IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v285y2023ics0360544223028682.html
   My bibliography  Save this article

Molecular simulation of CH4 and CO2 adsorption behavior in coal physicochemical structure model and its control mechanism

Author

Listed:
  • Zhang, Shuo
  • Zhang, Xiaodong
  • Wang, Zhiming
  • Liu, Xiao
  • Heng, Shuai
  • Li, Yong
  • Sun, Zeyuan

Abstract

In order to clarify the microscopic coupling mechanism among chemical composition and structure, nanopores and gas adsorption, this study used molecular simulation to investigate the adsorption behavior of CH4 and CO2 molecules in different coal physicochemical structure models under various environment conditions. The results show that with the dissolution of low molecular weight compounds (LMWCs), the absolute adsorption capacity for CO2 and CH4 in aromatic pores gradually increases, and slit pores show a more obvious promotional effect on gas adsorption. On the other hand, observing the radial distribution function(RDF) between the main functional groups in coal and CH4/CO2, oxygen-containing functional groups and aromatic structures display a significant impact on the distribution of gas molecules on coal surface, especially –COOH and -O- groups. While free LMWCs are easy to generate competitive adsorption with gas molecules. Further, on the basis of adsorption heat and energy changes in coal-gas system, it concludes that CH4 molecules on the coal surface always keep physical adsorption, but CO2 molecules are dominated by physical adsorption with weak chemical adsorption. Finally, the relationship among chemical composition and structure, nanopores and gas adsorption is established to reveal the microscopic coupling effect during gas adsorption.

Suggested Citation

  • Zhang, Shuo & Zhang, Xiaodong & Wang, Zhiming & Liu, Xiao & Heng, Shuai & Li, Yong & Sun, Zeyuan, 2023. "Molecular simulation of CH4 and CO2 adsorption behavior in coal physicochemical structure model and its control mechanism," Energy, Elsevier, vol. 285(C).
    • Handle: RePEc:eee:energy:v:285:y:2023:i:c:s0360544223028682
    DOI: 10.1016/j.energy.2023.129474
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0360544223028682
    Download Restriction: Full text for ScienceDirect subscribers only
    File URL: https://libkey.io/10.1016/j.energy.2023.129474?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.

    References listed on IDEAS

    as
    1. Liu, Xudong & Sang, Shuxun & Zhou, Xiaozhi & Wang, Ziliang, 2023. "Coupled adsorption-hydro-thermo-mechanical-chemical modeling for CO2 sequestration and well production during CO2-ECBM," Energy, Elsevier, vol. 262(PA).
    2. Aminu, Mohammed D. & Nabavi, Seyed Ali & Rochelle, Christopher A. & Manovic, Vasilije, 2017. "A review of developments in carbon dioxide storage," Applied Energy, Elsevier, vol. 208(C), pages 1389-1419.
    3. Dan Zhao & Xiaoqing Liu, 2022. "Monte Carlo and molecular dynamics simulations of CH4 molecules adsorption behavior in bituminous coal [CH4, CO2 and H2O adsorption on nonmetallic atom-decorated graphene surface]," International Journal of Low-Carbon Technologies, Oxford University Press, vol. 17, pages 879-887.
    Full references (including those not matched with items on IDEAS)

    Citations

    Citations are extracted by the CitEc Project, subscribe to its RSS feed for this item.
    as


    Cited by:

    1. Zhou, Shi-Dong & Xiao, Yan-Yun & Ni, Xing-Ya & Li, Xiao-Yan & Wu, Zhi-Min & Liu, Yang & Lv, Xiao-Fang, 2024. "Kinetics studies of CO2 hydrate formation in the presence of l-methionine coupled with multi-walled carbon nanotubes," Energy, Elsevier, vol. 298(C).

