煤分子结构的复杂性使得反应机制呈现多样化特征，实验手段的局限性使得微观特性难以全面解析。通过构建煤大分子结构模型，可从分子层面深入分析结构特征，即氧原子落位及活性位点特征在煤氧复合反应中的表现，由此获得新的研究视角。煤自燃（CSC）现象的潜在微观作用机制借助分子模型进行探究，为研究煤自燃化学靶向阻化材料提供理论基础，同时在完善煤自燃理论和开发煤自燃高效阻化技术方面，具有重要的科学和实际指导意义。

本研究选取陕北侏罗纪时期聚隆（JL）煤矿易自燃煤层的烟煤为研究对象，通过多尺度表征技术与模拟相结合，系统解析煤分子结构。先采用核磁共振仪、傅里叶红外光谱、X射线光电子能谱等技术手段获取煤分子结构参数，基于Chem Draw构建煤分子初始平面模型，借助MestReNova软件将¹³C NMR模拟谱图与实验谱图进行对比校准，得到符合实际的平面结构模型。利用Chem 3D软件构建三维结构模型，运用分子力学MM2方法进行能量最小化预处理过程，再利用Material Studio（MS）软件模拟出能量最低、密度最优的三维结构模型。结合Gaussian 16模拟煤氧复合过程，分析静电势分布特征与分子轨道特性，探讨氧原子的落位倾向及锚定原子特性。最后通过TG-DSC和原位FTIR实验验证热效应及活性位点演变，实现从微观结构特征到宏观性质表现的关联性分析。

通过分析芳香骨架的构成、脂肪族链的键合及杂原子的赋存特征，并将其与分子力学模拟和分子动力学计算相结合，研究表明：（1）JL煤大分子结构中芳香族桥碳与周质碳之比（X_BP）为0.304，萘和蒽构成芳香碳骨架主体，芳香族簇呈线性正链化连接，侧链−CH₃占脂肪烃结构主导地位。拉曼光谱中G和D₁特征峰的积分综合强度比（I_D1/I_G）超过1.5阈值，表明芳香片层堆叠有序性较低，结晶度较低，碳结构以无序态为主，大量活性位点分布于芳香环边缘区域。（2）JL煤分子式为C₁₉₇H₁₅₉O₂₃N₃，总相对分子质量为2936.44，经分子力学和分子动力学优化，模型结构更加紧凑与稳定，体系能量从10366.289（kcal/mol）显著降低至705.971（kcal/mol）。煤分子结构最优密度为1.4 g/cm³，晶胞尺寸为16.957Å*16.957Å*16.957Å。（3）煤氧复合反应过程中，氧原子落位倾向于带正电荷的基团（−COOH > −CH₃ > −CH₂− > 长链烷基），引发结构活化将烷烃基团转化为含氧基团（−OH、−C=O−等），最后分解成CO、CO₂等小分子气体，导致活性位点持续消耗；发现电子离域效应促进了LOMO轨道的电子在分子片段中的自由移动，O₂作为亲核试剂，优先与LOMO轨道中电荷密度最大的锚定原子反应，其切片结构反应强度顺序为F.a=F.b＞F.c＞F.d，其中含氧官能团及芳香环上的特定取代位点可作为锚定原子参与煤氧复合反应。

The complexity of the coal molecular structure results in a diverse range of reaction mechanisms, and the limitations of experimental methods make it difficult to analyse the microscopic characteristics comprehensively. However, by constructing a model of the macromolecular structure of coal, the structural features of the coal-oxygen complex reaction, such as the landing of oxygen atoms and the active site features, can be analysed in depth at a molecular level. This provides new research perspectives. Molecular models can investigate the potential microscopic mechanisms of the spontaneous combustion of coal (CSC) phenomenon, providing a theoretical basis for the study of materials for the chemical targeting inhibition of CSC. At the same time, this is of great significance in improving the theory of CSC and developing high-efficiency inhibition technology for CSC.

This study analyzes bituminous coals from the Jurassic-era Julong (JL) coal mine in northern Shaanxi Province using multiscale characterisation and simulation. Nuclear magnetic resonance (¹³C NMR), Fourier infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS) determine coal molecular structural parameters. Chem Draw builds the initial planar model, which is calibrated against experimental spectra using MestReNova. A 3D model is constructed with Chem 3D and optimized via MM2 molecular mechanics. Material Studio simulates the lowest-energy, optimal-density 3D structure. Gaussian 16 simulates coal-oxygen interactions, analyzing electrostatic potential and molecular orbitals to explore oxygen atom behavior. TG-DSC and in-situ FTIR experiments verify thermal effects and active site changes, linking microscopic features to macroscopic properties.

The composition of the aromatic backbone, the bonding of the aliphatic chains, and the characteristics of the heteroatom assignments were analysed. These were then combined with molecular mechanics simulations and molecular dynamics calculations to demonstrate the following: (1) The ratio of aromatic bridge carbon to periplasmic carbon (X_BP) in the macromolecular structure of JL coal is 0.304, naphthalene and anthracene constitute the main part of the aromatic carbon skeleton and aromatic clusters are connected by linear ortho linkages. The aliphatic hydrocarbon structure is dominated by the side chain -CH₃. The integrated intensity ratio (I_D1/I_G) of the G and D₁ characteristic peaks in Raman spectra exceeds 1.5, indicating low aromatic lamellar stacking order and crystallinity, and a disordered carbon structure. A large number of active sites are distributed along the edge of the aromatic ring. (2) The molecular formula of JL coal is C₁₉₇H₁₅₉O₂₃N₃ and its total relative molecular mass is 2,936.44. Following optimisation using molecular mechanics and molecular dynamics, the model structure became more compact and stable, with the system's energy significantly reduced from 10,366.289 kcal/mol to 705.971 kcal/mol. The optimal density of the coal molecular structure is 1.4 g/cm³ and the cell size is 16.957Å*16.957Å*16.957Å. (3) During the coal-oxygen complex reaction, the fallout of oxygen atoms tends to favour positively charged groups (−COOH > −CH₃ > −CH₂− > long-chain alkyl groups), which triggers structural activation and the conversion of alkane groups into oxygen-containing groups (-OH, -C=O-, etc.). This process ultimately results in the decomposition of small molecule gases, such as CO and CO₂, which leads to the continuous depletion of the active site. It has been found that the electron delocalisation effect promotes the free movement of electrons from the LOMO orbitals in the molecular fragments. Furthermore, it has been observed that O₂, acting as a nucleophilic reagent, reacts preferentially with the anchored atoms exhibiting the highest charge density within the LOMO orbitals. The order of reaction strength of the sliced structure is F.a = F.b > F.c > F.d, in which the oxygen-containing functional groups and specific substitution sites on the aromatic rings can participate in the coal-oxygen complex reaction as anchoring atoms.

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