Structural Model Construction and Optimal Characterization of High-Volatile Bituminous Coal Molecules

The structural characteristics of coal at the molecular level are important for its efficient use. Bituminous coal from the Baozigou Coal Mine is investigated, using elemental analysis, C-13 nuclear magnetic resonance, X-ray photoelectron spectroscopy, and Fourier transform infrared. The molecular structure was determined. The aromatic compounds of bituminous coal molecules are primarily two- and three-ring structures, and the aliphatic structures are primarily in the form of methyl, ethyl side chains, and naphthenic hydrocarbons. The ratio of aromatic bridge carbon to peripheral carbon in the molecular structure is 0.279. Oxygen atoms in the form of carbonyl, phenolic hydroxyl and C-O, and nitrogen atoms in pyrroles. Thus, the average structure model of bituminous coal macro-molecules was constructed; the molecular formula was C169H128O10N2S, and the molecular weight was 2378. The aromatic structural units in the macromolecular structure of coal include four naphthalenes, three anthracenes, two tetracenes, and heteroatoms in the form of three carbonyl groups, one phenolic hydroxyl group, one pyrrole, and one pyridine. The structure optimization and annealing kinetic simulation of a single macromolecular structure model were performed. Chemical bonds such as bridge bonds and aliphatic bonds were found to be twisted, and pi-pi interactions between the aromatic sheets in the molecule produced adjacent aromatic sheets. This arrangement tends to be approximately parallel, and the total energy decreases from 6713.401 to 2667.595 kJ/mol, among which the bond stretching energy and van der Waals energy dominate. We used 20 bituminous coal macromolecular models to construct aggregated structural models. After optimization by molecular dynamics simulation, the macromolecules were constrained by the surrounding molecules, and the sheet-like aromatic carbon structures that were originally approximately parallel were distorted. The macromolecular structure model of bituminous coal constructed in this study provides a theoretical model basis for the optimal surfactant.

Automated summary

The structural characteristics of bituminous coal were investigated at the molecular level, revealing that aromatic compounds primarily consist of two- and three-ring structures, while aliphatic structures are mainly found in the form of methyl, ethyl side chains, and naphthenic hydrocarbons. A molecular model of bituminous coal was constructed and optimized, and the energy contribution of bond stretching and van der Waals interactions was found to be significant. These findings provide a theoretical basis for the efficient use of bituminous coal and the optimization of surfactant design.