Molecular simulation study of microstructural evolution during low-temperature oxidation of coal

In this study, industrial analysis, 13C NMR spectroscopy, X-ray photoelectron spectroscopy (XPS), and in-situ infrared spectroscopy were employed to determine the elemental composition and structure of Tingnan coal. The peak area, pore volume, and specific surface area were used as the main parameters to investigate the structural changes of coal molecules and pore evolution during low-temperature coal oxidation, using an automated surface area and pore size analyzer. The analysis revealed that with increasing oxidation degree, the CH groups in the aromatic structure gradually decreased, while the total content of oxygen-containing functional groups such as alcohols, phenols, carboxyls, and carbonyls remained relatively constant. However, the relative content of hydroxyl groups and ether linkages increased with increasing oxidation temperature. Additionally, coals with different oxidation degrees exhibited well-developed micropores, and the specific surface area gradually decreased while the pore size increased with temperature. Molecular models of Tingnan coal in its original state and oxidized at temperatures of 50 °C, 70 °C, and 110 °C were constructed using Materials Studio software. Based on these models, pores with diameters of 2.79 nm, 3.07 nm, 3.07 nm, and 3.11 nm and a length of 4.5 nm were constructed using the coal molecular structure as the pore walls.