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<p>To investigate methane adsorption and migration in coal and goafs, a multiscale approach combining molecular dynamics (MD) and computational fluid dynamics (CFD) was adopted. Methane adsorption isotherms and diffusion coefficients were obtained using MD and grand canonical Monte Carlo simulations, indicating van der Waals–dominated physical adsorption and surface enrichment effects. These molecular parameters were incorporated into a three-dimensional CFD model of a goaf (240 × 240 × 50&#xa0;m) to simulate coupled ventilation airflow and methane transport.The results show that airflow mainly propagates along the working face, forming leakage channels with stronger leakage near the intake side. Methane concentration increases with height and depth, leading to an accumulation zone near the upper corner of the return airway, where concentrations reach approximately 4%. The proposed MD–CFD coupling approach improves the physical representation of methane migration and provides support for ventilation optimization and methane hazard prevention in underground coal mines.</p>

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Multiscale modeling of methane migration in a longwall goaf incorporating molecular-scale adsorption effects

  • 期刊论文

  • 发表日期：

    2026年4月22日

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  • Hui Tang,
  • Zengyan Li

摘要

To investigate methane adsorption and migration in coal and goafs, a multiscale approach combining molecular dynamics (MD) and computational fluid dynamics (CFD) was adopted. Methane adsorption isotherms and diffusion coefficients were obtained using MD and grand canonical Monte Carlo simulations, indicating van der Waals–dominated physical adsorption and surface enrichment effects. These molecular parameters were incorporated into a three-dimensional CFD model of a goaf (240 × 240 × 50 m) to simulate coupled ventilation airflow and methane transport.The results show that airflow mainly propagates along the working face, forming leakage channels with stronger leakage near the intake side. Methane concentration increases with height and depth, leading to an accumulation zone near the upper corner of the return airway, where concentrations reach approximately 4%. The proposed MD–CFD coupling approach improves the physical representation of methane migration and provides support for ventilation optimization and methane hazard prevention in underground coal mines.