Construction of molecular structure and active site analysis of Zichang coking coal: experimental and computational study.

In the study, the structural parameters of Zichang (ZC) coking coal from northern Shaanxi Province were examined. A theoretical calculation was employed to build a molecular structure model for ZC coal, as well as applying principles of quantum chemistry, the prediction of NMR spectrogram and density for the model was achieved, and the molecular chemical formula was CHON. The molecular structure optimization and annealing kinetics calculations are based on molecular mechanics (MM) and molecular dynamics (MD). Subsequently, a representative simplified model was constructed using the aromatic structure as the fundamental unit. On this foundation, the electrostatic potential (ESP), atomic charge distribution, and energy level orbitals were analyzed for this simplified model. The outcomes of this research can serve as an essential guide for determining the reaction order of the active categories during the low-temperature oxidation process for ZC coking coal.