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Article(id=1203281561580970551, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1203281560800830004, articleNumber=null, orderNo=null, doi=10.16790/j.cnki.1009-9239.im.2025.05.015, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=research-article, receivedDate=1717084800000, receivedDateStr=2024-05-31, revisedDate=1730736000000, revisedDateStr=2024-11-05, acceptedDate=null, acceptedDateStr=null, onlineDate=1764814280170, onlineDateStr=2025-12-04, pubDate=1747670400000, pubDateStr=2025-05-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1764814280170, onlineIssueDateStr=2025-12-04, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1764814280170, creator=13701087609, updateTime=1764814280170, updator=13701087609, issue=Issue{id=1203281560800830004, tenantId=1146029695717560320, journalId=1149653034449285133, year='2025', volume='58', issue='5', pageStart='1', pageEnd='144', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=0, articleOrder=1, issueType=-1, specialIssue=null, createTime=1764814279985, creator=13701087609, updateTime=1764814963861, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1203284429251784784, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1203281560800830004, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1203284429251784785, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1203281560800830004, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=116, endPage=124, ext={EN=ArticleExt(id=1203281561811657274, articleId=1203281561580970551, tenantId=1146029695717560320, journalId=1149653034449285133, language=EN, title=Effect of external electric field on micro structure of silicone rubber insulation based on molecular simulation, columnId=1192878364340924664, journalTitle=Insulating Materials, columnName=Test and Analysis, runingTitle=null, highlight=

In order to reveal the influence of external electric field on the internal molecular structure characteristics of silicone rubber insulation materials at the micro level, this paper used molecular simulation and quantum chemistry methods to explore the changes in the microstructure and space charge characteristics of silicone rubber under the action of external electric field. The results show that with the increase of electric field strength, the total energy of the silicone rubber molecule system decreases, the dipole moment and polarizability increase, and the C-Si bond inside the molecule becomes longer when subjected to the stretching effect of external electric field, resulting in a decrease of the stability of silicone rubber structure and affecting its mechanical and electrical properties. Under a higher electric field strength , the energy gap of the frontier orbitals decreases, and the reactive active sites of the silicone rubber molecular chain change, it causes of trap energy levels for the electron traps and hole traps in the frontier orbitals of the molecular chain to form different degrees of trap energy level distribution, and enhances the ability of silicone rubber to capture free electrons or injected charges in insulating materials. When the electric field reaches the critical value of 12.75×103 kV/mm, the molecular structure of silicone rubber is disrupted and causes changes in the infrared spectrum.

, articleAbstract=

In order to reveal the influence of external electric field on the internal molecular structure characteristics of silicone rubber insulation materials at the micro level, this paper used molecular simulation and quantum chemistry methods to explore the changes in the microstructure and space charge characteristics of silicone rubber under the action of external electric field. The results show that with the increase of electric field strength, the total energy of the silicone rubber molecule system decreases, the dipole moment and polarizability increase, and the C-Si bond inside the molecule becomes longer when subjected to the stretching effect of external electric field, resulting in a decrease of the stability of silicone rubber structure and affecting its mechanical and electrical properties. Under a higher electric field strength , the energy gap of the frontier orbitals decreases, and the reactive active sites of the silicone rubber molecular chain change, it causes of trap energy levels for the electron traps and hole traps in the frontier orbitals of the molecular chain to form different degrees of trap energy level distribution, and enhances the ability of silicone rubber to capture free electrons or injected charges in insulating materials. When the electric field reaches the critical value of 12.75×103 kV/mm, the molecular structure of silicone rubber is disrupted and causes changes in the infrared spectrum.

