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Article(id=1198664996952567930, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1198664995669110898, articleNumber=null, orderNo=null, doi=10.16790/j.cnki.1009-9239.im.2023.02.012, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=research-article, receivedDate=1655654400000, receivedDateStr=2022-06-20, revisedDate=1658419200000, revisedDateStr=2022-07-22, acceptedDate=null, acceptedDateStr=null, onlineDate=1763713605392, onlineDateStr=2025-11-21, pubDate=1676822400000, pubDateStr=2023-02-20, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1763713605392, onlineIssueDateStr=2025-11-21, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1763713605392, creator=13701087609, updateTime=1763713605392, updator=13701087609, issue=Issue{id=1198664995669110898, tenantId=1146029695717560320, journalId=1149653034449285133, year='2023', volume='56', issue='2', pageStart='1', pageEnd='117', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1763713605086, creator=13701087609, updateTime=1766563346770, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1210617678729966036, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1198664995669110898, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1210617678729966037, tenantId=1146029695717560320, journalId=1149653034449285133, issueId=1198664995669110898, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=79, endPage=84, ext={EN=ArticleExt(id=1198665000098296000, articleId=1198664996952567930, tenantId=1146029695717560320, journalId=1149653034449285133, language=EN, title=Applications of theoretical simulation in molecular design of intrinsic high permittivity polyimide, columnId=1198664996516360309, journalTitle=Insulating Materials, columnName=Polyimide Film Special Issue, runingTitle=null, highlight=null, articleAbstract=

In this paper, the aggregation properties of molecular chain as well as permittivity of 10 kinds of polyimides containing carbonyl group or sulfone group were characterized. Moreover, microscopic parameters such as theoretical density, free volume fraction, polarizability density, and dipole moment density were calculated based on density functional theory (DFT) and molecular dynamics theory (MD). The results show that the partially crystallized polyimides show relatively high theoretical density and low free volume fraction (FFV), which indicates that the measured results are in good agreement with the theoretical calculations. Compared with using polarizability density, using dipolar moment density, which is highly correlated with the orientation polarization, provides a more accurate prediction of the size of the polyimide dielectric constant in relation to the molecular structure in tests in the frequency range of kHz .

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本文研究了10种含羰基/砜基聚酰亚胺的分子链聚集特性和介电常数，同时，基于密度泛函理论（DFT）及分子动力学理论（MD），计算了理论密度、自由体积分数、极化率密度以及偶极矩密度等微观参数。结果表明：部分结晶的聚酰亚胺体系具有相对较高的理论密度和较低的自由体积分数，理论计算结果与实测结果相吻合。相比较于极化率密度，使用与取向极化高度相关的偶极矩密度在kHz频率范围内的测试中可以更加准确地预测聚酰亚胺介电常数与分子结构的关系。

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佟辉（1987-），女（满族），辽宁兴城人，助理研究员，博士，研究方向为电工与能源新材料。
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罗金鹏（1998-），男（汉族），山东临沂人，硕士生，研究方向为高介电聚酰亚胺电介质材料设计。

, authorsList=罗金鹏, 刘雪芃, 朱家峰, 曹诗沫, 尹传强, 徐菊, 李晓敏, 佟辉)}, authors=[Author(id=1210935048673554848, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1198664996952567930, 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=1210935048778412459, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1198664996952567930, authorId=1210935048673554848, language=EN, stringName=Jinpeng LUO, firstName=Jinpeng, middleName=null, lastName=LUO, prefix=null, suffix=null, authorComment=null, nameInitials=null, affiliation=null, department=null, xref=1, 2, address=1Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 100190, China
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2南昌大学 光伏研究院/物理与材料学院， 江西 南昌 330031, bio={"content":"

罗金鹏（1998-），男（汉族），山东临沂人，硕士生，研究方向为高介电聚酰亚胺电介质材料设计。

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罗金鹏（1998-），男（汉族），山东临沂人，硕士生，研究方向为高介电聚酰亚胺电介质材料设计。