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Liu, Zhengdong & Hu, Ze & Zhu, Wancheng & Zhao, Tingting & Liu, Shuyuan & Guo, Zhiguo & Sun, Chen & Bai, Gang, 2024. "Effect of coal permeability evolution on CO2 storage capacity under phase partial pressure in ScCO2-ECBM processes," Energy, Elsevier, vol. 297(C).
    2. Zhao, Guojun & Zheng, Jia-nan & Gong, Guangjun & Chen, Bingbing & Yang, Mingjun & Song, Yongchen, 2023. "Formation characteristics and leakage termination effects of CO2 hydrate cap in case of geological sequestration leakage," Applied Energy, Elsevier, vol. 351(C).
    3. Barbara Uliasz-Misiak & Jacek Misiak, 2024. "Underground Gas Storage in Saline Aquifers: Geological Aspects," Energies, MDPI, vol. 17(7), pages 1-24, March.
    4. Chang, Yuan & Gao, Siqi & Ma, Qian & Wei, Ying & Li, Guoping, 2024. "Techno-economic analysis of carbon capture and utilization technologies and implications for China," Renewable and Sustainable Energy Reviews, Elsevier, vol. 199(C).
    5. Fang, Huihuang & Sang, Shuxun & Wang, Zhangfei & Guo, Jinran & Liu, Huihu & Xu, Hongjie & Chen, Rui, 2024. "Numerical analysis of temperature effect on CO2 storage capacity and CH4 production capacity during the CO2-ECBM process," Energy, Elsevier, vol. 289(C).
    6. Liu, Zhengdong & Lin, Xiaosong & Zhu, Wancheng & Hu, Ze & Hao, Congmeng & Su, Weiwei & Bai, Gang, 2023. "Effects of coal permeability rebound and recovery phenomenon on CO2 storage capacity under different coalbed temperature conditions during CO2-ECBM process," Energy, Elsevier, vol. 284(C).
    7. Qiao, Mingzheng & Jing, Zefeng & Feng, Chenchen & Li, Minghui & Chen, Cheng & Zou, Xupeng & Zhou, Yujuan, 2024. "Review on heat extraction systems of hot dry rock: Classifications, benefits, limitations, research status and future prospects," Renewable and Sustainable Energy Reviews, Elsevier, vol. 196(C).
    8. Xitong Hu & Rupom Bhattacherjee & Kodjo Botchway & Jack C. Pashin & Goutam Chakraborty & Prem Bikkina, 2024. "CO 2 Storage Site Analysis, Screening, and Resource Estimation for Cenozoic Offshore Reservoirs in the Central Gulf of Mexico," Energies, MDPI, vol. 17(6), pages 1-23, March.
    9. Wang, Chao & Liu, Bo & Mohammadi, Mohammad-Reza & Fu, Li & Fattahi, Elham & Motra, Hem Bahadur & Hazra, Bodhisatwa & Hemmati-Sarapardeh, Abdolhossein & Ostadhassan, Mehdi, 2024. "Integrating experimental study and intelligent modeling of pore evolution in the Bakken during simulated thermal progression for CO2 storage goals," Applied Energy, Elsevier, vol. 359(C).
    10. Alessia Di Giuseppe & Alberto Maria Gambelli, 2024. "CO 2 Storage in Deep Oceanic Sediments in the form of Hydrates: Energy Evaluation and Advantages Related to the Use of N 2 -Containing Mixtures," Energies, MDPI, vol. 17(16), pages 1-17, August.
    11. Wang, Youshi & Wang, Hanpeng & Sun, Dekang & Lin, Chunjin & Yu, Xinping & Hou, Fubin & Bai, Zihan, 2024. "Permeability evolution of deep-buried coal based on NMR analysis: CO2 adsorption and water content effects," Energy, Elsevier, vol. 289(C).
    12. Salas, D.A. & Boero, A.J. & Ramirez, A.D., 2024. "Life cycle assessment of bioenergy with carbon capture and storage: A review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 199(C).
    13. Shuo Yang & Hailong Tian, 2024. "Evolution of the Caprock Sealing Capacity Induced by CO 2 Intrusion: A Simulation of the Dezhou Dongying Formation," Energies, MDPI, vol. 17(21), pages 1-22, October.
    14. Jemal Worku Fentaw & Hossein Emadi & Athar Hussain & Diana Maury Fernandez & Sugan Raj Thiyagarajan, 2024. "Geochemistry in Geological CO 2 Sequestration: A Comprehensive Review," Energies, MDPI, vol. 17(19), pages 1-35, October.
    15. Xiongwei Sun & Hongya Wang & Bin Gong & Heng Zhao & Haoqiang Wu & Nan Wu & Wei Sun & Shizhao Zhang & Ke Jiang, 2024. "Investigation into Enhancing Methane Recovery and Sequestration Mechanism in Deep Coal Seams by CO 2 Injection," Energies, MDPI, vol. 17(22), pages 1-17, November.
    16. Alberto Maria Gambelli & Federico Rossi & Giovanni Gigliotti, 2024. "Cold Energy Storage via Hydrates Production with Pure CO 2 and CO 2 /N 2 (70/30 and 50/50 vol%) Mixtures: Quantification and Comparison between Energy Stored and Energy Spent," Energies, MDPI, vol. 17(9), pages 1-12, May.
    17. Lewandowska - Śmierzchalska, Joanna & Uliasz - Misiak, Barbara, 2024. "Assessment of potential sites for simultaneous exploitation of geothermal energy and CO2 storage in aquifers: Multi-criteria approach," Renewable Energy, Elsevier, vol. 226(C).

    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:285:y:2023:i:c:s0360544223028682. 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.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with 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.