , 李祎 2 , 肖淞 2 , 张晓星 1
绝缘材料 | 环保绝缘气体专题 2025,58(2): 46-54
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绝缘材料 | 环保绝缘气体专题 2025, 58(2): 46-54
O2和温度对C4F7N/CO2混合气体热分解影响机理研究
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叶凡超1, 湛奡1, 田双双1, 李祎2, 肖淞2, 张晓星1
作者信息
  • 1湖北工业大学 新能源及电网装备安全监测湖北省工程研究中心，湖北 武汉 430068
  • 2武汉大学 电气与自动化学院，湖北 武汉 430072

    • 叶凡超（1993-），男（汉族），湖北洪湖人，讲师，博士，主要从事电气设备在线监测与故障诊断、环保型绝缘气体的研究工作。

通讯作者:

张晓星（1972-），男（汉族），湖北潜江人，教授，主要从事高压电气绝缘设备的在线监测和故障诊断、环保型气体绝缘介质和新型纳米传感器的研究工作。
Influence mechanism of O2 and temperature on thermal decomposition of C4F7N/CO2 gas mixture
Fanchao YE1, Ao ZHAN1, Shuangshuang TIAN1, Yi LI2, Song XIAO2, Xiaoxing ZHANG1
Affiliations
  • 1Hubei Engineering Research Center for Safety Monitoring of New Energy and Power Grid Equipment,Hubei University of Technology, Wuhan 430068, China
  • 2School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, China
出版时间: 2025-02-20 doi: 10.16790/j.cnki.1009-9239.im.2025.02.007
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摘要
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C4F7N/CO2/O2混合气体是目前具有潜力的可替代SF6的环保型气体绝缘介质之一。目前针对外加缓冲气体O2及其含量变化对C4F7N/CO2/O2分解特性的影响机理研究较少。本文基于反应分子动力学（ReaxFF-MD）方法，通过构建C4F7N/CO2/O2混合气体反应体系模型，开展了不同O2含量和温度下C4F7N/CO2/O2混合气体的热分解过程模拟，分析了其主要反应路径、产物组成及生成速率等。结果表明：C4F7N/CO2/O2混合气体热分解主要生成CF3、CF2、CF、F、CN和C2F5等粒子，其中CF2和CN的生成量最高，其次是CF3和F。尽管C4F7N/CO2混合气体中加入O2会使C4F7N的初始分解时间缩短，但是可以有效减少C4F7N的分解量和大部分粒子的生成量，尤其在O2体积分数为6%时C4F7N分解量最少。当O2体积分数为0%～4%时，反应体系中主要分解反应的反应速率减小，而当O2体积分数大于8%时，反应速率增大。当模拟温度高于2 600 K时，C4F7N的初始分解时间显著缩短，分解粒子的生成速率加快。研究结论为C4F7N/CO2/O2的应用配比优化及其设备运维诊断提供了理论基础。

C4F7N/CO2/O2混合气体  /  反应分子动力学  /  热分解机理  /  混合气体配比

C4F7N/CO2/O2 gas mixture is one of the promising environmentally friendly gas insulation medium to replace SF6 currently. At present, there is relatively little research on the influence mechanism of the additional buffer gas O2 and its content variation on the decomposition characteristics of C4F7N/CO2/O2. In this paper, on the basis of reactive molecular dynamics (ReaxFF-MD) method, a reaction system model of C4F7N/CO2/O2 gas mixture was constructed to simulate the thermal decomposition process of C4F7N gas mixture at different O2 content and temperature, and the main reaction pathways, product composition and generation rate were analyzed. The results show that the C4F7N/CO2/O2 gas mixture mainly generates CF3, CF2, CF, F, C2F5, and CN after thermal decomposition, among them, the generation amount of CF2 and CF is the highest, followed by CF3 and F. Although the addition of O2 to C4F7N/CO2 gas mixture will decrease the initial decomposition time of C4F7N, it can effectively reduce the decomposition amount of C4F7N and the generation amount of most particles. Especially when the volume fraction of O2 is 6%, the decomposition amount of C4F7N is the least. When the volume fraction of O2 is 0%-4%, the reaction rate of the main decomposition reaction in the reaction system decreases, while the reaction rate increases when the volume fraction of O2 is greater than 8%. When the simulation temperature is higher than 2 600 K, the initial decomposition time of C4F7N is significantly shortened and the generation rate of decomposed particles is accelerated. The research conclusions provide a theoretical basis for the application ratio optimization of C4F7N/CO2/O2 and the operation maintenance and diagnosis of its equipment.

