Molecular insights into fluid-solid interfacial tensions in water + gas + solid systems at various temperatures and pressures.

Yafan Yang, Jingyu Wan, Xiangyu Shang, Shuyu Sun

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


The fluid-solid interfacial tension is of great importance to many applications including the geological storage of greenhouse gases and enhancing the recovery of geo-resources, but it is rarely studied. Extensive molecular dynamics simulations are conducted to calculate fluid-solid interfacial properties in H2O + gas (H2, N2, CH4, and CO2) + rigid solid three-phase systems at various temperatures (298-403 K), pressures (0-100 MPa), and wettabilities (hydrophilic, neutral, and hydrophobic). Our results on the H2O + solid system show that vapor-solid interfacial tension should not be ignored in cases where the fluid-solid interaction energy is strong or the contact angle is close to 90°. As the temperature rises, the magnitude of H2O's liquid-solid interfacial tension declines because the oscillation of the interfacial density/pressure profile weakens at high temperatures. However, the magnitude of H2O vapor-solid interfacial tension is enhanced with temperature due to the stronger adsorption of H2O. Moreover, the H2O-solid interfacial tension in H2O + gas (H2 or N2) + solid systems is weakly dependent on pressure, while the pressure effects on H2O-solid interfacial tensions in systems with CH4 or CO2 are significant. We show that the assumption of pressure independent H2O-solid interfacial tensions should be cautiously applied to Neumann's method for systems containing non-hydrophilic surfaces with strong gas-solid interaction. Meanwhile, the magnitude of gas-solid interfacial tension increases with pressure and gas-solid interaction. High temperatures generally decrease the magnitude of gas-solid interfacial tensions. Further, we found that the increment of contact angle due to the presence of gases follows this order: H2 < N2 < CH4 < CO2.
Original languageEnglish (US)
JournalThe Journal of chemical physics
Issue number9
StatePublished - Sep 1 2023

Bibliographical note

KAUST Repository Item: Exported on 2023-09-05
Acknowledged KAUST grant number(s): BAS/1/1351-01, URF/1/5028-01
Acknowledgements: The investigation is supported by the National Natural Science Foundation of China (Grant No. 42203041), the Natural Science Foundation of Jiangsu Province (Grant No. BK20221132), and the China Postdoctoral Science Foundation (Grant No. 2022M723398). This work was partially supported by King Abdullah University of Science and Technology (KAUST) through Grant Nos. BAS/1/1351-01 and URF/1/5028-01. For part of the computer time, this research used the resources of the Supercomputing Laboratory at KAUST. The authors would like to acknowledge anonymous reviewers for their many helpful comments.

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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