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

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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 gasmolecular simulationadsorption/desorptiondiffusion

WANG Hui、QU Zhiguo、YIN Ying、BAI Junqiang、YU Bo

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School of Aeronautics, Northwestern Polytechnical University, Xi'an 710072, China

MOE Key Laboratory of Thermo-Fluid Science and Engineering, School of Energy and Power Engineering, Xi'an Jiaotong University, Xi'an 710049, China

Mechanical Engineering College, Beijing Institute of Petrochemical Technology, Bejing 102617, China

This work was supported by the National Natural Science Foundation of ChinaThis work was supported by the National Natural Science Foundation of ChinaThis work was supported by the National Natural Science Foundation of Chinahe 111 projectand the Fundamental Research Funds for the Central Universitiesand the Foundation for Innovative Research Groups of the National Natural Science Foundation of China

51676153No.51806178tB16038G2018KY030351721004

2019

热科学学报(英文版)
中国科学院工程热物理研究所

热科学学报(英文版)

CSCDSCIEI
影响因子：0.233
ISSN：1003-2169
年,卷(期)：2019.28(1)
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