IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v319y2025ics0360544225006838.html
   My bibliography  Save this article

Molecular dynamics study of CH4 adsorption in coal triggered by cyclic thermal treatment

Author

Listed:
  • Lv, Xuefen
  • Li, He
  • Shi, Shiliang
  • Li, Bo
  • Li, Xianzhong
  • Pei, Xiongfei
  • Lu, Jiexin

Abstract

Examining the effect of cyclic thermal treatment on CH₄ adsorption in coal microscopically is crucial for advancing heat injection technology in coal reservoirs to boost production. In this study, we constructed macromolecular structure models of coal pre- and post-heat treatment using elemental analysis, 1³C NMR, and XPS. Materials Studio simulated methane's adsorption, diffusion, and CH₄ molecule distribution near functional groups. Results reveal that Huaibei Coal has a peribridge carbon ratio (XBP) of 0.241 and molecular formula C₁₃₅H₁₁₈N₄O₅S. After cyclic thermal treatment across different temperature gradients, the molecular structure's polycondensation and aromatic carbon ratio rose, the aliphatic carbon ratio fell, and the formula became C₁₂₄H₉₆N₃O₂S. CH₄'s maximum adsorption capacity dropped from 10 to 7, and its diffusion coefficient increased 1.72-fold. This shows cyclic thermal treatment effectively aids methane desorption and diffusion from the coal matrix, reducing gas content and enhancing seam permeability. Moreover, hydroxyl and carbonyl groups notably influence methane diffusion. This paper delves deep into the molecular-level impact of cyclic thermal treatment on coalbed methane adsorption and diffusion.

Suggested Citation

  • Lv, Xuefen & Li, He & Shi, Shiliang & Li, Bo & Li, Xianzhong & Pei, Xiongfei & Lu, Jiexin, 2025. "Molecular dynamics study of CH4 adsorption in coal triggered by cyclic thermal treatment," Energy, Elsevier, vol. 319(C).
    • Handle: RePEc:eee:energy:v:319:y:2025:i:c:s0360544225006838
    DOI: 10.1016/j.energy.2025.135041
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0360544225006838
    Download Restriction: Full text for ScienceDirect subscribers only
    File URL: https://libkey.io/10.1016/j.energy.2025.135041?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:eee:energy:v:319:y:2025:i:c:s0360544225006838. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Catherine Liu (email available below). General contact details of provider: http://www.journals.elsevier.com/energy .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.