Study on Molecular Model Construction and Gas Adsorption Simulation of Anthracite in the Qinshui Basin

Wen, Zhihui; Wang, Yanping; Wei, Jianping; Wang, Jianwei; Si, Leilei; Wang, Qi

doi:10.1021/acs.langmuir.3c02118

Cited by 4 publications

(1 citation statement)

References 43 publications

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“…Tolmachev and Li et al analyzed the characteristics of gas in coal fractures and pores using molecular dynamics. Wen et al studied the construction of a molecular model and the gas adsorption of anthracite in the Qinshui Basin. The researchers elucidated the adsorption characteristics of CH 4 by coal and the influence of the mechanism of oxygen-containing functional groups on CH 4 adsorption at the molecular scale.…”

Section: Introductionmentioning

confidence: 99%

Study on the Microscopic Mechanism of CO₂ Injection for CH₄ Displacement in Coal Seams Based on Molecular Simulation

Fu,

Jia,

Wang

2024

J. Phys. Chem. C

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To obtain the microscopic mechanism of the CO 2 injection displacement of CH 4 in a coal seam, in this work, the adsorption characteristics and competitive adsorption characteristics of CH 4 and CO 2 in coal molecules were analyzed through molecular simulations and verified by CO 2 injection displacement of CH 4 experiments. The results showed that the adsorption amount of CH 4 and CO 2 in coal was positively correlated with the adsorption pressure and negatively correlated with the adsorption temperature. More CO 2 adsorption sites were found in coal, and the adsorption amount of CO 2 was stronger. In terms of bicomponent gas competitive adsorption, when CH 4 and CO 2 were competitively adsorbed, the adsorption amount of CO 2 was much higher than that of CH 4 . The coal seam also showed an obvious competitive adsorption advantage for CO 2 , and the adsorption heat of CH 4 was 25.98 kJ/mol compared to that of CO 2 , which was 31.44 kJ/mol. In single-factor terms, the influence of pressure and water content on CH 4 adsorption was extremely significant, the influence of temperature on CH 4 adsorption was significant, and the interaction between pressure and water content was significant in the multifactor interaction. The production efficiency of CH 4 after CO 2 injection was 76.9%, which was significantly higher than the natural emission efficiency of CH 4 (30.6%).

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Section: Introductionmentioning

confidence: 99%

Study on the Microscopic Mechanism of CO₂ Injection for CH₄ Displacement in Coal Seams Based on Molecular Simulation

Fu,

Jia,

Wang

2024

J. Phys. Chem. C

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Insight into the molecular structure construction and pyrolysis mechanism simulation of typical carbonaceous feedstocks for the rapid design and preparation of porous carbon-based materials

Zhao,

Yuan,

Gong

et al. 2025

Fuel

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Microscopic scale influence of functional groups on the displacement behavior of coalbed methane by hot humid flue gas: A molecular simulation study based on the dynamic injection process

Huang,

Zhai,

Sun

et al. 2024

Gas Science and Engineering

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Study on Molecular Model Construction and Gas Adsorption Simulation of Anthracite in the Qinshui Basin

Cited by 4 publications

References 43 publications

Study on the Microscopic Mechanism of CO₂ Injection for CH₄ Displacement in Coal Seams Based on Molecular Simulation

Study on the Microscopic Mechanism of CO₂ Injection for CH₄ Displacement in Coal Seams Based on Molecular Simulation

Insight into the molecular structure construction and pyrolysis mechanism simulation of typical carbonaceous feedstocks for the rapid design and preparation of porous carbon-based materials

Microscopic scale influence of functional groups on the displacement behavior of coalbed methane by hot humid flue gas: A molecular simulation study based on the dynamic injection process

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Study on Molecular Model Construction and Gas Adsorption Simulation of Anthracite in the Qinshui Basin

Cited by 4 publications

References 43 publications

Study on the Microscopic Mechanism of CO2 Injection for CH4 Displacement in Coal Seams Based on Molecular Simulation

Study on the Microscopic Mechanism of CO2 Injection for CH4 Displacement in Coal Seams Based on Molecular Simulation

Insight into the molecular structure construction and pyrolysis mechanism simulation of typical carbonaceous feedstocks for the rapid design and preparation of porous carbon-based materials

Microscopic scale influence of functional groups on the displacement behavior of coalbed methane by hot humid flue gas: A molecular simulation study based on the dynamic injection process

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Product

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Study on the Microscopic Mechanism of CO₂ Injection for CH₄ Displacement in Coal Seams Based on Molecular Simulation

Study on the Microscopic Mechanism of CO₂ Injection for CH₄ Displacement in Coal Seams Based on Molecular Simulation