Abstract
Elemental analysis, 13C nuclear magnetic resonance (NMR) spectroscopy, X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR), combined with Grand Canonical ensemble Monte Carlo (GCMC) simulations and energy minimizations were used to establish the molecular structure model of middle-high coal rank accurately. The three-dimensional molecular structure models of middle-high coal rank (from the No. 6 Mine of Pingdingshan (PDS) Mining Area and the No. 4 Mine of Hebi (HB) Mining Area in Henan Province, Xiegou (XG) Mine, Changping (CP) Mine, and Sihe (SH) Mine in Shanxi Province, China) were optimized and constructed. The results showed that the structural arrangement is more orderly and compact with the increase of coal rank. The established molecular formulae for PDS, HB, XG, CP, and SH are respectively C69H43NO3, C166H93N3O8, C191H125N3O7, C169H105N3O7, and C221H123N3O7.
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