Molecular simulation of hydrogen adsorption in subsurface systems with implications for underground storage

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 114, С. 71 - 80

Опубликована: Март 1, 2025

Язык: Английский

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Molecular Density Fluctuations Control Solubility and Diffusion for Confined Aqueous Hydrogen

The Journal of Physical Chemistry Letters, Год журнала: 2024, Номер 15(31), С. 8114 - 8124

Опубликована: Авг. 1, 2024

Hydrogen's contribution to a sustainable energy transformation requires intermittent storage technologies, e.g., underground hydrogen (UHS). Toward designing UHS sites, atomistic molecular dynamics (MD) simulations are used here quantify thermodynamic and transport properties for confined aqueous H2. Slit-shaped pores of width 10 20 Å carved out kaolinite. Within these pores, water yields pronounced hydration layers. Molecular H2 distributes along layers, yielding solubilities up ∼25 times those in the bulk. Hydrogen accumulates near siloxane surface, where density fluctuates significantly. On contrary, dense layer forms on gibbsite which is, most part, depleted Although confinement reduces mobility, diffusion increases as kaolinite pore decreases, also consequence fluctuations. These results relate permeability sites.

Язык: Английский

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Modeling the diffusivity of hydrogen and the associated cushion gas in depleted hydrocarbon reservoir caprocks

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 105, С. 248 - 257

Опубликована: Янв. 23, 2025

Язык: Английский

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Atomistic simulation of dilute hydrogen in water-saturated kaolinite nanopores: Implications for underground hydrogen storage

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 109, С. 1358 - 1371

Опубликована: Фев. 18, 2025

Язык: Английский

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Adsorption-Induced Deformation in Microporous Kerogen by Hydrogen and Methane: Implications for Underground Hydrogen Storage

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Март 2, 2025

Accurately assessing the adsorption and diffusion behaviors of H2, CH4, their mixtures are essential for estimating underground hydrogen storage (UHS). This understanding is critical safe efficient H2 in depleted shale gas reservoirs. Although kerogen has been extensively studied, adsorption-induced swelling remains unexplored UHS. In this study, we investigate mechanisms using Lagrangian Eulerian approaches analyze through molecular simulations. Our results reveal that presence cushion gases like which exhibit stronger than neglecting deformation can lead to an underestimation capacity by approximately 40%. Furthermore, increasing pressure makes behavior deviate from consistent trend observed with either or contracting depending on pore size. Simulations also predict self-diffusion coefficient porous 1 order magnitude higher CH4. These findings highlight importance incorporating flexibility into modeling UHS involving multiple species improve accuracy safety operations

Язык: Английский

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Molecular Insights into Geochemical Reactions of Iron-Bearing Minerals: Implications for Hydrogen Geo-Storage

ACS Sustainable Chemistry & Engineering, Год журнала: 2025, Номер unknown

Опубликована: Март 12, 2025

Язык: Английский

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Novel intelligent models for prediction of hydrogen diffusion coefficient in brine using experimental and molecular dynamics simulation data: Implications for underground hydrogen storage in geological formations

Journal of Energy Storage, Год журнала: 2025, Номер 118, С. 116297 - 116297

Опубликована: Март 21, 2025

Язык: Английский

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Study on the impact of hydrogen-natural gas mixing on working cycles of underground gas storage

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 122, С. 258 - 269

Опубликована: Апрель 1, 2025

Язык: Английский

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Hydrogen storage potential in underground coal gasification cavities: a MD simulation of hydrogen adsorption and desorption behavior in coal nanopores

Frontiers in Earth Science, Год журнала: 2025, Номер 13

Опубликована: Май 1, 2025

Underground hydrogen storage (UHS) in geological formations presents a viable option for long-term, large-scale H 2 storage. A physical coal model was constructed based on experimental tests and MD simulation used to investigate the potential of UHS underground gasification (UCG) cavities. We investigated behavior under various conditions, including temperatures ranging from 278.15 348.15 K, pressures range 5–20 MPa, pore sizes 1 20 nm, varying water content. also examined competitive adsorption dynamics presence CH 4 CO . The findings indicate that optimal conditions pure involve low high pressures. found nanopores larger than 7.5 nm optimize diffusion. Additionally, higher content creates barriers diffusion due molecule clusters surfaces. preferential over reduces -coal interactions. This work provides significant understanding microscopic behaviors at UCG cavity boundaries environmental factors. It confirms feasibility

Язык: Английский

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From Rigidity to Flexibility: Understanding Ethane Adsorption and Diffusion in Shale Under Moist and Saline Conditions

Energy, Год журнала: 2024, Номер unknown, С. 134235 - 134235

Опубликована: Дек. 1, 2024

Язык: Английский

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