Effects of moisture on methane desorption characteristics of the Zhaozhuang coal: experiment and molecular simulation

Coal and gas outbursts have occurred in the Zhaozhuang coal mine (a high gas coal mine) since its construction, and these outbursts pose a great threat to lives and property. Therefore, the combination of methane desorption experiments and molecular simulations was adopted to investigate the effects of moisture on the methane desorption characteristics of the Zhaozhuang coal, and the microscopic mechanism was analyzed in this paper. The aim of this work is to provide a method for predicting the effect of moisture on coal seam methane desorption, and quantitatively evaluating the control effect of hydraulic measures on coal and gas outbursts from a molecular perspective. The experimental data (methane desorption amount) were measured under various adsorption equilibrium pressures (0.3 MPa, 0.4 MPa, and 0.5 MPa) and moisture contents (0%, 5%, and 9.8%). Based on the Zhaozhuang coal molecular model, the molecular simulation process was conducted using Materials studio software, which can better match the experimental conditions by setting various pressure parameters (0.3 MPa, 0.4 MPa, and 0.5 MPa) and calculating various numbers of H2O molecules (0, 8, and 16) on the coal molecule. The results show that methane desorption decreases with the increasing moisture content in the experiment. The number of CH4 molecules adsorbed on the coal molecule decreases with the increasing number of H2O molecules in the simulation. This phenomenon can be explained by the competitive adsorption between CH4 and H2O molecule: the interaction between coal molecule and H2O molecules is stronger. The affinity between CH4 molecules and the coal molecule is reduced, and CH4 molecules are less aggregated around the coal molecule because of the presence of H2O molecules.