In order to effectively control the problem of coal dust pollution in Tiandi Wangpo coal mine, the composition and structural characterization of dust in Tiandi Wangpo Coal mine were accurately analyzed through experiments. The elemental content, surface functional group parameters, aromatic structure composition and fat structure distribution of coal samples were determined by elemental analysis, fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy and solid state nuclear magnetic resonance carbon spectroscopy, etc. The molecular structure model of anthracite was constructed and optimized. The results show that the molecular structure formula of Tiandi Wangpo anthracite is C191H124O14N2S1, and the total molecular weight is 2700. After geometric optimization and annealing relaxation, the minimum energy three-dimensional structure model of anthracite was obtained. It was provided that a basis for the construction of coal molecular model, and guidance for the treatment of anthracite dust in Tiandi Wangpo.
郝晋辉1，王林芝1，宋 军1，周锦文1，高志宏1，李 琪1，刘慧军1，李兆森1，葛少成2，张 政2. 难浸润无烟煤分子模型构建[J]. 煤炭与化工, 2024, 47(9): 146-156.
Hao Jinhui1, Wang Linzhi1, Song Jun1, Zhou Jinwen1, Gao Zhihong1, Li Qi1, Liu Huijun1,. Construction of molecular model of refractory anthracite. CCI, 2024, 47(9): 146-156.
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