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Diffusion Behavior of Methane in 3D Kerogen Models

Cite this: Energy Fuels 2021, 35, 20, 16515–16526
Publication Date (Web):October 1, 2021
Copyright © 2021 American Chemical Society

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    Abstract Image

    As global energy demand increases, natural gas recovery from source rocks is attracting considerable attention since recent development in shale extraction techniques has made the recovery process economically viable. Kerogens are thought to play an important role in gas recovery; however, the interactions between trapped shale gas and kerogens remain poorly understood due to the complex, heterogeneous microporous structure of kerogens. This study examines the diffusive behavior of methane molecules in kerogen matrices of different types (Type I, II, and II) and maturity levels (A to D for Type II kerogens) on a molecular scale. Models of each kerogen type were developed using simulated annealing. We employed grand canonical Monte Carlo simulations to predict the methane loadings of the kerogen models and then used equilibrium molecular dynamics simulations to compute the mean square displacement of methane molecules within the kerogen matrices under reservoir-relevant conditions, that is, 365 K and 275 bar. Our results show that methane self-diffusivity exhibits some degree of anisotropy in all kerogen types examined here except for Type I-A kerogens, where diffusion is the fastest and isotropic diffusion is observed. Self-diffusivity appears to correlate positively with pore volume for Type II kerogens, where an increase in diffusivity is observed with increasing maturity. Swelling of the kerogen matrix up to a 3% volume change is also observed upon methane adsorption. The findings contribute to a better understanding of hydrocarbon transport mechanisms in shale and may lead to further development of extraction techniques, fracturing fluids, and recovery predictions.

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    • Workflow diagram of the simulation setup procedure; average MSD of CH4 in the x-, y-, and z-directions in six kerogen types in NVT and NPT ensembles; normalised MSD of CH4 in kerogens; pore size distributions of kerogens before and after methane loading; and RDFs between CH4 and between atoms of different functional groups in kerogen macromolecules of various types (PDF)

    • Simulation input parameters (ZIP)

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    Cited By

    This article is cited by 9 publications.

    1. Fuye Chen, Jiaxuan Tang, Jiang Wang. Effects of π–π Stacking on Shale Gas Adsorption and Transport in Nanopores. ACS Omega 2023, 8 (49) , 46577-46588.
    2. Yuxuan Yang, Sen Wang, Qihong Feng, Xiaopeng Cao, Yong Qin, Chenglong Shu, Anhai Zhong, Xuewu Wang. Imbibition Mechanisms of Fracturing Fluid in Shale Oil Formation: A Review from the Multiscale Perspective. Energy & Fuels 2023, 37 (14) , 9822-9840.
    3. Amaël Obliger, Colin Bousige, Benoit Coasne, Jean-Marc Leyssale. Development of Atomistic Kerogen Models and Their Applications for Gas Adsorption and Diffusion: A Mini-Review. Energy & Fuels 2023, 37 (3) , 1678-1698.
    4. Arshad Raza, Saad Alafnan, Guenther Glatz, Muhammad Arif, Mohamed Mahmoud, Mohamed Gamal Rezk. Hydrogen Diffusion in Organic-Rich Porous Media: Implications for Hydrogen Geo-storage. Energy & Fuels 2022, 36 (24) , 15013-15022.
    5. Kristina Ariskina, Guillaume Galliéro, Amaël Obliger. Free Volume Model for Transport in Flexible Kerogen of Source Rock’s Organic Matter. The Journal of Physical Chemistry B 2022, 126 (38) , 7409-7417.
    6. Hong Wu, Long Wen, Li Zhang, Dongbo Wang, Nong Li, Mingli Yang. Gas Adsorption Capacity of Type-II Kerogen at a Varying Burial Depth. Energy & Fuels 2022, 36 (14) , 7472-7482.
    7. Shan Yuan, Hong-Ze Gang, Yi-Fan Liu, Lei Zhou, Muhammad Irfan, Shi-Zhong Yang, Bo-Zhong Mu. Molecular interactions of CO 2 and CH 4 and their adsorption behaviour in kerogens with different grades of maturity. Molecular Simulation 2023, 49 (6) , 536-550.
    8. Tuan A. Ho, Yifeng Wang. Carbon dioxide-enhanced metal release from kerogen. Scientific Reports 2022, 12 (1)
    9. Kai Bin Yu, Geoffrey M. Bowers, A. Ozgur Yazaydin. Supercritical carbon dioxide enhanced natural gas recovery from kerogen micropores. Journal of CO2 Utilization 2022, 62 , 102105.