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为了从微观层面上揭示外电场对硅橡胶绝缘材料内部分子结构特性的影响，本文利用分子模拟和量子化学方法探究了外加电场作用下硅橡胶的微观结构和空间电荷特性的变化。结果表明：随着电场强度的增加，硅橡胶分子的体系总能量减少、偶极矩和极化率增大，加之分子内的C-Si键在受到外电场的拉伸作用时变长，导致硅橡胶结构稳定性下降，从而影响硅橡胶的力学和电学性能。在电场强度较大时，前线轨道的能隙变小，硅橡胶分子链的反应活性位点发生变化，引起分子链前线轨道的电子陷阱和空穴陷阱形成不同程度的陷阱能级分布，增强了硅橡胶对绝缘材料自由电子或注入电荷的俘获能力。当电场达到12.75×103 kV/mm的临界值时，硅橡胶分子结构被破坏，并引起红外光谱变化。

, articleAbstract=

为了从微观层面上揭示外电场对硅橡胶绝缘材料内部分子结构特性的影响，本文利用分子模拟和量子化学方法探究了外加电场作用下硅橡胶的微观结构和空间电荷特性的变化。结果表明：随着电场强度的增加，硅橡胶分子的体系总能量减少、偶极矩和极化率增大，加之分子内的C-Si键在受到外电场的拉伸作用时变长，导致硅橡胶结构稳定性下降，从而影响硅橡胶的力学和电学性能。在电场强度较大时，前线轨道的能隙变小，硅橡胶分子链的反应活性位点发生变化，引起分子链前线轨道的电子陷阱和空穴陷阱形成不同程度的陷阱能级分布，增强了硅橡胶对绝缘材料自由电子或注入电荷的俘获能力。当电场达到12.75×103 kV/mm的临界值时，硅橡胶分子结构被破坏，并引起红外光谱变化。

, correspAuthors=null, authorNote=null, correspAuthorsNote=
李毅（1991-），男（汉族），广西梧州人，博士，主要从事电力绝缘材料状态评估及材料改性等方面的研究。
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董曼玲（1983-），女（汉族），河南郑州人，教授级高级工程师，主要从事特高压输、变电设备的在线监测、故障诊断，电工材料放电机理及材料改性等方面的研究；

, authorsList=董曼玲, 詹振宇, 李毅, 张朝峰, 夏玉婷, 杨知非, 王琪林, 郑含博)}, authors=[Author(id=1203365325715780608, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1203281561580970551, orderNo=0, firstName=null, middleName=null, lastName=null, nameCn=null, orcid=null, stid=null, country=null, authorPic=null, dead=0, email=null, emailSecond=null, emailThird=null, correspondingAuthor=0, authorType=1, ext={EN=AuthorExt(id=1203365325816442884, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1203281561580970551, authorId=1203365325715780608, language=EN, stringName=Manling DONG, firstName=Manling, middleName=null, lastName=DONG, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, address=1. Electric Power Research Institute, State Grid Henan Electric Power Company, Zhengzhou 450099, China, bio=null, bioImg=null, bioContent=null, aboutCorrespAuthor=null), CN=AuthorExt(id=1203365325925494793, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1203281561580970551, authorId=1203365325715780608, language=CN, stringName=董曼玲, firstName=曼玲, middleName=null, lastName=董, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, address=1.国网河南省电力公司电力科学研究院，河南 郑州 450099, bio={"content":"

董曼玲（1983-），女（汉族），河南郑州人，教授级高级工程师，主要从事特高压输、变电设备的在线监测、故障诊断，电工材料放电机理及材料改性等方面的研究；

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董曼玲（1983-），女（汉族），河南郑州人，教授级高级工程师，主要从事特高压输、变电设备的在线监测、故障诊断，电工材料放电机理及材料改性等方面的研究；

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figureFileSmall=qw9qGo1BaHFeKbi8hHW3rg==, figureFileBig=r5OHai1TQjGrL/ddxikUzg==, tableContent=null), ArticleFig(id=1203365334016307535, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1203281561580970551, language=EN, label=Table 1, caption=The main components of SIR molecular frontier orbital, figureFileSmall=null, figureFileBig=null, tableContent=
012.75×103 kV/mm
HOMOLUMOHOMOLUMO
O513.972%Si825.369%Si1023.579%Si222.016%
O711.851%C1511.448%C1820.822%C118.429%
Si611.725 %C149.646%O99.11%C312.821%
C1210.756%O98.876%C178.891%C412.745%
), ArticleFig(id=1203365334112776531, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1203281561580970551, language=CN, label=表1, caption=

