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Molecular simulation of CH4 and CO2 adsorption behavior in coal physicochemical structure model and its control mechanism

Author

Listed:
  • Zhang, Shuo
  • Zhang, Xiaodong
  • Wang, Zhiming
  • Liu, Xiao
  • Heng, Shuai
  • Li, Yong
  • Sun, Zeyuan

Abstract

In order to clarify the microscopic coupling mechanism among chemical composition and structure, nanopores and gas adsorption, this study used molecular simulation to investigate the adsorption behavior of CH4 and CO2 molecules in different coal physicochemical structure models under various environment conditions. The results show that with the dissolution of low molecular weight compounds (LMWCs), the absolute adsorption capacity for CO2 and CH4 in aromatic pores gradually increases, and slit pores show a more obvious promotional effect on gas adsorption. On the other hand, observing the radial distribution function(RDF) between the main functional groups in coal and CH4/CO2, oxygen-containing functional groups and aromatic structures display a significant impact on the distribution of gas molecules on coal surface, especially –COOH and -O- groups. While free LMWCs are easy to generate competitive adsorption with gas molecules. Further, on the basis of adsorption heat and energy changes in coal-gas system, it concludes that CH4 molecules on the coal surface always keep physical adsorption, but CO2 molecules are dominated by physical adsorption with weak chemical adsorption. Finally, the relationship among chemical composition and structure, nanopores and gas adsorption is established to reveal the microscopic coupling effect during gas adsorption.

Suggested Citation

  • Zhang, Shuo & Zhang, Xiaodong & Wang, Zhiming & Liu, Xiao & Heng, Shuai & Li, Yong & Sun, Zeyuan, 2023. "Molecular simulation of CH4 and CO2 adsorption behavior in coal physicochemical structure model and its control mechanism," Energy, Elsevier, vol. 285(C).
    • Handle: RePEc:eee:energy:v:285:y:2023:i:c:s0360544223028682
    DOI: 10.1016/j.energy.2023.129474
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    References listed on IDEAS

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    1. Aminu, Mohammed D. & Nabavi, Seyed Ali & Rochelle, Christopher A. & Manovic, Vasilije, 2017. "A review of developments in carbon dioxide storage," Applied Energy, Elsevier, vol. 208(C), pages 1389-1419.
    2. Liu, Xudong & Sang, Shuxun & Zhou, Xiaozhi & Wang, Ziliang, 2023. "Coupled adsorption-hydro-thermo-mechanical-chemical modeling for CO2 sequestration and well production during CO2-ECBM," Energy, Elsevier, vol. 262(PA).
    3. Dan Zhao & Xiaoqing Liu, 2022. "Monte Carlo and molecular dynamics simulations of CH4 molecules adsorption behavior in bituminous coal [CH4, CO2 and H2O adsorption on nonmetallic atom-decorated graphene surface]," International Journal of Low-Carbon Technologies, Oxford University Press, vol. 17, pages 879-887.
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    3. Jia, Jinzhang & Xing, Yinghuan, 2025. "Study on the effect of organic small molecules on methane adsorption-diffusion characteristics based on GCMC、MD and DFT," Energy, Elsevier, vol. 335(C).

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