Construction of molecular model of refractory anthracite
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.
difficult to infiltrate coal dustelemental analysisfourier transform infrared spectrumX-ray photoelectron spectroscopysolid state nuclear magnetic resonance carbon spectroscopymolecular model construction
万方数据
维普
