Construction of a macromolecular structural model of Chinese lignite and analysis of its low-temperature oxidation behavior

The Xiaolongtan lignite macromolecular structure model is shown in figure. The large molecular structure is constructed by using quantum computation combined with experimental results of proximate analysis, ultimate analysis, and infrared and X-ray photoelectron spectroscopy. By analyzing the bond lengths in the model molecule, the evolution law for the active structure of lignite can be predicted for the process of low-temperature oxidation.55