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

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Title: Influence of Graphene on the Sealing Performance of Nitrile Butadiene Rubber in CH3OH, C2H5OH and H2O Using Molecular Dynamics Simulation.
Authors: Zhang, Feng1,2,3 (AUTHOR) 1031474738@qq.com, Zhou, Zhanpeng1 (AUTHOR), Zhu, Dasheng1,2 (AUTHOR), Li, Guo1,2 (AUTHOR), Li, Mingjun1 (AUTHOR), Zhang, Aijun3 (AUTHOR)
Source: JOM: The Journal of The Minerals, Metals & Materials Society (TMS). Jan2026, Vol. 78 Issue 1, p192-201. 10p.
Subjects: Graphene, Nitrile rubber, Diffusion coefficients, Sealing (Technology), Molecular dynamics, Methanol, Ethanol, Aqueous solutions
Abstract: 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. [ABSTRACT FROM AUTHOR]
Copyright of JOM: The Journal of The Minerals, Metals & Materials Society (TMS) is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: <searchLink fieldCode="DE" term="%22Graphene%22">Graphene</searchLink><br /><searchLink fieldCode="DE" term="%22Nitrile+rubber%22">Nitrile rubber</searchLink><br /><searchLink fieldCode="DE" term="%22Diffusion+coefficients%22">Diffusion coefficients</searchLink><br /><searchLink fieldCode="DE" term="%22Sealing+%28Technology%29%22">Sealing (Technology)</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Methanol%22">Methanol</searchLink><br /><searchLink fieldCode="DE" term="%22Ethanol%22">Ethanol</searchLink><br /><searchLink fieldCode="DE" term="%22Aqueous+solutions%22">Aqueous solutions</searchLink>
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  Data: 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. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of JOM: The Journal of The Minerals, Metals & Materials Society (TMS) is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1007/s11837-025-07459-z
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      – Code: eng
        Text: English
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        PageCount: 10
        StartPage: 192
    Subjects:
      – SubjectFull: Graphene
        Type: general
      – SubjectFull: Nitrile rubber
        Type: general
      – SubjectFull: Diffusion coefficients
        Type: general
      – SubjectFull: Sealing (Technology)
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Methanol
        Type: general
      – SubjectFull: Ethanol
        Type: general
      – SubjectFull: Aqueous solutions
        Type: general
    Titles:
      – TitleFull: Influence of Graphene on the Sealing Performance of Nitrile Butadiene Rubber in CH3OH, C2H5OH and H2O Using Molecular Dynamics Simulation.
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            NameFull: Zhang, Feng
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            NameFull: Zhou, Zhanpeng
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              M: 01
              Text: Jan2026
              Type: published
              Y: 2026
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