硅橡胶分子前线轨道的主要成分

, figureFileSmall=null, figureFileBig=null, tableContent=
012.75×103 kV/mm
HOMOLUMOHOMOLUMO
O513.972%Si825.369%Si1023.579%Si222.016%
O711.851%C1511.448%C1820.822%C118.429%
Si611.725 %C149.646%O99.11%C312.821%
C1210.756%O98.876%C178.891%C412.745%
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基于分子模拟的外电场对硅橡胶绝缘微观结构的影响
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董曼玲 1 , 詹振宇 1 , 李毅 2 , 张朝峰 3 , 夏玉婷 2 , 杨知非 1 , 王琪林 1 , 郑含博 2
绝缘材料 | 测试与分析 2025,58(5): 116-124
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绝缘材料 | 测试与分析 2025, 58(5): 116-124
基于分子模拟的外电场对硅橡胶绝缘微观结构的影响
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董曼玲1, 詹振宇1, 李毅2, 张朝峰3, 夏玉婷2, 杨知非1, 王琪林1, 郑含博2
作者信息
  • 1.国网河南省电力公司电力科学研究院，河南 郑州 450099
  • 2.广西大学 广西电力系统最优化与节能技术重点实验室，广西 南宁 530004
  • 3.国网河南省电力公司，河南 郑州 450099

    • 董曼玲（1983-），女（汉族），河南郑州人，教授级高级工程师，主要从事特高压输、变电设备的在线监测、故障诊断，电工材料放电机理及材料改性等方面的研究；

通讯作者:

李毅（1991-），男（汉族），广西梧州人，博士，主要从事电力绝缘材料状态评估及材料改性等方面的研究。
Effect of external electric field on micro structure of silicone rubber insulation based on molecular simulation
Manling DONG1, Zhenyu ZHAN1, Yi LI2, Chaofeng ZHANG3, Yuting XIA2, Zhifei YANG1, Qilin WANG1, Hanbo ZHENG2
Affiliations
  • 1. Electric Power Research Institute, State Grid Henan Electric Power Company, Zhengzhou 450099, China
  • 2. Guangxi Key Laboratory of Power System Optimization and Energy Technology, Guangxi University, Nanning 530004, China
  • 3. State Grid Henan Electric Power Company, Zhengzhou 450099, China
出版时间: 2025-05-20 doi: 10.16790/j.cnki.1009-9239.im.2025.05.015
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摘要
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为了从微观层面上揭示外电场对硅橡胶绝缘材料内部分子结构特性的影响，本文利用分子模拟和量子化学方法探究了外加电场作用下硅橡胶的微观结构和空间电荷特性的变化。结果表明：随着电场强度的增加，硅橡胶分子的体系总能量减少、偶极矩和极化率增大，加之分子内的C-Si键在受到外电场的拉伸作用时变长，导致硅橡胶结构稳定性下降，从而影响硅橡胶的力学和电学性能。在电场强度较大时，前线轨道的能隙变小，硅橡胶分子链的反应活性位点发生变化，引起分子链前线轨道的电子陷阱和空穴陷阱形成不同程度的陷阱能级分布，增强了硅橡胶对绝缘材料自由电子或注入电荷的俘获能力。当电场达到12.75×103 kV/mm的临界值时，硅橡胶分子结构被破坏，并引起红外光谱变化。

