Construction of Pingdingshan coal molecular model based on FT-IR and 13C-NMR

化学 芳香性 碳纤维 碳-13核磁共振 分子 吸附 分子动力学 等温过程 有机化学 计算化学 物理化学 热力学 材料科学 复合数 复合材料 物理
作者
Wei Zha,Lin Baiquan,Tong Liu
出处
期刊:Journal of Molecular Structure [Elsevier BV]
卷期号:1262: 132992-132992 被引量:38
标识
DOI:10.1016/j.molstruc.2022.132992
摘要

To construct a molecular model of coal and study the adsorption characteristics from the perspective of microscopic molecules, the microstructure of coal samples from Pingdingshan mining area in China was studied by means of Fourier transform infrared spectroscopy (FT-IR) and carbon-13 nuclear magnetic resonance spectroscopy (13C-NMR). The coal mainly possesses an aromatic molecular structure with fa (aromaticity), faH and XBP (the ratio of aromatic bridge carbon to surrounding carbon) being 0.86, 0.29 and 0.54, respectively. According to the results, the aromatic structure, with a high degree of condensation, is mainly dominated by pyrene and chrysene, while the aliphatic structure is mainly composed of methyl and methylene whose ratio is about 0.52. Furthermore, it contains a small amount of oxygen-containing functional groups such as carbonyl group, phenolic hydroxyl group and ether bond. In light of the above-mentioned molecular structure characteristics, the periodic structure model of Pingdingshan coal with the molecular formula C108H71O4N was constructed based on molecular mechanics and molecular dynamics by using the Materials Studio software. The model has a density of 1.3 g/cm3, a porosity of 4.1% and a specific surface area of 614.5 m2/g, faithfully reflecting the structural information of coal sample. Moreover, methane isothermal adsorption curves were simulated by the model at the temperatures of 318, 333 and 348 K. The experimentally measured and simulated isothermal methane adsorption curves both exhibit an error of smaller than 5% under high pressure. The results verify rationality and accuracy of the model structure. The study provides a model basis for further research on coal on the microscopic level.
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