C4F7N/CO2/O2 gas mixture  /  reaction molecular dynamics  /  thermal decomposition mechanism  /  gas mixture ratios
叶凡超, 湛奡, 田双双, 李祎, 肖淞, 张晓星. O2和温度对C4F7N/CO2混合气体热分解影响机理研究. 绝缘材料, 2025 , 58 (2) : 46 -54 . DOI: 10.16790/j.cnki.1009-9239.im.2025.02.007
Fanchao YE, Ao ZHAN, Shuangshuang TIAN, Yi LI, Song XIAO, Xiaoxing ZHANG. Influence mechanism of O2 and temperature on thermal decomposition of C4F7N/CO2 gas mixture[J]. Insulating Materials, 2025 , 58 (2) : 46 -54 . DOI: 10.16790/j.cnki.1009-9239.im.2025.02.007
正文
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0 引言
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近年来，SF6因其优异的性能被广泛应用于各类气体绝缘电气设备中[1-3]。然而，SF6的全球增温潜势（global warming potential，GWP）是CO2的23 500倍，大气寿命为3 200年，是一种温室效应极强的气体绝缘介质，《京都议定书》将SF6列为全球范围内限制使用的6种温室气体之一[4-5]。因此，急需寻找一种环保型气体绝缘介质来替代SF6。C4F7N的绝缘强度是SF6的2倍，其GWP值为2 090，臭氧消耗潜势（ODP）为零，由C4F7N与CO2和O2组成的三元混合气体因其优异的性能被认为是具有应用潜力的环保绝缘气体之一[6-9]。
目前关于C4F7N/CO2/O2混合气体绝缘、灭弧和分解特性的试验研究取得了一些成果。文献[8]对填充C4F7N/CO2/O2混合气体的40.5 kV瓷柱式断路器开展短路电流开断试验，发现提高O2含量可以将混合气体的开断性能提高10%。文献[10-15]在不同O2含量、气压和电场形式下对C4F7N/CO2/O2混合气体的绝缘性能开展实验研究，分析了不同因素对混合气体击穿电压和局部放电起始电压（partial discharge inception voltage，PDIV）的影响规律，发现一定含量O2的加入可以有效提升C4F7N/CO2混合气体的绝缘性能。文献[15]对悬浮放电下C4F7N/CO2/O2混合气体的分解特性进行了研究，发现体积分数为4%的O2对C4F7N分解的抑制效果最为明显。文献[10]对C4F7N/CO2/O2混合气体的局部过热分解特性进行试验研究，发现在C4F7N/CO2混合气体中加入体积分数为2%的O2后，其分解产物中除了C3F6外其余产物体积分数均有不同程度的下降。文献[16]也针对C4F7N/CO2/O2混合气体在局部放电作用下的气体和固体副产物生成特性进行研究，发现加入体积分数为2%～4%的O2可显著抑制大部分副产物的生成。
上述宏观试验研究表明，一定含量O2的加入可以有效提升C4F7N/CO2混合气体的绝缘性能、灭弧性能和化学稳定性。O2对C4F7N/CO2/O2分解特性的影响本质上是由于O2含量变化及其他影响因素作用下C4F7N/CO2/O2发生分解的微观化学过程存在较大差异，而试验研究无法揭示其微观化学反应过程。文献[17]通过计算不同反应路径的热动力学参数，从微观角度揭示了O原子对C4F7N分解过程的影响机理，对于由复杂结构分子构成的较大反应体系，适合采用分子动力学方法来计算其化学反应过程。文献[18-19]基于反应分子动力学（reactive force-field molecular dynamics，ReaxFF-MD）和量子化学相结合的方法研究了C4F7N/CO2混合气体分解粒子的分布规律，但是并未考虑O2作为缓冲气体加入后对整个反应体系分解过程的影响。
