Molecular Model Construction and Study of Gas Adsorption of Zhaozhuang Coal

Many gas emission accidents have occurred in the Zhaozhuang coal mine in recent years, so an experiment and simulation study on Zhaozhuang coal adsorption of gas were conducted to explore the adsorption mechanism to allow for the prediction and prevention of gas accidents. The Zhaozhuang coal molecular model was constructed based on a proximate analysis, ultimate analysis, X-ray photoelectron spectroscopy (XPS), and solid-state 13C nuclear magnetic resonance spectroscopy (NMR). Molecular mechanics (MM) and molecular dynamics (MD) were applied to optimize the chemical structure model of the coal molecule, and the periodic boundary condition was added via the relationship between energy and density. The adsorption behavior of methane in a single coal molecule was studied using the Grand Canonical Monte Carlo (GCMC) method. The experimental method was used to study the adsorption of gas from Zhaozhuang coal. The results show that the aromatic compounds mainly exist in the form of a benzene ring; the aliphati...