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PIsaρ/(g/cm3)aVo/(Å3)aVf/(Å3)Vvdw/(Å3)αFFV/%bεaαα/Vvdwaμ/(Debye)(μ/Vvdw)/(Debye/Å3)
CPI-11.23329 8789 44422 98324.004.773520.918 82.737.13
CPI-21.23936 02010 50027 70822.604.254270.925 43.357.25
CPI-31.29537 2178 53228 62818.604.134150.869 42.084.36
CPI-41.22830 7488 56923 65221.803.993530.894 82.386.03
CPI-51.32931 7728 30624 44020.705.233630.900 96.5513.80
SPI-11.30430 8109 20423 70022.805.083550.901 23.659.24
SPI-21.28937 20210 31928 61721.704.664290.901 44.088.55
SPI-31.33237 5418 42228 87718.304.604170.867 92.575.34
SPI-41.26431 6349 41824 33422.904.503560.878 23.177.82
SPI-51.37832 9438 35225 34120.205.333660.861 63.339.54
), ArticleFig(id=1210935053371175539, tenantId=1146029695717560320, journalId=1149653034449285133, articleId=1198664996952567930, language=CN, label=表1, caption=

聚酰亚胺密度、各体积参数、极化率、偶极矩（理论模拟）以及介电常数（实测）

, figureFileSmall=null, figureFileBig=null, tableContent=
PIsaρ/(g/cm3)aVo/(Å3)aVf/(Å3)Vvdw/(Å3)αFFV/%bεaαα/Vvdwaμ/(Debye)(μ/Vvdw)/(Debye/Å3)
CPI-11.23329 8789 44422 98324.004.773520.918 82.737.13
CPI-21.23936 02010 50027 70822.604.254270.925 43.357.25
CPI-31.29537 2178 53228 62818.604.134150.869 42.084.36
CPI-41.22830 7488 56923 65221.803.993530.894 82.386.03
CPI-51.32931 7728 30624 44020.705.233630.900 96.5513.80
SPI-11.30430 8109 20423 70022.805.083550.901 23.659.24
SPI-21.28937 20210 31928 61721.704.664290.901 44.088.55
SPI-31.33237 5418 42228 87718.304.604170.867 92.575.34
SPI-41.26431 6349 41824 33422.904.503560.878 23.177.82
SPI-51.37832 9438 35225 34120.205.333660.861 63.339.54
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理论模拟在本征高介电聚酰亚胺分子设计中的应用
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罗金鹏 1, 2 , 刘雪芃 1 , 朱家峰 1 , 曹诗沫 1, 3 , 尹传强 2 , 徐菊 1, 3 , 李晓敏 2 , 佟辉 1
绝缘材料 | 聚酰亚胺薄膜专题 2023,56(2): 79-84
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绝缘材料 | 聚酰亚胺薄膜专题 2023, 56(2): 79-84
理论模拟在本征高介电聚酰亚胺分子设计中的应用
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罗金鹏1, 2, 刘雪芃1, 朱家峰1, 曹诗沫1, 3, 尹传强2, 徐菊1, 3, 李晓敏2, 佟辉1
作者信息
  • 1中国科学院电工研究所，北京 100190
  • 2南昌大学 光伏研究院/物理与材料学院， 江西 南昌 330031
  • 3中国科学院大学 工程科学学院，北京 100049

    • 罗金鹏（1998-），男（汉族），山东临沂人，硕士生，研究方向为高介电聚酰亚胺电介质材料设计。

通讯作者:

佟辉（1987-），女（满族），辽宁兴城人，助理研究员，博士，研究方向为电工与能源新材料。
Applications of theoretical simulation in molecular design of intrinsic high permittivity polyimide
Jinpeng LUO1, 2, Xuepeng LIU1, Jiafeng ZHU1, Shimo CAO1, 3, Chuanqiang YIN2, Ju XU1, 3, Xiaomin LI2, Hui TONG1
Affiliations
  • 1Institute of Electrical Engineering, Chinese Academy of Sciences, Beijing 100190, China
  • 2Institute of Photovoltaics/School of Physics and Materials Science, Nanchang University, Nanchang 330031, China
  • 3School of Engineering Science, University of Chinese Academy of Sciences, Beijing 100049, China
出版时间: 2023-02-20 doi: 10.16790/j.cnki.1009-9239.im.2023.02.012
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摘要
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本文研究了10种含羰基/砜基聚酰亚胺的分子链聚集特性和介电常数，同时，基于密度泛函理论（DFT）及分子动力学理论（MD），计算了理论密度、自由体积分数、极化率密度以及偶极矩密度等微观参数。结果表明：部分结晶的聚酰亚胺体系具有相对较高的理论密度和较低的自由体积分数，理论计算结果与实测结果相吻合。相比较于极化率密度，使用与取向极化高度相关的偶极矩密度在kHz频率范围内的测试中可以更加准确地预测聚酰亚胺介电常数与分子结构的关系。