本研究通过构建C4F7N/CO2/O2混合气体热分解模型开展ReaxFF-MD模拟，获取不同O2含量和温度下混合气体热分解粒子的组成、分布及生成速率规律；基于密度泛函理论和过渡态理论计算获取O2参与反应条件下C4F7N/CO2/O2混合气体分解过程的热力学参数，进一步揭示缓冲气体O2参与反应条件下C4F7N的分解机理及产物的生成机理。
1 模拟方法及体系构建
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1.1 反应分子动力学方法
通过反应力场可在键级（BO）的基础上将反应体系中原子间的相互作用表示为键级的函数，即将分子内部各部分相互作用能量用键级的形式来表达。体系的能量表达式如（1）所示[20]。
Esystem=Ebond+Eover+Eangle+Etorsion           +Evdwaals+Ecoulomb+Especific
式（1）中：Esystem为系统总能量；Ebond为原子间的键能项；Eangle和Etorsion分别表示三键修正能量项和四体能量作用项；Eover为过配位能量校正项；Evdwaals和Ecoulomb分别为范德华作用项和库伦作用项，可以描述相互作用中的静电力作用和色散作用，为非键作用项；Especific通常用于描述特定系统的能量项。
1.2 反应体系模型的构建
本文构建了1个尺寸为260 Å×260 Å×260 Å的立方体周期性反应体系，整个反应体系包含500个分子，内部含有75个C4F7N分子（体积分数为15%），通过改变O2含量（体积分数为0%、2%、4%、6%、8%、10%，对应的粒子数分别为0、10、20、30、40、50）和模拟温度（2 000、2 200、2 400、2 600、2 800、3 000 K）开展C4F7N/CO2/O2混合气体在不同O2含量和温度下的ReaxFF-MD模拟。
首先，基于微正则（NVE）系综（原子数目、反应体系大小和能量为定值）在20 K温度下对体系进行10 ps的几何优化（密闭系统，与外界没有热量交换），建立更为合理的反应初始结构；随后，基于正则（NVT）系综（原子数目、反应体系大小和温度为定值）在1 000 K温度下对体系开展10 ps的平衡计算；最后，在不同O2含量（体积分数为0%～10%）和2 000～3 000 K温度区间内开展C4F7N/CO2/O2混合气体体系的ReaxFF-MD模拟，模拟总时长为500 ps，采样步长为0.25 fs。模拟采用NVT系综，控温程序选择Berendsen控温。本研究所有的ReaxFF-MD模拟都在基于跨尺度计算化学平台AMS（amsterdam modeling suite）中的Reax-FF模块进行，力场文件在J E MUELLER等开发的NiCH.ff基础上结合C4F7N分子的性质使用蒙特卡洛方法进行优化[21]。
2 仿真结果
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2.1 O2含量对C4F7N/CO2/O2热分解粒子演化特性的影响机理
本文选取的模拟温度为2 000～3 000 K，为了使模拟体系内的化学反应充分进行，选取中间段的温度2 600 K开展不同O2含量对C4F7N/CO2/O2热分解粒子影响的动力学分析。图1为2 600 K模拟温度下不同O2含量的C4F7N/CO2/O2反应体系中C4F7N粒子数随模拟时间的变化情况。在反应过程中，实际的模拟温度与设定温度之间会存在一定波动，且模拟参数设置中的采样时间间隔较短，从而导致C4F7N的分解曲线和分解粒子的生成曲线存在波动现象，但是这种波动现象对粒子分布规律的定性分析不会产生较大影响。
从图1可以看出，随着模拟时间的增加，不同O2含量下C4F7N的分解量逐渐增加，反应体系中C4F7N的粒子数减少。当模拟时间大于250 ps时，C4F7N的分解速率（粒子数随时间变化的曲线斜率）增大，特别是在不含O2条件下表现得更为明显。
图2为反应结束时体系中C4F7N分解量随O2含量的变化。从图2可以看出，O2加入后C4F7N分解量明显减少，并随O2含量的增加整体上呈下降趋势，其中6%O2条件下C4F7N的分解量最少，仅分解30个C4F7N分子，相比于O2加入前的分解43个C4F7N分子，其分解量减少了30.2%，说明一定含量O2的加入可以有效抑制C4F7N的分解。
