Molecular Model Construction of the Dense Medium Component Scaffold in Coal for Molecular Aggregate Simulation

Coal as an important fossil energy has been comprehensively studied in terms of its structure, reactivity, and application. However, there are few publications reported about the formation mechanism of coal. In order to explore the molecular mechanism of the formation of the dense medium component (DMC) aggregate, which is extracted from coal, the molecular model of the DMC scaffold (DMC-S) was constructed based on a number of X-ray photoelectron spectroscopy, ¹³C NMR, and ultimate analysis. Then, DMC-S was further optimized, and the periodic boundary condition was added for molecular mechanics and molecular dynamics simulation. The DMC-S molecule model with a density of 1.05 g/cm³ and a different number of unit cells was obtained after the aforementioned experiments and simulations. When the unit cell contained 12 DMC-S molecules, the absolute value of electrostatic energy significantly increased and the peripheral branch chains in DMC-S interlaced with each other, forming a compact aggregate. The density and macrosize calculated values are all slightly lower than the true relative values because the presence of minerals or small molecules was not included in the model construction. Despite some unavoidable defects, the comparison between the simulated and experimental results validates the DMC-S aggregate model and lays a solid foundation for an in-depth study of DMC and its reactivity.