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Molecular dynamics simulation of rutile nano-TiO2 doped polyethylene under humid environment
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Tao ZHANG1, 2, Haohan ZHOU1, Min CHEN1, Jinli SUN2
Insulating Materials | 2024, 57(2) : 38 - 46
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Insulating Materials | 2024, 57(2): 38-46
• Material Research •
Molecular dynamics simulation of rutile nano-TiO2 doped polyethylene under humid environment
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Tao ZHANG1, 2, Haohan ZHOU1, Min CHEN1, Jinli SUN2
Affiliations
  • 1Hubei Provincial Engineering Technology Research Center for Power Transmission Line, China Three Gorges University, Yichang 443002, China
  • 2Electric Power Research Institute, State Grid Hubei Electric Power Co., Ltd., Wuhan 430077, China
Published: 2024-02-20 doi: 10.16790/j.cnki.1009-9239.im.2024.02.005
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In order to analyze the effects of rutile nano-TiO2 doping on the properties of polyethylene (PE) materials from the microscopic perspective, PE and TiO2/PE composite models with different mass fractions of water molecular were constructed by using molecular dynamics simulation method. And then taking temperature as a variable, the thermodynamic properties and microstructure of PE before and after being modified by nano-TiO2 and the diffusion ability of water molecules in the composite system were analyzed. The results show that after doping with nano-TiO2, the glass transition temperature of PE system increases by 33 K, the Young's modulus increases by 428.17%, and the shear modulus increases by 338.62%. Nano-TiO2 greatly inhibits the movement of PE molecular chain and the diffusion of water molecules, which increases the stability of the composite system. The addition of water molecular and the increase of temperature decrease the thermodynamic properties of the composite system, both of which destroy the stability of the composite system.

molecular dynamics  /  polyethylene  /  rutile nano-TiO2  /  water molecule  /  temperature
Tao ZHANG, Haohan ZHOU, Min CHEN, Jinli SUN. Molecular dynamics simulation of rutile nano-TiO2 doped polyethylene under humid environment[J]. Insulating Materials, 2024 , 57 (2) : 38 -46 . DOI: 10.16790/j.cnki.1009-9239.im.2024.02.005
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Year 2024 volume 57 Issue 2
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Article Info
doi: 10.16790/j.cnki.1009-9239.im.2024.02.005
  • Receive Date：2023-03-06
  • Online Date：2025-12-22
  • Published：2024-02-20
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  • Received：2023-03-06
  • Revised：2023-04-21
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Affiliations
    1Hubei Provincial Engineering Technology Research Center for Power Transmission Line, China Three Gorges University, Yichang 443002, China
    2Electric Power Research Institute, State Grid Hubei Electric Power Co., Ltd., Wuhan 430077, China
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https://castjournals.cast.org.cn/joweb/jycl/EN/10.16790/j.cnki.1009-9239.im.2024.02.005
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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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