Understanding the alteration of quartz wettability in underground hydrogen storage from energetic and structural perspectives

HB A and ZB Yang and YQ Chen and XY Tan and R Hu and CD Wood and Y Li and YF Chen, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 175, 151502 (2025).

DOI: 10.1016/j.ijhydene.2025.151502

Accurate determination of quartz wettability is crucial for enhancing H2 storage efficiency in underground hydrogen storage. However, how surface chemistry, temperature, and pressure influence quartz wettability, as well as the underlying mechanisms, remain not fully understood. In this work, we perform systematic molecular dynamics simulations to investigate quartz wettability under various conditions and to explore the synergistic effects of energetic and structural properties. We find that quartz wettability is primarily controlled by surface chemistry, with minimal sensitivity to temperature and pressure. We show that H2 and water molecules tend to form high-density layers on quartz surfaces, while no such layered structures are observed at the water-H2 interface. We demonstrate that there is no direct link between quartz wettability and the density or thickness of these high-density layers, as these properties are also dependent on surface topologies. We further examine the relationship between wettability and the energetic/structural properties and validate the synergistic effects of these properties on wettability. The findings of this work deepen the understanding of wettability alterations in H2-water-quartz three-phase system and can be extended to similar multi-phase systems, offering valuable insights for underground hydrogen storage and other fields related to wettability.

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