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Applications of theoretical simulation in molecular design of intrinsic high permittivity polyimide
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Jinpeng LUO1, 2, Xuepeng LIU1, Jiafeng ZHU1, Shimo CAO1, 3, Chuanqiang YIN2, Ju XU1, 3, Xiaomin LI2, Hui TONG1
Insulating Materials | 2023, 56(2) : 79 - 84
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Insulating Materials | 2023, 56(2): 79-84
• Polyimide Film Special Issue •
Applications of theoretical simulation in molecular design of intrinsic high permittivity polyimide
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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
Published: 2023-02-20 doi: 10.16790/j.cnki.1009-9239.im.2023.02.012
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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
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
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Article Info
doi: 10.16790/j.cnki.1009-9239.im.2023.02.012
  • Receive Date：2022-06-20
  • Online Date：2025-11-21
  • Published：2023-02-20
Article Data
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History
  • Received：2022-06-20
  • Revised：2022-07-22
Funding
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
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https://castjournals.cast.org.cn/joweb/jycl/EN/10.16790/j.cnki.1009-9239.im.2023.02.012
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表12种不同金属材料的力学参数
科
Family		 属数
Number of
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
species (%)
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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