Study on the Spectral Characteristics and Chemical Structure of Taixi Anthracite

Abstract

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, 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.

Keywords: Keywords: Taixi anthracite, Structural characterization, Molecular structure model, Aggregation state model, Macromolecule simulation；Aggregation structure