硅橡胶  /  外部电场  /  红外光谱  /  分子模拟

In order to reveal the influence of external electric field on the internal molecular structure characteristics of silicone rubber insulation materials at the micro level, this paper used molecular simulation and quantum chemistry methods to explore the changes in the microstructure and space charge characteristics of silicone rubber under the action of external electric field. The results show that with the increase of electric field strength, the total energy of the silicone rubber molecule system decreases, the dipole moment and polarizability increase, and the C-Si bond inside the molecule becomes longer when subjected to the stretching effect of external electric field, resulting in a decrease of the stability of silicone rubber structure and affecting its mechanical and electrical properties. Under a higher electric field strength , the energy gap of the frontier orbitals decreases, and the reactive active sites of the silicone rubber molecular chain change, it causes of trap energy levels for the electron traps and hole traps in the frontier orbitals of the molecular chain to form different degrees of trap energy level distribution, and enhances the ability of silicone rubber to capture free electrons or injected charges in insulating materials. When the electric field reaches the critical value of 12.75×103 kV/mm, the molecular structure of silicone rubber is disrupted and causes changes in the infrared spectrum.

silicone rubber  /  external electric field  /  infrared spectroscopy  /  molecular simulation
董曼玲, 詹振宇, 李毅, 张朝峰, 夏玉婷, 杨知非, 王琪林, 郑含博. 基于分子模拟的外电场对硅橡胶绝缘微观结构的影响. 绝缘材料, 2025 , 58 (5) : 116 -124 . DOI: 10.16790/j.cnki.1009-9239.im.2025.05.015
Manling DONG, Zhenyu ZHAN, Yi LI, Chaofeng ZHANG, Yuting XIA, Zhifei YANG, Qilin WANG, Hanbo ZHENG. Effect of external electric field on micro structure of silicone rubber insulation based on molecular simulation[J]. Insulating Materials, 2025 , 58 (5) : 116 -124 . DOI: 10.16790/j.cnki.1009-9239.im.2025.05.015
