Research on the construction and molecular simulation of macromolecular structural model of vitrinite-rich coal and inertinite-rich coal from Xiaobaodang Coal Mine
The macromolecular structure of vitrinite-rich(XV)and inertinite-rich(XI)coal from Xiaobaodang Coal Mine were analyzed by Fourier transform infrared spectroscopy(FTIR),X-ray photoelectron spectroscopy(XPS)and 13 C nuclear magnetic resonance spectroscopy and other methods.The results show that the oxygen element in Xiaobaodang coal mainly exists in the form of carbonyl,ether bond,ether hydrogen bond and hydroxycyclic hydrogen bond,the content of carbonyl oxygen in XI structure is higher than that in XV structure.The nitrogen element mainly exists in the form of pyridine nitrogen(N-6)and pyrrole nitrogen(N-5),the XPS S(2p)spectrum signal is extremely weak,and the occurrence form of sulfur is not considered when constructing the average structure model.The aromatic carbon ratios of XV and XI are 57.91％and 66.02％,the ratios of aromatic ring bridge carbon to peripheral carbon of XV and XI are 0.17 and 0.33,the ratios of aliphatic carbon and aromatic carbon of XV and XI are 0.97 and 0.71,respectively.XV contains more chain or ring fat structures than XI,the aromatic nucleus in XV structure is mainly benzene and naphthalene,with an average size of 0.448 nm and an average number of condensed rings of 2.68.The aromatic nucleus in the XI structure is dominated by naphthalene and anthracene,with an average size of 0.676 nm and an average number of condensed rings of 3.03.The molecular formulas of the two coal macromolecular structures were C170H150 O40N2 and C192H136O37N2,respectively.The molecular structure model can be used to further study the mechanism of coal pyrolysis,pore structure evolution and coalbed methane adsorption.
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