Study on the spectral characteristics and chemical structure of Taixi Anthracite

Abstract

Taixi anthracite is a rare form of coal in both China and the world, characterized by low ash, sulfur, phosphorus, high carbon content, conductivity, and calorific value. Our team employed a solid-phase microwave method [1] to graphitize Taixi anthracite and graft it with natural rubber to create a composite with outstanding properties. However, since the molecular structure of Taixi anthracite was unknown, establishing a molecular model for the reaction becomes crucial for the functionalization of anthracite. In this study, By combining elemental analysis, nuclear magnetic resonance carbon spectroscopy, Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy, the molecular carbon content of Taixi anthracite is 89 %, the XBP value is 0.37, and the chemical formula of the lowest relative molecular weight of Taixi anthracite is C181H77O4NS0.1. The results of computer simulation show that Taixi anthracite is assembled into coal macromolecular structure by 10 molecular structure units of 5 kinds of coal according to 2:1:2:2:3 ratio, and the geometric optimization, annealing simulation and inverse verification are carried out. The aggregation model is established by using X-ray diffraction data and computer simulation techniques.we innovatively constructed five groups of macromolecular structure units of Taixi anthracite to characterize the results and simulate the minimum energy configuration of single chains and aggregate states. This research provides a molecular-level theoretical basis for the functionalization of Taixi anthracite.