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<p>This study created a diffusion model using molecular dynamics simulations to replicate real sealing conditions to explore the influence of graphene (GR) on the sealing performance of nitrile butadiene rubber (NBR). It calculated the diffusion coefficient based on the COMPASS force field and analyzed the diffusion behavior of water, methanol, and ethanol in GR/NBR composites and their underlying mechanisms. The addition of GR was found to significantly reduce the free volume of NBR, extend the diffusion path of medium molecules, inhibit their diffusion and penetration, and enhance the sealing performance. Carboxylated GR exhibited the most significant impact on the diffusion coefficient among various surface functional groups.</p>

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Influence of Graphene on the Sealing Performance of Nitrile Butadiene Rubber in CH3OH, C2H5OH and H2O Using Molecular Dynamics Simulation

  • 期刊论文

  • 发表日期：

    2025年5月22日

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  • Feng Zhang,
  • Zhanpeng Zhou,
  • Dasheng Zhu,
  • Guo Li,
  • Mingjun Li,
  • Aijun Zhang

摘要

This study created a diffusion model using molecular dynamics simulations to replicate real sealing conditions to explore the influence of graphene (GR) on the sealing performance of nitrile butadiene rubber (NBR). It calculated the diffusion coefficient based on the COMPASS force field and analyzed the diffusion behavior of water, methanol, and ethanol in GR/NBR composites and their underlying mechanisms. The addition of GR was found to significantly reduce the free volume of NBR, extend the diffusion path of medium molecules, inhibit their diffusion and penetration, and enhance the sealing performance. Carboxylated GR exhibited the most significant impact on the diffusion coefficient among various surface functional groups.