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Molecular simulation of N2 and CO2 injection into a coal model containing adsorbed methane at different temperatures

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  • Bai, Yang
  • Lin, Hai-Fei
  • Li, Shu-Gang
  • Yan, Min
  • Long, Hang

Abstract

To research the dynamic mechanism of nitrogen and carbon dioxide displacement of methane, we used the grand canonical Monte Carlo (GCMC) simulation method to determine the lowest energy coal model containing adsorbed methane. The desorption behavior of CH4 after the injection of N2 and CO2 at different temperatures was studied. Results show that CO2 and N2 were mainly used to drive off methane gas by occupying adsorption sites. The total energy of the CH4-CO2 model was lower than that of the CH4-N2 model. With the increased of temperature, the average relative concentration and motion velocity of CH4 in the vacuum layer increased. The relationship of the average relative concentration and average velocity distribution of the three gases in the vacuum layer was CH4>CO2>N2. Under the same time conditions, the relationship between the mean square displacement and diffusion coefficient of CH4, CO2, and N2 in different models was CH4>CO2>N2, and they all increased with temperature. The diffusion activation energy of CH4 in the model injected with CO2 was reduced by 20.53%, and the effect of injecting CO2 to promote the desorption of methane was better than that of N2.

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  • Bai, Yang & Lin, Hai-Fei & Li, Shu-Gang & Yan, Min & Long, Hang, 2021. "Molecular simulation of N2 and CO2 injection into a coal model containing adsorbed methane at different temperatures," Energy, Elsevier, vol. 219(C).
    • Handle: RePEc:eee:energy:v:219:y:2021:i:c:s0360544220327936
    DOI: 10.1016/j.energy.2020.119686
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    1. Hu, Haixiang & Li, Xiaochun & Fang, Zhiming & Wei, Ning & Li, Qianshu, 2010. "Small-molecule gas sorption and diffusion in coal: Molecular simulation," Energy, Elsevier, vol. 35(7), pages 2939-2944.
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    5. Guang, Wenfeng & Zhang, Zhenyu & Zhang, Lei & Ranjith, P.G. & Hao, Shengpeng & Liu, Xiaoqian, 2023. "Confinement effect on transport diffusivity of adsorbed CO2–CH4 mixture in coal nanopores for CO2 sequestration and enhanced CH4 recovery," Energy, Elsevier, vol. 278(PA).
    6. Cui, Ruikang & Sun, Jianmeng & Liu, Haitao & Dong, Huaimin & Yan, WeiChao, 2024. "Pore structure and gas adsorption characteristics in stress-loaded shale on molecular simulation," Energy, Elsevier, vol. 286(C).
    7. Lin, Haifei & Li, Botao & Li, Shugang & Qin, Lei & Wei, Zongyong & Wang, Pei & Luo, Rongwei, 2023. "Numerical investigation of temperature distribution and thermal damage of heterogeneous coal under liquid nitrogen freezing," Energy, Elsevier, vol. 267(C).
    8. Zhang, Nan & Zhang, Jianliang & Wang, Guangwei & Ning, Xiaojun & Meng, Fanyi & Li, Chuanhui & Ye, Lian & Wang, Chuan, 2022. "Physicochemical characteristics of three-phase products of low-rank coal by hydrothermal carbonization: experimental research and quantum chemical calculation," Energy, Elsevier, vol. 261(PB).
    9. Bai, Yang & Lin, Hai-Fei & Li, Shu-Gang & Long, Hang & Yan, Min & Li, Yong & Qin, Lei & Zhou, Bin, 2022. "Experimental study on kinetic characteristics of gas diffusion in coal under nitrogen injection," Energy, Elsevier, vol. 254(PA).
    10. Wang, Kai & Wang, Yanhai & Xu, Chao & Guo, Haijun & Xu, Zhiyuan & Liu, Yifu & Dong, Huzi & Ju, Yang, 2023. "Modeling of multi-field gas desorption-diffusion in coal: A new insight into the bidisperse model," Energy, Elsevier, vol. 267(C).
    11. Tan, Bo & Cheng, Gang & Fu, Shuhui & Wang, Haiyan & Li, Zixu & Zhang, Xuedong, 2022. "Molecular simulation for physisorption characteristics of O2 in low-rank coals," Energy, Elsevier, vol. 242(C).
    12. Li, Jiawei & Sun, Chenhao, 2022. "Molecular insights on competitive adsorption and enhanced displacement effects of CO2/CH4 in coal for low-carbon energy technologies," Energy, Elsevier, vol. 261(PB).

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