理论模拟  /  极化率  /  偶极矩  /  介电常数

In this paper, the aggregation properties of molecular chain as well as permittivity of 10 kinds of polyimides containing carbonyl group or sulfone group were characterized. Moreover, microscopic parameters such as theoretical density, free volume fraction, polarizability density, and dipole moment density were calculated based on density functional theory (DFT) and molecular dynamics theory (MD). The results show that the partially crystallized polyimides show relatively high theoretical density and low free volume fraction (FFV), which indicates that the measured results are in good agreement with the theoretical calculations. Compared with using polarizability density, using dipolar moment density, which is highly correlated with the orientation polarization, provides a more accurate prediction of the size of the polyimide dielectric constant in relation to the molecular structure in tests in the frequency range of kHz .

theoretical simulation  /  polarizability  /  dipole moment  /  dielectric constant
罗金鹏, 刘雪芃, 朱家峰, 曹诗沫, 尹传强, 徐菊, 李晓敏, 佟辉. 理论模拟在本征高介电聚酰亚胺分子设计中的应用. 绝缘材料, 2023 , 56 (2) : 79 -84 . DOI: 10.16790/j.cnki.1009-9239.im.2023.02.012
Jinpeng LUO, Xuepeng LIU, Jiafeng ZHU, Shimo CAO, Chuanqiang YIN, Ju XU, Xiaomin LI, Hui TONG. Applications of theoretical simulation in molecular design of intrinsic high permittivity polyimide[J]. Insulating Materials, 2023 , 56 (2) : 79 -84 . DOI: 10.16790/j.cnki.1009-9239.im.2023.02.012
正文
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0 引言
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聚合物电介质材料因其极佳的加工性能、高击穿场强以及低介质损耗等特点在薄膜电容器应用领域独具优势，但是，目前的聚合物电介质仍存在许多亟待改进的缺陷。以商用最为成熟的双轴拉伸聚丙烯（BOPP）为例，较低的介电常数（ε=2.2）和工作温度（约80℃）始终是难以弥补的短板，无法充分发挥其在击穿场强和充放电效率等方面的优势[1-2]。根据线性电介质储能密度计算公式（式（1）），提高电介质的储能密度可以从聚合物的介电常数和击穿场强两方面着手，而相较于聚合物较高的本征击穿场强，增强介电常数更加具有实际意义。
U=0.5ε0εrEb2
式（1）中：U为储能密度；ε0为真空介电常数；εr为样品介电常数；Eb击穿场强。
