Molecular simulation of shale gas adsorption in type III kerogen organic matter

Type III kerogen play an important role in coal-bearing shale gas generation and occurrence. The physical and structural properties and the adsorption mechanism of kerogen are difficult to be analyzed comprehensively by experiments. Molecular simulation provides technical support to the investigatio...

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Bibliographic Details
Published in:Petroleum science and technology 2022-12, Vol.40 (24), p.2960-2970
Main Authors: Zhang, Jizhen, Han, Denglin, Wang, Chenchen, Lin, Wei, Zhang, Huiwen, Li, Shuo
Format: Article
Language:English
Subjects:
Adsorption
Distribution functions
Gas composition
Kerogen
Methane
Molecular dynamics
molecular simulation
Organic matter
Radial distribution
Selectivity
Shale gas
Simulation
Technical services
Temperature effects
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Summary:Type III kerogen play an important role in coal-bearing shale gas generation and occurrence. The physical and structural properties and the adsorption mechanism of kerogen are difficult to be analyzed comprehensively by experiments. Molecular simulation provides technical support to the investigation of the adsorption and enrichment mechanisms of shale gas at molecular level. Using the Grand Canonical Monte Carlo (GCMC) and Molecular Dynamic (MD) methods, type III kerogen model was constructed, and the adsorption behaviors of methane were investigated. The effects of temperature and gas composition on shale gas adsorption, and the adsorption selectivity of mixed gas C 2 H 6 /CH 4 and the radial distribution function (RDF) were also discussed. The results show that the adsorption capacity of C 2 H 6 decreases with the increase of temperature and pressure. The adsorption capacity of C 2 H 6 increases first, then decreases, and finally tends to be stable. The adsorption experiment and molecular simulation results show that Type III kerogen has a stronger adsorption capacity for C 2 H 6 than CH 4 . C 2 H 6 in smaller nano-scale pores are more difficult to desorption under the lower pressure. The carbon atoms in kerogen interact strongly with the gas molecule of CH 4 and C 2 H 6 .
ISSN:1091-6466
1532-2459
DOI:10.1080/10916466.2022.2053157