Speaker
Description
Underground hydrogen storage is increasingly recognized as a cornerstone technology for enabling large-scale and long-term energy storage in future low-carbon energy systems [1]. The feasibility and security of this storage are governed by a complex interplay of transport, interfacial, and mechanical processes occurring within subsurface porous media. Many of these processes originate at nano- and meso-scales, where direct experimental observation remains challenging. Molecular modelling therefore provides a unique and necessary framework to resolve the fundamental mechanisms controlling hydrogen behaviour in geological environments and to support reliable upscaling toward field-scale assessments [2].
This contribution integrates molecular-scale insights developed over the past five years to advance the understanding of key physicochemical processes governing underground hydrogen storage. The discussion begins with hydrogen interfacial behaviour in reservoir systems, including interfacial tension [3] and wettability [4], which are strongly influenced by thermodynamic and chemical parameters that are difficult to isolate or control experimentally. Molecular modelling provides a robust framework to resolve these nanoscale interfacial phenomena and to explain the origins of experimentally observed variability. The focus then shifts to caprock integrity, addressing hydrogen dynamics in caprock nanopores [5], competitive interactions and partitioning with cushion gases [6], and the extent to which intercalated hydrogen induces swelling and mechanical responses in clay-rich caprocks [7]. These coupled transport, interfacial, and mechanical phenomena fundamentally originate at the nanoscale and jointly govern hydrogen containment and long-term storage performance.
Collectively, these results demonstrate how molecular modelling enables a coherent link between nanoscale interactions and macroscopic storage performance, offering a mechanistic foundation for assessing caprock integrity and fluid behaviour in underground hydrogen storage systems.
| References | 1Heinemann, Niklas, et al. "Enabling large-scale hydrogen storage in porous media–the scientific challenges." Energy & Environmental Science 14.2 (2021). 2Van Rooijen, W. A., et al. "Interfacial tensions, solubilities, and transport properties of the H2/H2O/NaCl system: A molecular simulation study." Journal of Chemical & Engineering Data (2023). 3Omrani, Sina, et al. "Interfacial tension–temperature–pressure–salinity relationship for the hydrogen–brine system under reservoir conditions: integration of molecular dynamics and machine learning." Langmuir (2023). 4Ghafari, Mohamad Ali, et al. "Wetting preference of silica surfaces in the context of underground hydrogen storage: a molecular dynamics perspective." Langmuir (2024). 5Ghasemi, Mehdi, et al. "Molecular dynamics simulation of hydrogen diffusion in water-saturated clay minerals; implications for Underground Hydrogen Storage (UHS)." International Journal of Hydrogen Energy (2022). 6Kahzadvand, Kamiab, et al. "Risk of H2 Leakage into caprock and the role of cushion gas as a barrier in H2 geo-storage: a molecular simulation study." The Journal of Physical Chemistry C (2024). 7Ghasemi, Mehdi, et al. "Molecular Insights into Caprock Integrity of Subsurface Hydrogen Storage: Perspective on Hydrogen-induced Swelling and Mechanical Response." ACS Sustainable Chemistry & Engineering (2026). |
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| Country | United Kingdom |
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