Simulation Study on Molecular Adsorption of Coal in Chicheng Coal Mine

To study the importance of the adsorption mechanism of methane (CH ) and carbon dioxide (CO ) in coal for coalbed methane development, we aimed to reveal the influence mechanism of adsorption pressure, temperature, gas properties, water content, and other factors on gas molecular adsorption behavior...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2023-04, Vol.28 (8), p.3302
Main Authors: Yan, Jingxue, Jia, Baoshan, Liu, Baogang, Zhang, Jinyi
Format: Article
Language:English
Subjects:
Adsorption
adsorption properties
Analysis
Carbon dioxide
Coal
Coal industry
coal macromolecular structure model
Coal mines
Coal mining
Coalbed methane
Energy
Gases
Grain size
High temperature
International economic relations
Macromolecules
Methane
microscopic mechanism
Moisture content
Molecular dynamics
molecular simulation
Molecular structure
Natural gas reserves
NMR
Nuclear magnetic resonance
Optimization
Simulation
Spectrum analysis
Technical services
Water content
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Summary:To study the importance of the adsorption mechanism of methane (CH ) and carbon dioxide (CO ) in coal for coalbed methane development, we aimed to reveal the influence mechanism of adsorption pressure, temperature, gas properties, water content, and other factors on gas molecular adsorption behavior from the molecular level. In this study, we selected the nonsticky coal in Chicheng Coal Mine as the research object. Based on the coal macromolecular model, we used the molecular dynamics (MD) and Monte Carlo (GCMC) methods to simulate and analyze the conditions of different pressure, temperature, and water content. The change rule and microscopic mechanism of the adsorption amount, equal adsorption heat, and interaction energy of CO and CH gas molecules in the coal macromolecular structure model establish a theoretical foundation for revealing the adsorption characteristics of coalbed methane in coal and provide technical support for further improving coalbed methane extraction.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules28083302