Simulation of the interaction of methane, carbon dioxide and coal

Gas adsorption has an important influence on gas flow in a coal body. Research on the characteristics of coal and gas adsorption is the theoretical basis for studying gas flow in coal. In this paper, the interaction between methane, carbon dioxide and surface molecules of anthracite was simulated using the quantum chemistry method. Adsorption energy and adsorption configurations of different quantities of gas molecules absorbed on the coal surface were calculated. The results show that adsorption between coal and the two kinds of gas molecules is a physical adsorption process and there is an optimal configuration. Gas molecules are more easily adsorbed in the hydroxyl-containing side chain, while it is difficult for them to be adsorbed at the position of the benzene ring. Besides, carbon dioxide molecules are more readily adsorbed on the coal surface than methane molecules. The findings have an important significance in revealing the nature of gas adsorption in coal.