IDEAS home Printed from https://ideas.repec.org/a/eee/energy/v314y2025ics0360544224040131.html
   My bibliography  Save this article

From rigidity to flexibility: Understanding ethane adsorption and diffusion in shale under moist and saline conditions

Author

Listed:
  • Babaei, Saeed
  • Ghasemzadeh, Hasan

Abstract

Understanding gas adsorption and transport in shale nanopores is crucial for accurately quantifying gas in place (GIP) and optimizing extraction, as shale gas becomes a key energy resource. Despite its significance, studies on ethane adsorption as the second major component of gas composition in mixed organic-inorganic pore systems remain limited. This work employs hybrid grand canonical Monte Carlo/molecular dynamics (GCMC/MD) simulations to explore ethane adsorption in the presence of water and salinity, emphasizing the structural flexibility of kerogen-illite pores, alongside MD simulations to study diffusion. Results reveal that water reduces the influence of hydrophilic surfaces on gas adsorption, significantly altering adsorption dynamics. While kerogen flexibility decreases adsorbed gas density due to increased surface roughness, flexible illite structures enhance the representation of adsorption behavior by allowing the free orientation of hydroxyl (-OH) groups. Although this flexibility affects Na+ and Cl− ions adsorption dynamics, it does not significantly influence ethane adsorption capacity. Self-diffusion coefficients are influenced by pore width and pressure, increasing with larger pores but exhibiting reduced sensitivity to slit aperture at pressures above 20 MPa. These findings highlight the interplay between environmental conditions and matrix properties in shale, offering guidance for resource evaluation and gas extraction optimization.

Suggested Citation

  • Babaei, Saeed & Ghasemzadeh, Hasan, 2025. "From rigidity to flexibility: Understanding ethane adsorption and diffusion in shale under moist and saline conditions," Energy, Elsevier, vol. 314(C).
    • Handle: RePEc:eee:energy:v:314:y:2025:i:c:s0360544224040131
    DOI: 10.1016/j.energy.2024.134235
    as

    Download full text from publisher

    File URL: http://www.sciencedirect.com/science/article/pii/S0360544224040131
    Download Restriction: Full text for ScienceDirect subscribers only
    File URL: https://libkey.io/10.1016/j.energy.2024.134235?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. Mingyang Chen & Benoit Coasne & Robert Guyer & Dominique Derome & Jan Carmeliet, 2018. "Role of hydrogen bonding in hysteresis observed in sorption-induced swelling of soft nanoporous polymers," Nature Communications, Nature, vol. 9(1), pages 1-7, December.
    2. Ju, Yang & He, Jian & Chang, Elliot & Zheng, Liange, 2019. "Quantification of CH4 adsorption capacity in kerogen-rich reservoir shales: An experimental investigation and molecular dynamic simulation," Energy, Elsevier, vol. 170(C), pages 411-422.
    3. Cui, Ruikang & Sun, Jianmeng & Liu, Haitao & Dong, Huaimin & Yan, WeiChao, 2024. "Pore structure and gas adsorption characteristics in stress-loaded shale on molecular simulation," Energy, Elsevier, vol. 286(C).
    4. Dai, Xuguang & Wei, Chongtao & Wang, Meng & Ma, Ruying & Song, Yu & Zhang, Junjian & Wang, Xiaoqi & Shi, Xuan & Vandeginste, Veerle, 2023. "Interaction mechanism of supercritical CO2 with shales and a new quantitative storage capacity evaluation method," Energy, Elsevier, vol. 264(C).
    5. Huang, Liang & Ning, Zhengfu & Wang, Qing & Zhang, Wentong & Cheng, Zhilin & Wu, Xiaojun & Qin, Huibo, 2018. "Effect of organic type and moisture on CO2/CH4 competitive adsorption in kerogen with implications for CO2 sequestration and enhanced CH4 recovery," Applied Energy, Elsevier, vol. 210(C), pages 28-43.
    6. Chen, Junqing & Jiang, Fujie & Cong, Qi & Pang, Xiongqi & Ma, Kuiyou & Shi, Kanyuan & Pang, Bo & Chen, Dongxia & Pang, Hong & Yang, Xiaobin & Wang, Yuying & Li, Bingyao, 2023. "Adsorption characteristics of shale gas in organic–inorganic slit pores," Energy, Elsevier, vol. 278(C).
    7. Liang Gong & Yuan Zhang & Na Li & Ze-Kai Gu & Bin Ding & Chuan-Yong Zhu, 2020. "Molecular Investigation on the Displacement Characteristics of CH 4 by CO 2 , N 2 and Their Mixture in a Composite Shale Model," Energies, MDPI, vol. 14(1), pages 1-13, December.
    Full references (including those not matched with items on IDEAS)

