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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Nanoplastic in aqueous environments: The role of chemo-electric properties for nanoplastic-mineral interaction

The Science of The Total Environment, Год журнала: 2025, Номер 964, С. 178529 - 178529

Опубликована: Янв. 22, 2025

Due to increasing plastic production, the continuous release of primary and secondary nanoplastic particles (NPs, <1 μm) has become an emerging contaminant in terrestrial environments. The fate transport NPs subsurface environments remain poorly understood, largely due complex interplay mineralogical, chemical, biological, morphological heterogeneity. This study examines interactions between abundant minerals under controlled water chemistry (1 mM KCl, pH 5.5). These conditions minimize potential chemical effects from ions solution, isolating impact mineral complexity. Surface-modified polystyrene nanoparticles (-COOH -NH2 functional groups) are proxies for degradation products organic associations found environmental plastics. Experimental results compared with theoretical predictions using DLVO (Derjaguin-Landau-Verwey-Overbeek) double-layer force models. Despite all studied maintaining negative surface charges across varying pH, electrostatic (EDL) played a minor role NP attachment. Instead, mechanisms such as specific ion-binding (mediated by trace metal ions), bridging via divalent ions, hydrogen bonding were more significant. Evidence suggests that kinetic most mineral-NP combinations persist beyond 24 h. highlights critical biogeochemical mineralogical composition controlling attachment environments, implications their aquifers.

Язык: Английский

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Data-driven strategy for contact angle prediction in underground hydrogen storage using machine learning

Journal of Energy Storage, Год журнала: 2025, Номер 114, С. 115908 - 115908

Опубликована: Фев. 22, 2025

Язык: Английский

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Water thin films on kaolinite gibbsite and edge surfaces and their effects on surface wettability in relation to geological carbon sequestration

Chemical Engineering Journal, Год журнала: 2024, Номер 489, С. 151261 - 151261

Опубликована: Апрель 12, 2024

Geological carbon sequestration (GCS) is a promising method to alleviate CO2 emission, while structural trapping one of main GCS mechanisms, in which the storage capacity strongly dependent on CO2-water–rock contact angle. Although CO2-water-kaolite angle basal surfaces has been studied, knowledge about kaolinite edge surface wettability remains unknown. In this work, we use molecular dynamics (MD) simulations study CO2-water-kaolinite gibbsite and under typical condition (330 K 200 bar). The common belief that presence water determined by hydroxyl (–OH) group density. While –OH density much lower than surface, both are water-wet. Edge better hydrated as silanol aluminol groups can form hydrogen bonding with molecules thanks large effective accessible volume around them, pocket further anchor film. Therefore, atomic-level characteristics dictate interfacial structures determine Our provides important insights into effect heterogeneity structures, crucial optimization processes.

Язык: Английский

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Wetting Preference of Silica Surfaces in the Context of Underground Hydrogen Storage: A Molecular Dynamics Perspective

Langmuir, Год журнала: 2024, Номер unknown

Опубликована: Сен. 14, 2024

The growing interest in large-scale underground hydrogen (H

Язык: Английский

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Driving mechanisms of quartz wettability alteration under in-situ H2 geo-storage conditions: Role of organic ligands and surface morphology

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 59, С. 1388 - 1398

Опубликована: Фев. 15, 2024

Язык: Английский

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Microscopic insights into water wetting behaviors and physical origin on α-quartz exposed to varying underground gas species

Chemical Engineering Journal, Год журнала: 2024, Номер 498, С. 155128 - 155128

Опубликована: Авг. 24, 2024

Язык: Английский

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Molecular dynamic simulations on the hydrogen wettability of caprock: Considering effects of mineralogy, pressure, temperature and salinity

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 109, С. 367 - 382

Опубликована: Фев. 12, 2025

Язык: Английский

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The Effect of H2 Occupancy Modes in Small and Large Cages of H2-Tetrahydrofuran Hydrates on the Hydrates Stability and H2 Storage Capacity

Physical Chemistry Chemical Physics, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Hydrate-based hydrogen storage is one of the most environmentally benign approaches to store hydrogen. Hydrogen capacity in hydrates relies on occupancy molecules small and large cages.

Язык: Английский

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Hydrogen Diffusion in Slit Pores: Role of Temperature, Pressure, Confinement, and Roughness

Energy & Fuels, Год журнала: 2024, Номер 38(21), С. 21642 - 21650

Опубликована: Окт. 23, 2024

Diffusion of hydrogen (H2) is important to understand the leakage risk and transport behavior for H2 geologic storage. We applied molecular dynamics simulations investigate influencing factors diffusion in slit pores calcite, hematite, quartz, owing their abundance. It revealed that self-diffusion coefficient increases with temperature, regardless type pore minerals. The 20 nm falls into bulk regime when pressure 10 MPa. decreases all three types pores, following a power law model exponents ranging from −0.825 −0.964. Furthermore, impact confinement on more pronounced stronger interactions H2-like calcite. role surface roughness depends aperture. rough enhances larger due enlarged effective space, whereas it weakens small adsorption. These findings will fill knowledge gap coupling effect different diffusion.

Язык: Английский

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