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This article is based on molecular dynamics simulation technology and simulates the effects of different types of POSS doping on key properties such as glass transition temperature and mechanical properties of PI composite materials through the simulation software Materials Studio. The modification mechanism of relative dielectric constant, thermal diffusion coefficient and other characteristics is explained, and the improvement of PI properties before and after modification, as well as the influence of different doping conditions of POSS on the improvement of various properties of PI composite materials, are deeply explored from a microscopic level. The results showed that the thermal, mechanical, and electrical properties of PI were improved after structural modification; After adding POSS, the glass transition temperature and thermal diffusion coefficient of PI composite material are significantly improved, the mechanical properties are significantly enhanced, and the dielectric constant is reduced. Moreover, the modification effect of various properties is most obvious when PI grafted with POSS is used as a dopant. The 9% POSS-PI2/PI2 material has the most outstanding properties and can be used as a new type of PI composite material to suppress the accumulation of charges in spacecraft conductive slip rings.

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Molecular Dynamics Simulation of Key Physical Properties of Polyimide Nanocomposites

  • 会议论文

  • 发表日期：

    2025年

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  • Yuan Xu,
  • Chengzhi Hou,
  • Tianying Peng,
  • Jian Wang,
  • Shumin Zhang,
  • Jikui Liu

摘要

This article is based on molecular dynamics simulation technology and simulates the effects of different types of POSS doping on key properties such as glass transition temperature and mechanical properties of PI composite materials through the simulation software Materials Studio. The modification mechanism of relative dielectric constant, thermal diffusion coefficient and other characteristics is explained, and the improvement of PI properties before and after modification, as well as the influence of different doping conditions of POSS on the improvement of various properties of PI composite materials, are deeply explored from a microscopic level. The results showed that the thermal, mechanical, and electrical properties of PI were improved after structural modification; After adding POSS, the glass transition temperature and thermal diffusion coefficient of PI composite material are significantly improved, the mechanical properties are significantly enhanced, and the dielectric constant is reduced. Moreover, the modification effect of various properties is most obvious when PI grafted with POSS is used as a dopant. The 9% POSS-PI2/PI2 material has the most outstanding properties and can be used as a new type of PI composite material to suppress the accumulation of charges in spacecraft conductive slip rings.