Molecular Simulation of Coal Molecular Diffusion Properties in Chicheng Coal Mine

In order to study the importance of the diffusion mechanism of CH4 and CO2 in coal for the development of coalbed methane, the aim of this paper is to reveal the influence mechanism of pressure, temperature, water content and other factors on the molecular diffusion behavior of gas at the molecular...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2023-10, Vol.28 (19), p.6933
Main Authors: Yan, Jingxue, Jia, Baoshan, Liu, Baogang, Zhang, Jinyi
Format: Article
Language:English
Subjects:
Adsorption
coal bed methane
Coal industry
Coal mining
coal seam extraction
Coalbed methane
diffusion characteristics
Gases
International economic relations
Methane
micro-mechanism
molecular simulation
NMR
Nuclear magnetic resonance
Optimization
Simulation
Spectrum analysis
Temperature
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Summary:In order to study the importance of the diffusion mechanism of CH4 and CO2 in coal for the development of coalbed methane, the aim of this paper is to reveal the influence mechanism of pressure, temperature, water content and other factors on the molecular diffusion behavior of gas at the molecular level. In this paper, non-sticky coal in Chicheng Coal Mine is taken as the research object. Based on the molecular dynamics method (MD) and Monte Carlo (GCMC) method, the diffusion characteristics and microscopic mechanism of CH4 and CO2 in coal under different pressures (100 kPa–10 MPa), temperatures (293.15–313.15 K) and water contents (1–5%) were analyzed in order to lay a theoretical foundation for revealing the diffusion characteristics of CBM in coal, and provide technical support for further improving CBM extraction. The results show that high temperature is conducive to gas diffusion, while high pressure and water are not conducive to gas diffusion in the coal macromolecular model.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules28196933