在C4F7N/CO2体系中加入2%O2时，C4F7N在模拟时间为0.75 ps时开始分解生成CF3CF2和CF2CN，在1.1 ps时分解生成CF3和CF3CFCN，且这两个反应在模拟时间为1.1 ps时同时发生。相比于不加O2的情况，两个反应发生的时间均有所提前，可以看出O2的加入会使C4F7N的初始分解时间提前。由于C4F7N分解生成CF3CF2和CF2CN的反应涉及到过渡态，说明O2的加入使C4F7N反应初期的分解过程变得较为复杂。在15%C4F7N/85%CO2体系中，C4F7N在模拟时间为1.4 ps时开始分解生成CF3和CF3CFCN，在4.7 ps时分解生成C3F7和CN，而在5.8 ps时分解生成CF3CF2和CF2CN，这不是简单的一次解离反应，中间存在一定的过渡态，相比于在1.4 ps和4.7 ps时发生的解离反应，该反应较难发生。随着模拟时间的增加，CF3CFCN会进一步分解生成CF3、CF和CN，其中CF3会继续分解生成CF2和F，因此反应结束后CF3CFCN(C3F4N)的剩余粒子数最大值仅为3，且在O2加入后有所减少，说明O2的加入可能会加速CF3CFCN的分解，导致粒子数占主导地位的粒子分别为CF3、CF2、CF、F、CN和C2F5。
图3给出了CF3、CF2、CF、F、CN和C2F5粒子数在不同O2含量下随模拟时间的分布规律。从图3可以看出，加入体积分数为2%的O2后，模拟反应结束时混合气体中CF3、CF2、CF、F和CN粒子的生成量明显减少，且在O2体积分数为4%～10%条件下，这几种粒子的生成量均少于不加O2的情况，其中CN粒子在6%O2条件下生成量最少。因此，在C4F7N/CO2混合气体中加入一定含量的O2可以抑制大部分粒子的生成，这主要是由于O2具有强氧化性，且随着O2含量的增加，O粒子的数量也增加，更易与这些反应活性较高的粒子结合，导致其生成数量减少。
在O2体积分数为2%～10%时，CF3粒子的生成量随O2含量的变化增幅不明显；在不加入O2的条件下，CF3粒子的生成量远大于加入O2的情况，且在模拟时间大于300 ps时其生成速率迅速增大，说明混合气体中没有O2加入时，模拟时间对CF3粒子的生成速率会产生较大影响。F粒子的生成量也呈现类似于CF3粒子的变化趋势。对于CF2、CF和CN，O2含量的变化对其生成量的影响并不规律，但生成量均随模拟时间的增加而稳定增加。当模拟时间大于300 ps时，C2F5粒子的生成量在O2加入后有所增加，C2F5主要来自于C4F7N分解生成，说明O2的加入会促成该反应的发生。而且C2F5粒子的稳定性高于其他粒子，不容易与O2及O结合生成其他产物。根据C4F7N分子的结构特点，构建了考虑O粒子参与反应条件下C4F7N的主要分解路径以及部分产物的生成路径（如图4所示），用以揭示O2参与反应条件下C4F7N/CO2混合气体的反应机理。
作为动力学分析中重要的物理量，速率常数k直接反映了反应速率的快慢，是研究反应机理的主要依据。为了进一步探究O2含量对体系反应速率的影响情况，通过AMS软件中Advanced Work Flow模块的化学反应分析算法ChemTraYzer2对上文中给出的6种主要生成粒子所涉及的部分反应路径的速率常数k进行计算，结果如图5所示。从图5可以看出，反应路径(a)、(b)、(c)的反应速率在反应体系中O2体积分数为0%～4%时呈减小趋势；当O2体积分数大于6%时，反应速率开始增大；当O2体积分数为10%时，反应路径(c)的反应速率相比于其他情况下有大幅变化。路径(d)的反应速率在反应体系中O2体积分数为0%～8%时减小，并在O2体积分数为10%时增大。总体而言，0%～4% O2的加入会减小大部分分解反应的反应速率，但是当O2体积分数大于8%时，这些反应会加速进行。
C4F7N/CO2/O2混合气体热分解过程的ReaxFF-MD模拟结果表明，尽管C4F7N/CO2混合气体中加入O2会使C4F7N的初始分解时间缩短，但是可以有效减少C4F7N的分解量和大部分粒子的生成量，尤其在O2体积分数为6%时，C4F7N的分解量最少。另外，0%～4% O2的加入会降低反应体系中主要分解反应的反应速率，但是当O2体积分数大于8%时，这些反应会加速进行。
2.2 温度对C4F7N/CO2/O2热分解粒子演化特性的影响机理