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0 引言
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科技的快速发展使得橡胶材料在各个领域具备重要的应用价值。目前，橡胶品种越来越多样化，性能表现也日益优异。其中硅橡胶的合成不依赖于化石能源，且具备多项优异性能，在电力等领域得到广泛应用[1-2]。硅橡胶是一种特殊的高分子材料，凭借其出色的物理和化学性能，在绝缘领域扮演着不可或缺的角色。在电力系统中，硅橡胶被广泛用于制造电力开关柜、绝缘子等高压设备配件。由于其出色的耐高温、耐老化、耐电弧和耐紫外线性能，硅橡胶能够在恶劣气候条件下保持良好的绝缘性能，从而确保电力设备稳定运行[3-5]。
在高压输电网中，电力设备内部的线路故障、设备切换等多种因素均可能导致运行冲击电压的产生[6]。此外，电力设备的电磁能量转换过程也有可能引起线路系统振荡，并产生高频（数百至数千赫兹）且高振幅的冲击电压。在这种反复冲击过电压的作用下，电力设备的绝缘材料会因长期受损而老化，因此冲击电压累积效应对设备绝缘损坏的影响需要予以及时的状态监测。
空间电荷效应通常被认为是导致绝缘材料劣化的主要原因，尤其是直流绝缘，放电现象显著加速了聚合物绝缘材料的劣化[7-8]。例如在外部电场的作用下，空间电荷的积聚使得绝缘材料出现老化现象，导致绝缘过早损坏，对电力系统的安全稳定运行构成了严重威胁[9]。电气故障产生的放电会引发绝缘材料内部的热解反应，进而导致其降解[10]；放电过程所产生的高能粒子与材料的原始分子链发生碰撞，严重时将导致分子链断裂，最终使得由放电生成的腐蚀性物质侵蚀聚合物并引起其损坏。然而，现有理论主要通过相关参数的常规测量和电老化实验进行总结，难以直观地观察和掌握绝缘材料在电场作用下老化开裂现象的动态过程和微观机制[11]。传统的研究方法主要依赖于宏观实验，通过提取特征参数来总结绝缘老化规律，这种方法耗时较长且无法揭示绝缘老化的微观机理。又由于实验的局限性，难以获取材料的连续能级分布和对电子或空穴陷阱的变化。此外，高压实验周期长且受多种因素影响，空间电荷测试精度也较低[12-13]。
为了研究绝缘材料老化现象并揭示其内部机理，目前主要采用分子模拟方法将不同强度直流电场引入到绝缘材料的分子模型研究中，分析原子内部运动规律和断链机制。通过应用分子模拟方法来研究绝缘材料老化现象，不仅可以获得微观参数信息，推测绝缘材料性质变化，还可以模拟一些无法通过传统物理实验考察到的理化现象[14-16]。高压绝缘领域已将分子模拟方法纳入可行的研究方法之一，例如探索电场和温度对绝缘油协同作用的机制[17-18]、揭示绝缘油过热现象的微观原因[19-20]、研究绝缘材料老化与降解问题[21-22]和固-液绝缘中的气体扩散机制[23-24]等。目前，对于硅橡胶绝缘电老化的研究主要依赖宏观实验手段和常规实验参数测量评估，而在分析硅橡胶绝缘材料中电老化状态与红外光谱微观机理方面应用分子模拟方法的报道还相对较少。
为了获取硅橡胶材料内部的薄弱位点，并为其高压实验提供理论支持，避免在高压实验中盲目施加电场，本文首先采用量子化学方法进行理论研究，运用Gaussian 09W软件基于半经验方法构建并优化硅橡胶分子模型；随后通过Multiwfn[25]软件对硅橡胶分子前线轨道进行分析，以确定内部的反应活性位点；然后对硅橡胶分子在不同外加电场条件下的微观内部结构、体系能量、分子偶极矩和分子极化率进行研究；最后通过分析硅橡胶分子的红外光谱和空间电荷特性，揭示硅橡胶在电场作用下的电击穿机理。
1 半经验法和模型搭建
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1.1 半经验法
半经验法是一种简化的量子力学计算方法，通过引入经验参数来快速计算较大分子的电子结构[26]，该方法主要应用于有机化学、无机化学和材料科学等领域，可预测分子的几何构型、振动频率、电子光谱等性质[27-28]。在高压直流绝缘领域，该方法为研究绝缘材料微观现象提供了更有效的手段。考虑到外部电场对分子结构的影响，本文采用半经验法，将场强作为势能项纳入方程中，以研究硅橡胶的分子结构。当无外部电场作用时，对应的哈密顿量为H0，在施加电场后，硅橡胶分子体系的哈密顿量H可表示为式（1），其中Hint代表外部电场作用于分子体系时的哈密顿量。根据偶极近似，在与硅橡胶分子体系相互作用的情况下，可将电场强度所引起的影响表达为式（2）。在式（2）中，µ表示分子的电偶极矩，F代表电场强度。整个计算过程采用Gaussian 09W软件完成，进一步的分析使用Multiwfn 3.7软件[29]和VMD 1.9.3软件[30]进行。
