Stability analysis of the water bridge in organic shale nanopores: A molecular dynamic study

Jie Liu, Tao Zhang*, Shuyu Sun*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


In the last decades, shale gas development has relieved the global energy crisis and slowed global warming problems. The water bridge plays an important role in the process of shale gas diffusion, but the stability of the water bridge in the shale nanochannel has not been revealed. In this work, the molecular dynamics method is applied to study the interaction between shale gas and water bridge, and the stability can be tested accordingly. CO2 can diffuse into the liquid H2O phase, but CH4 only diffuses at the boundary of the H2O phase. Due to the polarity of H2O molecules, the water bridge presents the wetting condition according to model snapshots and one-dimensional analyses, but the main body of the water bridge in the two-dimensional contour shows the non-wetting condition, which is reasonable. Due to the effect of the molecular polarity, CO2 prefers to diffuse into kerogen matrixes and the bulk phase of water bridge. In the bulk of the water bridge, where the interaction is weaker, CO2 has a lower energy state, implies that it has a good solubility in the liquid H2O phase. Higher temperature does not facilitate the diffusion of CO2 molecules, and higher pressure brings more CO2 molecules and enhances the solubility of CO2 in the H2O phase, in addition, a larger ratio of CO2 increases its content, which does the same effects with higher pressures. The stability of the water bridge is disturbed by diffused CO2, and its waist is the weakest position by the potential energy distribution.

Original languageEnglish (US)
Pages (from-to)75-82
Number of pages8
Issue number4
StatePublished - Aug 2022

Bibliographical note

Publisher Copyright:
© The Author(s) 2022.


  • kerogen
  • Molecular dynamics
  • shale gas
  • water bridge

ASJC Scopus subject areas

  • Surfaces and Interfaces


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