Construction of molecular structure model of bituminous coal and study on adsorption characteristics of CH and CH.

The abandoned coal in goaf will adsorb the gases ethylene (CH) and acetylene (CH) produced by coal oxidation, which makes the concentration data of the indicator gas inaccurate. Therefore, the adsorption law of coal and CH and CH gas is explored. The macromolecular structure model of coal was established and optimized by simulation, and the gas adsorption process was simulated by means of grand canonical Monte Carlo method. The adsorption quantities and adsorption sites of single component and binary component gases CH and CH in coal under different temperatures and pressures were analyzed. The results show that the molecular formula of S7 and W12 coal samples is CHONS and CHONS, respectively. When CH and CH are adsorbed at the same temperature, the adsorption pressure is positively correlated with the adsorption capacity, and the adsorption capacity increases rapidly with the increase of pressure, and then tends to be flat. With the same pressure, the adsorption capacity of CH and CH is unfavorable with the increase of temperature. The adsorption sites of CH are more than those of CH. When CH and CH gas are used as indicator gases alone, they will be adsorbed by the left coal in the goaf, which makes the on-site monitoring gas concentration data inaccurate, resulting in the delay of the early warning time to a certain extent.