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Interfacial behaviours in multiphase systems containing H2 are crucial tounderground H2 storage but are not well understood. Molecular dynamicssimulations were conducted to study interfacial properties of the H2O+H2 andH2O+H2+silica/kerogen systems over a wide range of temperatures (298 - 523 K)and pressures (1 - 160 MPa). The combination of the H2 model with the INTERFACEforce field and TIP4P/2005 H2O model can accurately predict the interfacialtensions (IFTs) from the experiment. The IFTs from simulations are also in goodagreement with those from the density gradient theory coupled to the PC-SAFTequation of state. Generally, the IFTs decrease with pressure and temperature.However, at relatively high temperatures and pressures, the IFTs increase withpressure. The opposite pressure effect on IFTs can be explained by theinversion of the sign of the relative adsorption of H2. The enrichment of H2 inthe interfacial regions was observed in density profiles. Meanwhile, thebehaviours of contact angles (CAs) in the H2O+H2+silica system are noticeablydifferent from those in the H2O+H2+kerogen system. The H2O CAs for theH2O+H2+silica and H2O+H2+kerogen systems increase with pressure and decreasewith temperature. However, the effect of temperature and pressure on these CAsis less pronounced for the H2O+H2+silica system at low temperatures. Thebehaviours of CAs were understood based on the variations of IFTs in the H2O+H2system (fluid-fluid interaction) and adhesion tensions (fluid-solidinteraction). Furthermore, the analysis of the atomic density profiles showsthat the presence of H2 in between the H2O droplet and the silica/kerogensurface is almost negligible. Nevertheless, the adsorption of H2O on the silicasurface outside the H2O droplet is strong, while less H2O adsorption is seen onthe kerogen surface.

Molecular Perspectives of Interfacial Properties in the Water+Hydrogen System in Contact with Silica or Kerogen