高介电聚合物基电介质材料包括有机/无机复合电介质、全有机复合电介质、本征聚合物电介质等。相比于复合材料，本征聚合物可以有效避免由于复合材料非均相问题造成的击穿场强和能量密度降低。聚偏氟乙烯等铁电聚合物介电常数较高，不过较高的介质损耗和较低的居里温度（约为室温）、熔融温度（120℃）限制了该类聚合物的实际应用[3-9]。以聚酰亚胺为代表的极性聚合物电介质不但具有优良的介电性能，并且耐热性能和力学性能优异，还能够通过改变单体结构进行灵活的分子设计[10-12]，因此，在电介质应用中独具优势。极性聚合物电介质中最主要的极化类型是取向极化，向分子结构中引入强极性基团，通过强化取向极化可有效地提高介电常数。对于聚酰亚胺来说，在极性酰亚胺基团的基础上，通过在单体结构引入诸如醚键、砜基、羰基、联嘧啶、联吡啶、氰基等极性基团[13-20]，强化取向极化可以进一步提高介电常数。不过，与复合电介质中根据填料性质和含量即可大致预测介电常数的情况不同，通常难以通过公式对本征聚合物的介电性能进行直接预测。采用传统的“材料试错法”[21]对设计的电介质材料进行构效验证则需要较高的原料成本和时间成本。因此，在计算机模拟技术不断普及和成熟的前提下，使用理论建模连接起微观结构和宏观性能，不仅有助于更深刻、清晰地解析分子结构对介电性能的作用机制，也可以在实验前对不同分子结构的聚合物介电性能进行预测，筛选性能优异的分子结构，排除性能欠佳的结构，达到节约材料、提高效率的目的。以密度泛函理论（DFT）和分子动力学等理论方法为基础的Gaussian、USPEX、VASP和Material Studio等一系列软件的应用也使得对于分子结构与微观参数的模拟愈发成熟和深入[19, 22-24]。例如，KUO C C等[25]通过Gaussian 16模拟了一系列含有三氟甲基的PI的分子极化率，证明了基团体积极化率与10 GHz下所测得的介电常数具有高度线性关系；然而受到位移极化的影响，超高频下测试的数据相较于中高频时更大，且Clausius-Mossotti方程对于强极性的PI适用性较差。文献[26-27]通过设计具有交联结构的共聚PI，利用Material studio 8.0（MS 8.0）对PI长链的体积参数、溶度参数以及CTE等数据进行模拟，在与实验结果相比较后得到较好的反馈；进一步设计含有三氟甲基的共聚PI，并利用Gaussian 09模拟单个重复单元的静电势表面、偶极矩和极化率等数据，并与MS 8.0模拟所得的体积参数计算得到分子的极化率密度，分析得出其在分子结构变化的情况下与介电常数的相合性较好，不过，文献整体样本数据较少，需要更为充分的实验结果与理论计算的对比分析。因此，基于较大的样本数量，通过模拟计算和实验结果对比研究，找到一种采用理论计算的微观参数有效预测宏观介电常数的方法对新型高能量密度极性聚合物电介质的设计和制备具有重要的理论意义和实用价值。
本文对10种含有羰基/砜基聚酰亚胺薄膜的分子链聚集态性质和介电常数进行研究，并利用Gaussian 09与Material Studio 2019软件计算上述聚酰亚胺的理论密度、自由体积分数、极化率密度以及偶极矩密度等微观参数，对比分析理论计算结果与实际表征结果，指出上述分子模拟方法预测聚酰亚胺介电常数存在的问题，并期望找出一种能够合理预测介电常数的理论模拟方法。
1 实验
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1.1 聚酰亚胺薄膜制备
根据课题组前期工作[14,16]，通过两步法制备聚酰亚胺薄膜，控制反应溶液体系固含量为20%，得到聚酰胺酸（PAA）后，采用流延法制备湿膜，并经步进式升温至350℃的方式进行酰亚胺化处理，得到厚度为20～25 μm的聚酰亚胺薄膜。聚酰亚胺的具体分子结构和反应过程如图1所示，其中基于含砜基二酐的聚酰亚胺记为SPI，基于含羰基二酐的聚酰亚胺记为CPI。
1.2 测试方法
X射线衍射（XRD）测量采用BrukerD8 Advance 型X射线衍射仪进行，在40 kV和40 mA下使用Cu/K辐射，测量角度为5°～50°。通过德国Novocontrol宽带介电光谱仪（BDS）测量试样的介电常数，测试前预先通过物理气相沉积的方法在试样两面镀直径20 mm、厚度60 nm的银电极。
1.3 分子模拟步骤
基于密度泛函理论（DFT）及分子动力学理论（MD），采用Gaussian 09软件对所有体系的极化率、偶极矩进行理论计算，采用Material studio 2019软件对各个体系的三维长链结构、静电势及自由体积等性能参数进行理论计算，并在此基础上，计算极化率密度、偶极矩密度并与介电性能参数进行比较分析，论证理论模拟结果与实验测试结果之间的关系。
1.3.1 极化率及偶极矩
采用Gaussian 09软件，在DFT的基础上，选用B3LYP泛函，基组设置为（DFT（B3LYP/6-31G（d））），经优化计算获得各体系的极化率α和偶极矩μ。由极化率或偶极矩分别除以范德华体积可以获得极化率密度（α/Vvdw）和偶极矩密度（μ/Vvdw）。
1.3.2 自由体积参数
采用Material studio 2019软件，建立晶胞模型后，在COMPASS力场下对所有体系的结构模型进行空间几何优化和动力学优化，以获得最优化结构下的各项参数。模型建立及动力学优化步骤如下：
