深入探究煤聚集态分子的结构特征对于理解煤的化学性质具有重要意义。以贵州林华煤为研究对象,利用工业分析、元素分析、固体核磁共振碳谱(13C-NMR)分析、傅立叶红外光谱(FTIR)分析和X射线光电子能谱(XPS)分析等方法并结合ChemDraw绘图软件得出了煤聚集态分子模型,最终采用实验测试与数值模拟相结合的手段验证了分子结构的合理性。结果表明:该煤样中的碳元素主要以芳香碳为主,芳环桥碳与周碳含量之比为0.33;氧元素主要以醚、酚、羧基、羰基等形式存在,氮元素主要以吡啶和吡咯形式存在,硫元素主要以砜型硫、亚砜和噻吩形式存在。构建了林华煤大分子平面结构模型,其分子式为C212H156O9N2S3,其中芳香结构单元包括1个苯环、6个萘环、2个菲环、2个蒽环、1个四元芳香环、1个五元芳香环、1个吡啶、1个吡咯、1个噻吩。利用MaterialStudio软件对煤大分子结构模型进行分子力学及分子动力学优化,得到林华煤聚集态分子模型,对优化后的模型进行密度校验、孔隙特征校验和甲烷吸附测试,证明了该模型的合理性。

Understanding the chemical properties of coal by delving into the structural char‐ acteristics of coal aggregate molecules is of great significance.  A representative molecular model of  Linhua coal in the aggregate state was established through a combination of proximate analysis, ulti‐ mate analysis, solid-state nuclear magnetic resonance carbon spectroscopy ( C-NMR), Fourier trans‐ form infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS), along with the  application of ChemDraw drawing software.  The validity of the molecular structure was subsequently  confirmed through experimental tests and numerical simulations. The results indicate that the carbon  in Linhua coal samples is predominantly aromatic carbon, with a bridge-to-peripheral aromatic carbon  ratio of 0. 33. The oxygen in the Linhua coal primarily exists in the forms of ether, phenol, carboxyl,  and carbonyl groups.  Nitrogen and sulfur mainly present as pyridine/pyrrole and sulfone/sulfoxide/ thiophene, respectively.  The resulting macromolecular planar structure model of Linhua coal com‐ prise aromatic clusters, including one benzene, six naphthalene, two phenanthrene, two anthracene,  one quaternary aromatic, one five-membered aromatic ring, one pyridine, one pyrrole, and one thio‐ phene, with the molecular formula C H O N S .  Molecular mechanics and molecular dynamics opti‐ mization using Material Studio software result in an aggregated molecular model of Linhua coal.  The  validity of the model was confirmed by comparing predicted density, pore characteristics, and meth‐ ane adsorption with experimental measurements.