    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. Yang, Xue & Chen, Zeqin & Liu, Xiaoqiang & Xue, Zhiyu & Yue, Fen & Wen, Junjie & Li, Meijun & Xue, Ying, 2022. "Correction of gas adsorption capacity in quartz nanoslit and its application in recovering shale gas resources by CO2 injection: A molecular simulation," Energy, Elsevier, vol. 240(C).
    2. Wang, Hui & Chen, Li & Qu, Zhiguo & Yin, Ying & Kang, Qinjun & Yu, Bo & Tao, Wen-Quan, 2020. "Modeling of multi-scale transport phenomena in shale gas production — A critical review," Applied Energy, Elsevier, vol. 262(C).
    3. Wang, Tianyu & Tian, Shouceng & Li, Gensheng & Zhang, Liyuan & Sheng, Mao & Ren, Wenxi, 2021. "Molecular simulation of gas adsorption in shale nanopores: A critical review," Renewable and Sustainable Energy Reviews, Elsevier, vol. 149(C).
    4. Li, Jiawei & Sun, Chenhao, 2022. "Molecular insights on competitive adsorption and enhanced displacement effects of CO2/CH4 in coal for low-carbon energy technologies," Energy, Elsevier, vol. 261(PB).
    5. Gao, Changjing & Liu, Dameng & Vandeginste, Veerle & Cai, Yidong & Sun, Fengrui, 2023. "Thermodynamic energy change and occurrence mechanism of multiple fluids in coal reservoirs," Energy, Elsevier, vol. 283(C).
    6. Fu, Shenguang & Wang, Liang & Li, Shuohao & Ni, Sijia & Cheng, Yuanping & Zhang, Xiaolei & Liu, Shimin, 2024. "Re-thinking methane storage mechanism in highly metamorphic coalbed reservoirs — A molecular simulation considering organic components," Energy, Elsevier, vol. 293(C).
    7. Lei Pan & Ling Chen & Peng Cheng & Haifeng Gai, 2022. "Methane Storage Capacity of Permian Shales with Type III Kerogen in the Lower Yangtze Area, Eastern China," Energies, MDPI, vol. 15(5), pages 1-23, March.
    8. Xiao Sun & Qi Cheng & Jiren Tang & Xing Guo & Yunzhong Jia & Jingfu Mu & Guilin Zhao & Yalu Liu, 2023. "Assessment of the CO 2 Geological Storage Potential of Yanchang Shale Gas Formation (Chang7 Member) Considering the Capillary Sealing Capability of Caprock," Sustainability, MDPI, vol. 15(20), pages 1-15, October.
    9. Wang, Han & Zhang, Mingshan & Xia, Xuanzhe & Tian, Zhenhua & Qin, Xiangjie & Cai, Jianchao, 2024. "Lattice Boltzmann prediction of CO2 and CH4 competitive adsorption in shale porous media accelerated by machine learning for CO2 sequestration and enhanced CH4 recovery," Applied Energy, Elsevier, vol. 370(C).
    10. Yijie Xing & Xianming Xiao & Qin Zhou & Wei Liu & Yanming Zhao, 2023. "Influence of Water on the Methane Adsorption Capacity of Organic-Rich Shales and Its Controlling Factors: A Review," Energies, MDPI, vol. 16(8), pages 1-29, April.
    11. Qin, Chao & Jiang, Yongdong & Luo, Yahuang & Zhou, Junping & Liu, Hao & Song, Xiao & Li, Dong & Zhou, Feng & Xie, Yingliang, 2020. "Effect of supercritical CO2 saturation pressures and temperatures on the methane adsorption behaviours of Longmaxi shale," Energy, Elsevier, vol. 206(C).
    12. Liu, Haorui & Wang, Shuoyu & Wang, Xiaoqiong & Feng, XiaoJing & Chen, Shuixia, 2022. "A stable solid amine adsorbent with interconnected open-cell structure for rapid CO2 adsorption and CO2/CH4 separation," Energy, Elsevier, vol. 258(C).
    13. Ji, Bingnan & Pan, Hongyu & Pang, Mingkun & Pan, Mingyue & Zhang, Hang & Zhang, Tianjun, 2023. "Molecular simulation of CH4 adsorption characteristics in bituminous coal after different functional group fractures," Energy, Elsevier, vol. 282(C).
    14. Guang, Wenfeng & Zhang, Zhenyu & Zhang, Lei & Ranjith, P.G. & Hao, Shengpeng & Liu, Xiaoqian, 2023. "Confinement effect on transport diffusivity of adsorbed CO2–CH4 mixture in coal nanopores for CO2 sequestration and enhanced CH4 recovery," Energy, Elsevier, vol. 278(PA).
    15. Zhou, Guangzhao & Duan, Xianggang & Chang, Jin & Bo, Yu & Huang, Yuhan, 2023. "Investigation of CH4/CO2 competitive adsorption-desorption mechanisms for enhanced shale gas production and carbon sequestration using nuclear magnetic resonance," Energy, Elsevier, vol. 278(PB).
    16. Feng, Gan & Kang, Yong & Sun, Ze-dong & Wang, Xiao-chuan & Hu, Yao-qing, 2019. "Effects of supercritical CO2 adsorption on the mechanical characteristics and failure mechanisms of shale," Energy, Elsevier, vol. 173(C), pages 870-882.
    17. Darjan Podbevšek & Yeojin Jung & Maheen K. Khan & Honghui Yu & Raymond S. Tu & Xi Chen, 2024. "The role of water mobility on water-responsive actuation of silk," Nature Communications, Nature, vol. 15(1), pages 1-9, December.
    18. Dai, Xuguang & Wei, Chongtao & Wang, Meng & Zhang, Junjian & Wang, Xiaoqi & Shi, Xuan & Vandeginste, Veerle, 2023. "Understanding CO2 mineralization and associated storage space changes in illite using molecular dynamics simulation and experiments," Energy, Elsevier, vol. 283(C).
    19. Chen, Lei & Huang, Ding-Bin & Wang, Shan-You & Nie, Yi-Nan & He, Ya-Ling & Tao, Wen-Quan, 2019. "A study on dynamic desorption process of methane in slits," Energy, Elsevier, vol. 175(C), pages 1174-1180.
    20. Zhang, Tao & Zhang, Lei & Wang, Yongke & Qiao, Xiangyang & Feng, Dong & Zhao, Wen & Li, Xiangfang, 2020. "An integrated well-pattern optimization strategy to unlock continental tight gas reservoir in China," Energy, Elsevier, vol. 209(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:314:y:2025:i:c:s0360544224040131. 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.