Abstract
In order to study the adsorption characteristics of H(2)S, CH(4) and N(2) by coal under different conditions, the new macromolecular structure model of Dongqu No. 2 was constructed, and the grand canonical Monte Carlo (GCMC) method was used to simulate the adsorption process of three types of gases in coal. The dependence of adsorption capacity of coal on its temperature, pressure and moisture content was analyzed. The results show that with the increase of pressure and temperature, adsorption isotherms of all the three gases follow Langmuir model. For pressure greater than 2 MPa, the influence of temperature on adsorption capacity was greater than that of pressure. With rise in temperature, the decrease in rate of H(2)S adsorption was least and drops in the heat of adsorption of H(2)S most. This indicates that the adsorption of H(2)S on coal is more stable than those of CH(4) and N(2). As the water content of coal increased, its adsorption capacity for the present three gases decreased linearly, and the capacity for H(2)S (1.77 mmol/g) changed the most. The reduction of free volume linearly and preferential occupation of adsorption sites by water molecules are the main reasons for the highest change in the adsorbed amount of H(2)S gas.