（1）建立分子重复单元以及重复单元数为20的单根分子链，然后使用Amorphous Cell模块构建聚合物三维晶胞模型，将3条链插入到该晶胞模型中，设置初始密度为0.01 g/cm3。以CPI-1为例说明该过程，如图2所示。
（2）动力学模拟自由体积过程由Forcite模块完成，具体步骤如下：首先通过NPT（恒粒子数环境、恒压以及恒温）系综压缩晶胞，施加1 GPa的大气压力，压缩时间为100 ps；然后通过动力学退火消除不合理结构，采用NVT（恒粒子数环境、恒体积以及恒温）系综室温下进行平衡，平衡时间为100 ps；最后采用NPT系综释放内在压力，施加0.000 1 GPa的压力，使晶胞恢复至常压下的平衡状态，平衡时间为100 ps。
（3）采用Atom Volumes & Surfaces中Connolly radius为1.0的探针获取晶胞内占有体积（Vo）和自由体积（Vf），并按照式（2）和式（3）计算范德华体积（Vvdw）和自由体积分数（αFFV）。
Vo=1.3Vvdw
αFFV=VfVf+Vo
1.3.3 静电势表面计算
采用Material studio 2019软件中的Dmol3模块模拟分子静电势表面，构建好单个重复单元后，在Dmol3模块选择交联函数GGA和PBE进行几何优化，并选择Electron density和Electrostatics作为计算选项，即可得到各体系的静电势表面。
2 结果与分析
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聚酰亚胺的XRD谱图如图3所示，对于含羰基聚酰亚胺来说，分子链中含有长醚键结构，有利于聚合物分子链的有序排列，因此从图3可以看出，CPI-2和CPI-3的XRD谱图均呈现出部分结晶衍射峰。相比之下，含砜基聚酰亚胺由于砜基二酐单元的扭曲结构不利于分子链有序折叠排列，因此，同样具有长醚键结构的SPI-2和SPI-3表现为无定形结构。
由理论计算获得的聚酰亚胺密度、体积参数以及极化率、偶极矩数据如表1所示。一般来说，较高的自由体积分数意味着分子链排列更为松散，相应的聚合物将具有更低的理论密度。不过，结晶性、元素种类等因素也会影响聚合物的理论密度。从表1可以看出，同为含羰基聚酰亚胺，相比于CPI-1、CPI-4，CPI-2、CPI-3表现出更高的理论密度，这与XRD得到的部分结晶结果是互相吻合的，因为结晶使聚合物分子链排列更加紧密。CPI-5密度更高是由于二胺单元中含有比烷烃基团和醚键相对分子质量更高的砜基基团。此外，二酐中含砜基的SPI理论密度普遍高于CPI。比较几种含砜基聚酰亚胺可以发现，具有间位连接结构的SPI-3分子链更加扭曲，有利于分子链紧密堆积，因此，理论密度较高。此外，由于SPI-5的二酐和二胺单元中均含有砜基基团，理论密度最高。
直接从分子结构解析不同特征结构对介电常数的作用关系只能得到定性结论，并且一旦涉及多种因素对介电性能参数的影响时，更加难以得到相对准确的结论。为了从理论层面定量分析不同分子结构特征对介电常数的作用，计算每种聚酰亚胺的极化率密度（α/Vvdw）以及偶极矩密度（μ/Vvdw），并比较两个参数与介电常数之间的关系。图4为聚酰亚胺在1 kHz时介电常数与极化率密度以及偶极矩密度的数据对比关系，具体数据统计于表1。从图4曲线来看，极化率密度与介电常数曲线相合性较差，而偶极矩密度与介电常数曲线符合程度较高。
由表1可以看出，所研究聚酰亚胺的极化率密度由大到小的顺序为CPI-2、CPI-1、SPI-2、SPI-1、CPI-5、CPI-4、SPI-4、CPI-3、SPI-3、SPI-5，而实际测得的介电常数为3.99～5.33，由大到小的顺序为SPI-5、CPI-5、SPI-1、CPI-1、SPI-2、SPI-3、SPI-4、CPI-2、CPI-3、CPI-4。根据理论计算的极化率密度与实测介电常数对样品的排序存在较大差异，并且，相同二胺单元条件下，含羰基聚酰亚胺具有比相应含砜基聚酰亚胺更高的极化率。这是因为相较于羰基，砜基的电负性更强，理论上能够对电子云产生紧密的吸附，导致原子极化和电子极化较低，从而产生相较于羰基聚酰亚胺更低的极化率，但在实测频率中，位移极化的影响较小，造成极化率密度与实测介电常数有较大差异。实际上，Clausius-Mossitt方程（式（4））适用于非极性和弱极性聚合物，不太适用于强极性的聚酰亚胺，因此，采用极化率密度分析和预测介电常数是片面的、不准确的。
ε-1ε+2=N3ε0α
式（4）中：ε为介电常数；N为单位体积元中分子数；α为分子极化率。