H=H0+Hint
Hint=-μ×F
1.2 模型构建
硅橡胶的分子结构式如图1所示，硅橡胶具有较大的分子质量，因此在不同电场强度下进行真实材料的模拟是不切实际的。高聚物是由单体分子通过聚合反应形成的长链分子，其物理和化学性质在很大程度上取决于单体分子的结构和性质。分子结构、偶极矩、极化率等参数与高聚物的单体分子结构息息相关[13,31-32]，若聚合度过高，不仅会大幅增加计算负担，还可能增大分析电场作用下硅橡胶分子结构等参数变化趋势的复杂性。然而，高聚合度并不会对其整体变化趋势产生本质影响。因此本研究选取的硅橡胶为甲基乙烯基硅橡胶，通过图1的分子结构式可知，其主要由二甲基硅氧烷链与甲基乙烯基硅氧烷链构成，这两种结构分别具有相应的性质。由于这两种结构都是重复出现，为了平衡计算模拟的效率和结果的可靠性，建立模型为二甲基硅氧烷链聚合度为3（即m=3）和甲基乙烯基硅氧烷链聚合度为1（即n=1）的分子模型。本研究通过量子化学方法对单体分子进行模拟，可以获得单体分子的电子结构、反应活性、能量状态等关键信息。
为了研究电场对聚合物内部薄弱位置的影响，本研究选择了不同聚合度值的模型进行预模拟，并发现聚合度对研究结果影响不大。考虑到无需使用数万聚合度的分子模型，本文构建了硅橡胶的分子模型（如图2所示，其中灰色原子为C原子，白色原子为H原子，灰蓝色原子为Si原子，红色原子为O原子），旨在研究其在电场作用下的微观变化机制。
具体步骤如下：首先利用基于半经验法的PM3方法优化硅橡胶初始分子模型几何构型，得到其能量最低稳定状态，该分子模型的能量最小化趋势展示于图3。在设定好相关的计算参数后，增大施加电场，以51.4 kV/mm的升压速率从0开始逐渐增大电场强度，直至分子模型发生结构破坏。当电场强度提升至12.75×103 kV/mm时，分子模型的内部结构发生化学键断裂。因为模拟计算的过程是短时间的，而电场的作用是长期的，需使用外加不同电场强度的方式来抵消时间效应[33]，所以本研究设置的场强远超出硅橡胶的电气强度，以研究硅橡胶材料电老化微观机理。
2 模拟结果及分析
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2.1 外电场对分子结构的影响
在外电场作用下，即电偶极子场的影响下，分子中的化学键长度会发生相应的变化，可表征分子几何结构在电场作用下的改变。分子体系中的正、负电荷受到外部电场的影响产生相互传递效应，导致硅橡胶分子链受到一定程度的拉伸，进而降低了内部几何结构的稳定性。
硅橡胶分子链在不同电场强度下的动态变化情况如图4所示，其中分子链延伸方向与外加电场方向一致。从图4可以看出，当电场强度达到12.75 ×103 kV/mm时，硅橡胶分子的C1-Si2和C17-Si10键断裂。这是因为C1-Si2键和外电场方向一致，其键 长随着外电场增大而逐渐被拉伸，直至断裂；而 C17-Si10键与外电场方向垂直时，受影响较小，其变化小于C1-Si2键，但当C17-Si10键与外电场方向一致时，更容易受外电场的影响，同样会被拉伸至断裂。两者键长变化如图5所示。聚合物内部分子链断裂时会产生自由基，分子结构被破坏，宏观表现为绝缘击穿。
2.2 外电场对分子总能量、偶极矩和极化率的影响
偶极矩和极化率可以在一定程度上表征分子的空间构型和分子极性。当外部电场强度逐渐增大，硅橡胶分子的总能量逐渐下降，如图6所示。这是因为电子沿电场方向发生转移，使得电场方向上各原子上的电荷变大，进而增加了硅橡胶分子的偶极矩u。结合式（2）可知，随着电场强度的增大，电场与分子相互作用能Hint的绝对值增大，Hint为负，导致分子体系总能量H减小。
每个原子的电荷增加，使得硅橡胶分子中产生更大的偶极矩和极化率，如图7～8所示。从图7可以看出，偶极矩随着电场强度的增大而增大。这是因为在外部电场的长期影响机制下，硅橡胶材料的内部分子链体系的稳定性会逐渐减弱。由于分子受限于体积，电场作用下的电子逐渐解离原子核束缚，并在持续的电场影响下朝着与施加电场方向相反的位置移动，从而导致分子偶极矩不断增大。从图8可以看出，随着电场强度的增大，分子的极化率也不断提高，使硅橡胶分子更易发生化学反应。这是因为在电场作用下，分子的偶极子会发生定向转动，从而导致电介质内部形成等效的极化空间电荷。随着电场强度增大，极化空间电荷密度增加，进而使得极化率相应增加。当外电场超过偶极矩上限时，偶极矩将超越其临界值，导致电子脱离原子核形成自由电子，并最终引发绝缘介质击穿。
