Molecular perspectives of interfacial properties of the hydrogen+water mixture in contact with silica or kerogen

Yafan Yang, Arun Kumar Narayanan Nair, Weiwei ZHU, Shuxun Sang, Shuyu Sun

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Interfacial behaviours in multiphase systems containing H2 are crucial to underground H2 storage but are not well understood. Molecular dynamics simulations were carried out to investigate interfacial properties of the H2+H2O and H2+H2O+silica/kerogen systems over a broad range of temperatures (298 - 523 K) and pressures (1 - 160 MPa). The combination of the H2 model with the INTERFACE force field and TIP4P/2005 H2O model can accurately predict the experimental interfacial tensions (IFTs) of the H2+H2O mixture. The IFTs from simulations are also in accordance with predictions from density gradient theory combined with the PC-SAFT equation of state. In general, the IFT decreases with pressure and temperature. However, at relatively high temperatures and pressures, the IFTs increase with pressure. The opposite pressure influence on IFTs can be explained by the inversion of the sign of the relative adsorption of H2. The H2 enrichment in the interfacial regions was identified in density distributions. Meanwhile, the behaviours of contact angles (CAs) in the H2+H2O+silica system are noticeably different from those in the H2+H2O+kerogen system. The H2O CAs for the H2+H2O+silica and H2+H2O+kerogen systems increase with pressure and decrease with temperature. However, the influence of temperature and pressure on these CAs is less pronounced for the H2+H2O+silica system at low temperatures. The behaviours of CAs were understood based on the variations of IFTs in the H2+H2O system (fluid-fluid interaction) and adhesion tensions (fluid-solid interaction). Furthermore, the analysis of the atomic density distributions indicates that the presence of H2 in between the H2O and the silica/kerogen is almost negligible. Nevertheless, the adsorption of H2O on the silica outside the H2O is strong, while less H2O adsorption is seen on the kerogen.
Original languageEnglish (US)
Pages (from-to)122337
JournalJournal of Molecular Liquids
StatePublished - Jun 21 2023

Bibliographical note

KAUST Repository Item: Exported on 2023-07-17
Acknowledged KAUST grant number(s): URF/1/5028
Acknowledgements: Y.Y. acknowledges the support from the National Natural Science Foundation of China through Grant No. 42203041, the Natural Science Foundation of Jiangsu Province through Grant No. BK20221132, and the China Postdoctoral Science Foundation through Grant No. 2022M723398. The authors also acknowledge the support from King Abdullah University of Science and Technology, Office of Sponsored Research, under Award No. URF/1/5028. For part of computer time, this research used the resources of the Supercomputing Laboratory at KAUST. The authors would like to thank anonymous reviewers for many helpful comments.

ASJC Scopus subject areas

  • Materials Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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