Journal of Thermal Science

, Volume 28, Issue 1, pp 1–16 | Cite as

Review of Molecular Simulation Method for Gas Adsorption/desorption and Diffusion in Shale Matrix

  • Hui Wang
  • Zhiguo QuEmail author
  • Ying Yin
  • Junqiang Bai
  • Bo Yu
Invited Review


Shale gas is becoming an increasingly promising alternative energy resource because of its high efficiency and environment-friendly characteristic. The amount of adsorbed gas on the shale matrix surfaces and dissolved gas in the shale matrix bulk is the dominant factor in the long-term productivity of shale reservoir. Although experimental measurements have been extensively carried out to investigate the gas adsorption and diffusion properties in the shale matrix, they cannot provide the detailed information on the microscopic transport mechanism of shale gas during the gas production process. Molecular simulation can accurately visualize the gas adsorption/desorption and diffusion processes in the shale matrix. In the present study, the recent research advances of molecular simulation on gas adsorption/desorption and diffusion in the shale matrix are reviewed. Firstly, the density functional theory (DFT) for shale gas molecule desorption/adsorption on the surface of the matrix crystal is illustrated. Then, the grand canonical Monte Carlo (GCMC) method predicting the amount of shale gas desorption/adsorption in the shale matrix crystal is introduced. Finally, molecular dynamics simulation (MD) for gas diffusion in the shale matrix is elucidated. Further developments of the molecular simulation method in shale gas production are also discussed.


shale gas molecular simulation adsorption/desorption diffusion 


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This work was supported by the National Natural Science Foundation of China (No.51676153 and No.51806178), the 111 project (B16038) and the Fundamental Research Funds for the Central Universities (No. G2018KY0303), and the Foundation for Innovative Research Groups of the National Natural Science Foundation of China (No. 51721004).


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Copyright information

© Science Press, Institute of Engineering Thermophysics, CAS and Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Hui Wang
    • 1
    • 2
  • Zhiguo Qu
    • 2
    Email author
  • Ying Yin
    • 2
  • Junqiang Bai
    • 1
  • Bo Yu
    • 3
  1. 1.School of AeronauticsNorthwestern Polytechnical UniversityXi’anChina
  2. 2.MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power EngineeringXi’an Jiaotong UniversityXi’anChina
  3. 3.Mechanical Engineering CollegeBeijing Institute of Petrochemical TechnologyBejingChina

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