霍林河低阶煤分子结构模型构建

Construction of molecular structure model oflow rank coal in Huolinhe

分子模拟能够从分子层面探究煤的分子结构特征,对煤炭进一步加工利用和高效转化具有重要意义。选取霍林河低阶煤(HLH)样为研究对象,采用工业分析元素分析、FTIR和13C固体核磁共振光谱等分析技术,获得霍林河低阶煤的结构参数信息。结果表明,HLH煤的桥周比为0.258,芳香度为39.61%,芳香环取代基数量主要为4。芳香结构主要是苯、萘和菲,脂肪碳结构以环状为主。依据分析结果构建出煤的分子式为C194H150O40N2,分子量为3149.25。煤的大分子结构中芳香结构单元包括1个苯环,2个萘,3个菲。氮原子包括1个吡啶,1个吡咯。通过模拟软件构建了煤分子结构模型并对分子结构模型进行优化,优化后的模型能量显著降低,结构更加稳定。

Molecular simulation can explore the molecular structure characteristics of coal from thmolecular level,which is of great significance for the further processing and utilization of coal and efficient transformation.Huolinhe low-rank coal(HLH)sample was selected as the research object,and the structural parameter information of Huolinhe low-rank coal was obtained by industrial analysis element analysis,FTIR and 13C solid nuclear magnetic resonance spectroscopy.The results show that the bridge cycle ratio of HLH coal is 0.258,the aromaticity is 39.61%,and the number of aromatic ring substituents is mainly 4.The aromatic structure is mainly benzene,naphthalene and phenanthrene,and the fatty carbon structure is mainly ring.The molecular formula of coal is C194H150O40N2 and the molecular weight is 3149.25.In the macromolecular structure of coal,the aromatic structural units include 1 benzene ring,2 naphthalene and 3 phenanthrene.Nitrogen atoms include 1 pyridine and 1 pyrrole.Through simulation software,the molecular structure model of coal is constructed and optimized.After optimization,the energy of the model was significantly reduced and the structure was more stable.