Molecular insights into hydrogen storage in depleted hydrocarbon reservoirs: A molecular simulation study

H Jia and SL Yuan and YH Huang and FN Fan and Q Wang and Z Wang and X Li and ZW Wei and XL Wen and P Huang, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 184, 151931 (2025).

DOI: 10.1016/j.ijhydene.2025.151931

Underground hydrogen storage (UHS) offers an effective approach to mitigating the volatility and seasonal intermittency of renewable energy to improve the stability of hydrogen supply. This study investigates the effect of pore size (4-20 nm), asphaltene content (10-50 molecules), temperature (303-423 K), and pressure (2-30 MPa) on the hydrogen adsorption behavior in kaolinite slits containing asphaltenes via grand canonical Monte Carlo simulation (GCMC) and molecular dynamics (MD) simulations. The adsorption behavior and diffusion coefficient of hydrogen in kaolinite slits containing asphaltenes is evaluated via analysis of hydrogen profile, excess adsorption, interaction energy and amount of hydrogen adsorbed on asphaltene surfaces. The simulation results demonstrate that the presence of asphaltenes alters the surface properties of pores to induce the generation of hydrogen layered structure on the pore surface. The reduction in asphaltene content enhances hydrogen mobility and consequently improves injection and extraction efficiency. Notably, the ratio of hydrogen adsorbed on asphaltene surface to the total pore amount of hydrogen remains stable under varying temperature and pressure conditions. In a word, this work reveals the adsorption behavior of hydrogen in depleted hydrocarbon reservoirs and elucidates the effect of asphaltene content on hydrogen adsorption, which provides theoretical support for UHS.

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