由于取向极化是极性聚合物电介质中最主要的极化方式，考虑采用偶极矩密度解析介电常数的变化规律。如表1中所示，偶极矩密度由大到小排序为CPI-5、SPI-5、SPI-1、SPI-2、SPI-4、CPI-2、CPI-1、CPI-4、SPI-3、CPI-3。整体来看，分子结构中含砜基的CPI-5、SPI-1、SPI-2、SPI-4、SPI-5偶极矩密度较大，而根据表1中的实测ε数值，它们也确实具有较高的介电常数；分子结构中含羰基的聚酰亚胺由于偶极矩密度低，介电常数也更低，这一点在偶极矩密度理论计算值和介电常数实测值之间得到很好的验证。观察每个聚酰亚胺体系的具体排序发现，含砜基聚酰亚胺中有两个体系的理论计算值与实测值排序较为异常，一是CPI-5的偶极矩密度高于SPI-5，二是SPI-3在偶极矩密度中的排序位置落后于实测介电常数中的排序位置。造成这种异常结果的原因可从图5中的分子立体结构看出一些端倪。CPI-5的分子重复单元包含1个羰基和1个砜基，而SPI-5包含2个砜基，理论上SPI-5应该具有更高的偶极矩。但是，从SPI-5的分子立体结构可以看出，2个砜基使分子结构呈现较高程度的扭曲，而过度折叠的结构会使偶极矩矢量出现抵消，相比之下，CPI-5分子结构中既包含了偶极矩较高的基团，同时分子结构也没有过度扭曲，因此CPI-5的偶极矩密度理论值更高。上述偶极矩在计算时仅以单个重复单元作为研究对象，而在实际聚合物的长程结构中，这种偶极矩矢量抵消作用可能会减弱，因此，SPI-5的实测介电常数更高。造成SPI-3的理论偶极矩密度结果排序落后于实测介电常数排序的根本原因也在于分子结构。SPI-3二胺单元中苯环的间位连接的扭曲结构使单个重复单元偶极矩计算值低于实际长程聚合物中的情况，导致介电常数被低估。分子结构中同样含有间位苯环结构的CPI-3也呈现类似的规律。另外，从含羰基聚酰亚胺CPI-1～CPI-4的理论结果和实测数值可以看出，由于各体系分子结构之间只存在细微差异，通过偶极矩密度预测介电常数的精度还有待提高。
由上述分析可知，由于在kHz频范围内，聚酰亚胺电介质中位移极化的贡献有限，主要极化方式为取向极化，采用极化率密度预测其介电常数将导致较大的误差。相比而言，偶极矩密度可以更好地反映取向极化程度，通过理论计算的偶极矩密度可以在一定程度上预测不同结构聚酰亚胺的介电常数大小关系，这对从理论上深刻理解介电机制、缩短聚合物电介质研发周期都具有重要意义。
3 结论
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（1）实测XRD表现出的分子链排列性质与理论计算的密度在一定程度上证明了理论模拟数据的可靠性。
（2）由于位移极化对极性聚合物的介电常数贡献有限，通过包含位移极化的极化率密度难以准确、有效地预测聚合物的介电常数。
（3）取向极化是极性聚合物中最主要的极化方式，通过与取向极化相关的偶极矩密度可以在一定程度上有效预测不同分子结构聚酰亚胺介电常数的大小关系，由于选取单个重复单元作为对象计算偶极矩密度，该数值与长程聚合物分子链的实际取向程度存在差异使这种方法用于结构特别相近的聚合物时的预测精度有待进一步提高。
（4）通过理论计算预测介电性能的方法可以有效缩短电介质材料的研发周期，从源头上减少试错成本，有利于从理论上深刻剖析聚合物介电本质，推动新型聚合物电介质材料的发展。
基金
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  • 国家自然科学基金青年基金资助项目(51907187)
  • 中国科学院电工研究所科研基金项目(E155440301)
  • 江西省双千计划项目(jxsq2018106023)
文献
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2023年第56卷第2期
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doi: 10.16790/j.cnki.1009-9239.im.2023.02.012
  • 接收时间：2022-06-20
  • 首发时间：2025-11-21
  • 出版时间：2023-02-20
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  • 收稿日期：2022-06-20
  • 修回日期：2022-07-22
基金
国家自然科学基金青年基金资助项目(51907187)
中国科学院电工研究所科研基金项目(E155440301)
江西省双千计划项目(jxsq2018106023)
作者信息
    1中国科学院电工研究所，北京 100190
    2南昌大学 光伏研究院/物理与材料学院， 江西 南昌 330031
    3中国科学院大学 工程科学学院，北京 100049

通讯作者:

佟辉（1987-），女（满族），辽宁兴城人，助理研究员，博士，研究方向为电工与能源新材料。
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