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In order to improve the electrical properties of insulation paper, the effects of typical ROS content in CAP on cellulose structure of insulation paper was studied based on ReaxFF molecular dynamics simulation. It was found that both O and H2O2 species could change the structure of cellulose chain such as breaking of molecular chain breaking, destruction of pyran ring and hydroxyl (-OH) and formation of aldehyde (-CHO) through H-abstraction. In addition, H2O2 specie could also bring vinyl (-CHCH2) into cellulose chain through its self-reaction product, HO2 specie. The H-abstraction ability of O specie was higher than H2O2 specie, leading to larger number of pyran ring and -OH were break when their contents are same. At the same time, with the increase of the content, O particles caused more -CHO fall off from cellulose chain, leading the final number of -CHO increase first and then decrease. The increase of H2O2 specie content also led to the fall off of -CHO and -CHCH2, but the final number shows an increasing trend. In a certain range, O specie could bring larger number of -CHO than H2O2 specie when the contents are same.

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Effect of ROS Content on Cellulose Structure of Insulation Paper: A ReaxFF-Based Molecular Dynamics Simulation Study

  • 会议论文

  • 发表日期：

    2026年

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  • Haojie Yin,
  • Jinyuan Wu,
  • Kai Liu

摘要

In order to improve the electrical properties of insulation paper, the effects of typical ROS content in CAP on cellulose structure of insulation paper was studied based on ReaxFF molecular dynamics simulation. It was found that both O and H2O2 species could change the structure of cellulose chain such as breaking of molecular chain breaking, destruction of pyran ring and hydroxyl (-OH) and formation of aldehyde (-CHO) through H-abstraction. In addition, H2O2 specie could also bring vinyl (-CHCH2) into cellulose chain through its self-reaction product, HO2 specie. The H-abstraction ability of O specie was higher than H2O2 specie, leading to larger number of pyran ring and -OH were break when their contents are same. At the same time, with the increase of the content, O particles caused more -CHO fall off from cellulose chain, leading the final number of -CHO increase first and then decrease. The increase of H2O2 specie content also led to the fall off of -CHO and -CHCH2, but the final number shows an increasing trend. In a certain range, O specie could bring larger number of -CHO than H2O2 specie when the contents are same.