With increasing years of mining in the Panxi mine, coal seam pressure is increasing and safety hazards are becoming greater. In this paper, experimental and modeling studies were conducted on molecular-scale pores in Panxi bituminous coal. Reconstructing the pores of coal from a molecular perspective was realized, providing a methodological basis for the study of the microscopic properties of Panxi coal. The molecular model of the Panxi coal was established by ultimate analysis, solid-state CP/MAS ¹³C nuclear magnetic resonance, and X-ray photoelectron spectroscopy. Based on the Monte Carlo method, a pore structure model of the Panxi coal sample was constructed with 100 coal molecules. Visual and quantitative characterizations of molecular-scale pores of different sizes in the model were achieved using Avizo software. The characterization results of the model were in good agreement with the experimental results of CO₂ adsorption. The structural parameters of the molecular-scale pores were calculated and analyzed. The average coordination number of the pores was 2.31, indicating good pore connectivity. The pore-throat radius ratios (ratio of pore radius to average radius of throat connected to pore) were mainly in the range of 1.25–2.25, indicating that the molecular-scale pore space of the coal sample was relatively uniform. The proposed method of molecular-scale pores reconstruction and characterization can be applied to the study of coal microscopic properties such as adsorption, permeation, and mechanics.

随着攀西矿开采年限的增加，煤层压力越来越大，安全隐患越来越大。本文对攀西烟煤分子尺度孔隙进行了实验和模拟研究。实现了从分子角度重构煤的孔隙，为攀西煤微观性质的研究提供了方法学基础。最终分析建立攀西煤分子模型，固态CP/MAS ¹³C核磁共振和X射线光电子能谱。基于蒙特卡罗方法，以100个煤分子构建了攀西煤样的孔隙结构模型。使用 Avizo 软件实现了模型中不同尺寸的分子级孔隙的视觉和定量表征。该模型的表征结果与CO _{2的实验结果吻合较好}吸附。计算和分析了分子尺度孔隙的结构参数。孔隙的平均配位数为2.31，表明孔隙连通性良好。孔喉半径比（孔隙半径与连通孔喉平均半径之比）主要在1.25~2.25范围内，表明煤样分子尺度孔隙空间较为均匀。所提出的分子尺度孔隙重构和表征方法可应用于煤微观性质的研究，如吸附、渗透和力学。