基于O2对C4F7N/CO2/O2混合气体热分解粒子影响的动力学分析结果，当O2体积分数为6%时，C4F7N的分解量最少且主要分解粒子的生成量较少，因此选取含6%O2的C4F7N/CO2/O2混合气体开展不同温度下的热分解过程动力学模拟。
图6为不同温度下反应体系中C4F7N粒子数随模拟时间的变化。从图6可以看出，随着模拟温度的升高，C4F7N的分解速率明显加快。图7为反应结束时体系中C4F7N分解量随模拟温度的变化。从图7可以看出，随着模拟温度的升高，C4F7N分解量逐渐增加，模拟温度在2 200～2 400 K时C4F7N的分解速率较快，在2 400～2 600 K时分解速率变化不大，高于2 600 K时分解速率继续加快，说明当模拟温度升高到一定区间时，C4F7N的分解量会达到饱和，需要继续升高温度才能促进C4F7N的分解。当模拟温度高于2 600 K时，C4F7N的初始分解时间显著缩短，分解粒子的生成速率加快。
通过对仿真后得到的各种粒子进行统计分析，发现生成的主要粒子有CF3、CF2、CF、F、CN和C2F5等。图8为CF3、CF2、CF、F、CN和C2F5在不同模拟温度下的分布规律。从图8可以看出，在不同模拟温度下，CF2和CN两种粒子的生成量最高，其次是CF3和F。3 000 K模拟温度下CF3粒子的生成量和生成速率远大于其他温度，这是因为CF3粒子一方面来自于C4F7N、CF3CFCN和C2F5粒子的直接解离反应，另一方面来自于CF2和F粒子的重组，模拟温度达到3 000 K时，反应体系能量增加，这些解离和重组反应加剧。CF2在2 000 K和2 200 K模拟温度下生成速率较慢，模拟时间大于450 ps时其生成速率才明显增大，温度高于2 200 K时其生成速率明显增大。CF和F粒子生成量随温度的变化趋势相同，两者均在模拟温度大于2 600 K时开始迅速增加。
3 结论
收起
本文对构建的C4F7N/CO2/O2混合气体热分解模型开展ReaxFF-MD模拟，获取了不同O2含量和温度下混合气体热分解粒子的组成、分布及生成速率规律，揭示了C4F7N/CO2/O2混合气体的热分解机理和O2、温度对混合气体热分解过程的影响机制，主要得到以下结论：
（1）C4F7N/CO2/O2混合气体热分解主要生成CF3、CF2、CF、F、CN和C2F5等粒子，其中CF2和CN两种粒子的生成量最高，其次是CF3和F。
（2）尽管C4F7N/CO2混合气体中加入O2会使C4F7N的初始分解时间缩短，但是可以有效减少C4F7N的分解量和大部分粒子的生成量，尤其在O2体积分数为6%时，C4F7N的分解量最少。0%～4% O2的加入会减小反应体系中主要分解反应的反应速率，但O2含量大于8%时反应速率则增大。
（3）模拟温度大于2 600 K时，C4F7N的初始分解时间显著缩短，分解粒子的生成速度加快。
基金
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  • 国家自然科学基金资助项目(52407170)
  • 湖北省自然科学基金资助项目(2024AFB306)
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2025年第58卷第2期
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doi: 10.16790/j.cnki.1009-9239.im.2025.02.007
  • 接收时间：2024-05-11
  • 首发时间：2025-11-06
  • 出版时间：2025-02-20
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  • 收稿日期：2024-05-11
  • 修回日期：2024-06-12
基金
国家自然科学基金资助项目(52407170)
湖北省自然科学基金资助项目(2024AFB306)
作者信息
    1湖北工业大学 新能源及电网装备安全监测湖北省工程研究中心，湖北 武汉 430068
    2武汉大学 电气与自动化学院，湖北 武汉 430072

通讯作者:

张晓星（1972-），男（汉族），湖北潜江人，教授，主要从事高压电气绝缘设备的在线监测和故障诊断、环保型气体绝缘介质和新型纳米传感器的研究工作。
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