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Research on coal wettability and CH4 adsorption/desorption and diffusion characteristics based on nano-SiO2 synergistic surfactant

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Listed:
  • Yang, Xiaona
  • Xiao, Peng
  • Shi, Yu
  • Zhao, Bo
  • Liu, Xiaoxiao
  • Huang, Xiaosheng
  • Chen, Zixi

Abstract

To clarify the effects of nano-SiO2 synergistic surfactant (cetyltrimethyl ammonium bromide, CTAB) on coal wettability and CH4 adsorption/desorption and diffusion, different systems of coal-nanoparticles-surfactant composite models were constructed using molecular simulation in Materials Studio. Detailed investigations were conducted on equilibrium adsorption configuration, interaction energy, CH4 adsorption configuration and adsorption amount, diffusion coefficient and relative concentration distribution, revealing the mechanism by which the nano-SiO2 synergistic surfactant enhances coal wettability and promotes gas desorption. The results indicate that the CTAB-modified nano-SiO2 to promotes the binding and adsorption of coal and water, altering its wettability. The interaction energy of system 1 and system 2 are −3.709 kcal/mol and −3.187 kcal/mol, respectively, demonstrating that CTAB-modified nano-SiO2 weakens the interaction between coal and water adsorbed with CTAB. The aggregation of CTAB-modified nano-SiO2 within the coal is pronounced, occupying the CH4 adsorption site, thereby reducing CH4 adsorption. In system 4 and system 5, the gas diffusion is affected by CTAB, nano-SiO2 and pressure, which restricts the free movement of CH4 within the slit pores. When the relative concentration of CH4 increases due to CTAB-modified nano-SiO2, the CH4 diffusion is hindered and weakened.

Suggested Citation

  • Yang, Xiaona & Xiao, Peng & Shi, Yu & Zhao, Bo & Liu, Xiaoxiao & Huang, Xiaosheng & Chen, Zixi, 2025. "Research on coal wettability and CH4 adsorption/desorption and diffusion characteristics based on nano-SiO2 synergistic surfactant," Energy, Elsevier, vol. 330(C).
    • Handle: RePEc:eee:energy:v:330:y:2025:i:c:s0360544225026416
    DOI: 10.1016/j.energy.2025.136999
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    References listed on IDEAS

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    1. Zhang, Yi & Jiang, Bingyou & Zhao, Yang & Zheng, Yuannan & Wang, Shiju & Wang, Xiao-Han & Lu, Kunlun & Ren, Bo & Nie, Wen & Yu, Haiming & Liu, Zhuang & Xu, Shuo, 2024. "Synergistic effect of surfactants and nanoparticles on the wettability of coal: An experimental and simulation study," Energy, Elsevier, vol. 295(C).
    2. Zhou, Gang & Wang, Qi & Zhang, Yizhen & Zhang, Qi & Li, Lin & Wang, Yongmei & Sun, Biao & Liu, Rulin, 2024. "Effects of dual Gemini-based fracturing fluid on the physicochemical properties of coking coal: Material preparation and wetting mechanism," Energy, Elsevier, vol. 289(C).
    3. Jing Liu & Shike Li & Yang Wang, 2019. "Molecular Dynamics Simulation of Diffusion Behavior of CH 4 , CO 2 , and N 2 in Mid-Rank Coal Vitrinite," Energies, MDPI, vol. 12(19), pages 1-21, September.
    4. Daria Kostecka-Jurczyk & Mirosław Struś & Katarzyna Marak, 2024. "The Role of Energy Cooperatives in Ensuring the Energy and Economic Security of Polish Municipalities," Energies, MDPI, vol. 17(13), pages 1-13, June.
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