2.3 外电场对分子前线轨道的影响
硅橡胶分子在不同外部电场下的电子运动特性可通过前线轨道能级、能隙（Eg）和轨道组成进行研究。图9～10展示了不同电场强度下能级和Eg的计算结果。在本文中，Eg表示最高占据轨道（HOMO）与最低未占据轨道（LUMO）之间的能级差。根据前线轨道理论，HOMO轨道的电子能量越高，束缚越少，更容易发生电子跃迁；而LUMO轨道具有较低的能量，更容易接受电子[34]。从图10可以看出，随着外加电场强度的逐渐增大，硅橡胶体系中电子从最高占据分子轨道跃迁至最低未占分子轨道的能力增强，从而更易形成空穴。因此，在强电场作用下，硅橡胶分子的活性显著提高，其发生物理化学反应的概率也随之增大，最终可能导致分子最优稳定结构遭到破坏。此外，强电场对硅橡胶电介质材料内部分子空间结构的影响将不可避免地导致其绝缘性能下降。
硅橡胶分子受外部电场的影响可采用轨道云图中空间电荷的变化来进行表征。图11为不同电场强度下硅橡胶分子的前线轨道云图，可更直观地反映微观层面空间电荷的运动特性。从图11可以看出，在施加电场前，HOMO轨道均匀分布在分子链中，而LUMO轨道主要聚集在分子链的右端。但在施加外部电场后，前线轨道发生明显变化，分子反应活性位点也随之发生变化。此时LUMO轨道主要向分子链的左端移动，HOMO轨道向分子链的右端移动，能级分布的变化对分子链左右两侧的影响具有明显差异，导致两侧表现出不同的亲电性和亲核性。这意味着外加电场的增大逐渐降低了LUMO能级并提高了HOMO能级，从而改变了硅橡胶分子反应活性位点的特征。同时，HOMO轨道和LUMO轨道的能级比较接近，Eg仅为4.02 eV。此刻硅橡胶将达到临界击穿状态，电子能够在价带和导带之间自由穿梭，形成电流，最终导致硅橡胶的绝缘性能遭到破坏。结合图11可以得出结论：在外电场作用下，硅橡胶内部的HOMO轨道和LUMO轨道将相应地往内部分子链的两侧迁移，并主要集中在内部分子链的两侧，提高了分子链末端的反应活性。
为了更准确地预测分子的反应活性位点，在外部电场分别为0和12.75×103 kV/mm时，采用Multiwfn 3.7中的Hirshfeld方法，根据对硅橡胶分子前线轨道组成中各原子轨道的贡献进行分析，结果如表1所示。表1数据显示，在外部电场作用下，硅橡胶分子的HOMO轨道主要由分子链右侧的C、Si原子贡献，其中Si10原子的贡献比例为23.579%，这说明Si10原子在硅橡胶分子链右侧具有较强的反应活性。而LUMO轨道主要成分为分子链左端的C、Si原子，Si2的贡献比例为22.016%，C1的贡献比例为18.429%。此时，硅橡胶分子链左侧和右侧的C-Si键处于断裂的边缘，对应于图4(b)化学键断裂的情况。
态密度图（DOS）能够清晰展示分子轨道在能级上的分布特征，通过直观呈现空穴陷阱能级的分布特性，可进一步揭示电子陷阱的能级分布情况，每个峰值均与一个特定的陷阱能级相对应[35]。HOMO轨道能级对应价带顶部，而LUMO轨道能级对应导带底部。在外部电场的影响下，价带附近出现深陷阱能级分布，而导带附近出现浅陷阱能级分布。由于本研究设置的外电场为从0逐渐提升至分子内部结构被破坏的场强，为了进一步分析陷阱能级的变化，对电场强度进行分段分析，如图12所示。从图12可以看出，随着外部电场不断增大，分子轨道的陷阱能级密度逐渐增大。在电场强度低于10.28×103 kV/mm时，两者陷阱能级密度变化幅度不大；当电场强度上升至10.28×103 kV/mm以上时，两者陷阱能级密度变化幅度增大。其中HOMO轨道的能级分布向更高能级方向移动，并在价带周围增加更多的空穴陷阱；LUMO轨道的能级分布则向更低能级方向迁移，导致导带周围增加了更多的电子陷阱。最终，电子陷阱的数量多于空穴陷阱的数量，如图12(d)所示。
2.4 外电场对红外光谱的影响
