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

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...

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Bibliographic Details
Published in:Journal of thermal science 2019-02, Vol.28 (1), p.1-16
Main Authors: Wang, Hui, Qu, Zhiguo, Yin, Ying, Bai, Junqiang, Yu, Bo
Format: Article
Language:English
Subjects:
Adsorption
Classical and Continuum Physics
Computer simulation
Density functional theory
Desorption
Dissolved gases
Engineering Fluid Dynamics
Engineering Thermodynamics
Gaseous diffusion
Heat and Mass Transfer
Invited Review
Molecular dynamics
Physics
Physics and Astronomy
Shale gas
Simulation
Surface chemistry
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Summary: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.
ISSN:1003-2169
1993-033X
DOI:10.1007/s11630-018-1053-9