利用Multiwfn软件对计算结果进行进一步处理，得到了外电场为0、5.14×103、10.28×103、12.75×103 kV/mm时的红外光谱数据，如图13所示。红外光谱向频率减小的方向移动称为红移，表明化学键键能减小；而红外光谱向频率增大的方向移动称为蓝移，表明化学键键能增加。从图13可以看出，随着外电场的增大，在2 000～50 cm-1的红外光谱吸收峰出现整体向频率减小方向移动，说明在外电场影响下，对应的化学键键长被拉长，从而使得化学键键能降低。当外电场小于10.28×103 kV/mm时，红外光谱发生红移的幅度变化相对较小，硅橡胶材料仍能保持结构的稳定性；当电场强度超过10.28×103 kV/mm时，红外光谱发生红移的幅度变化相对较大，表明硅橡胶材料内部结构逐渐遭受破坏。此外，随着外加电场逐渐增大，观测到的吸收峰峰值也增大。值得注意的是，C-Si键呈现出明显的红移，表现出极强的不稳定性，最后直至化学键断裂，与几何结构和分子轨道的分析结果相一致。
硅橡胶材料内部分子结构发生变化时标志着绝缘材料电树枝老化的起始，说明硅橡胶内部分子结构遭到破坏并产生自由基。这些自由基将进攻分子链上的其他基团，引发键断裂和其他处分子链断裂。分子链的断裂将不可避免地导致硅橡胶材料损坏，并降低其绝缘强度，最终导致聚合物出现绝缘击穿现象。
3 结论
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本研究采用半经验方法对硅橡胶分子进行量子化学计算，揭示了电场作用下分子链结构和空间电荷特性，分析了硅橡胶在电应力作用下的绝缘性能，得出以下结论：
（1）在电场的长时间作用下，硅橡胶分子的总能量逐渐减小，电场极化导致分子偶极矩增加，分子极化率不断增大，最终降低分子链的稳定性。硅橡胶分子链的几何结构在电场作用下发生显著变化，C-Si键逐渐变长，高电场下分子结构被破坏。因此，在材料改性过程中，确定分子内部化学键的断裂位置是关键参考依据。
（2）在外电场作用下，硅橡胶分子的能隙逐渐减小，分子导电性提高。外部电场影响分子链末端的活性位点，使其分别表现出亲电反应和亲核反应的特征。这种作用导致分子链前线轨道形成不同水平的陷阱能级分布，引起分子表面电荷密度的非均匀分布，并在硅橡胶内部造成局部场强畸变。
（3）随着外加电场强度的增加，硅橡胶分子的变化与红外光谱的变化具有一致性。红外光谱的红移现象表明化学键键能降低，C-Si键表现出明显的不稳定性。当电场强度超过临界值时，红外光谱的变化与分子结构的破坏一致，因此在高频区域内明显红移的吸收峰可作为状态评估的理论依据。
基金
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  • 国网河南省电力公司科技项目(521702240002)
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2025年第58卷第5期
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doi: 10.16790/j.cnki.1009-9239.im.2025.05.015
  • 接收时间：2024-05-31
  • 首发时间：2025-12-04
  • 出版时间：2025-05-20
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  • 收稿日期：2024-05-31
  • 修回日期：2024-11-05
基金
国网河南省电力公司科技项目(521702240002)
作者信息
    1.国网河南省电力公司电力科学研究院，河南 郑州 450099
    2.广西大学 广西电力系统最优化与节能技术重点实验室，广西 南宁 530004
    3.国网河南省电力公司，河南 郑州 450099

通讯作者:

李毅（1991-），男（汉族），广西梧州人，博士，主要从事电力绝缘材料状态评估及材料改性等方面的研究。
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2种不同金属材料的力学参数
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genus		 种数
Number of
species		 占总种数比例
Percentage of
total species (%)		 属
Genus		 种数
Number of
species		 占总种数比例
Percentage of total
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鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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