Study on carbon monoxide, carbon dioxide and oxygen competitive adsorption properties of bituminous coals

Abstract

In order to clarify the adsorption pattern between coal and CO, CO2 and O2, the competition between CO and CO2 and O2 in coal is studied. Qianjiaying bituminous coal is used as the research object, and the molecular unit parameters are calculated by quantitative analysis method based on the experimental results of Fourier transform infrared spectroscopy (FTIR). The molecular cell structure of Qianjiaying bituminous coal is constructed (C1160H860O80N20). To verify the accuracy of the model, the infrared spectrum of molecules is simulated by quantum chemical calculation, and the calculated results are basically consistent with the experimental results. On this basis, the effects of pressure(0−16 MPa) and temperature(20−60 ℃) on the adsorption of CO, CO2 and O2 by coal are investigated by using the Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) methods. From the experimental results, it can be concluded that the fitted isothermal adsorption curves conformed to the Langmuir equation. Under the same pressure, the adsorption capacity of CO, CO2 and O2 is weaker as the temperature increases. At the same temperature, there is a positive correlation trend between the burial pressure of coal seam and the adsorption amount. The magnitude of adsorption of single gases CO, CO2 and O2 is CO2 > O2 > CO, and CO2 can reach saturation adsorption state in the first. The competitive adsorption results of binary gases show that the adsorption selectivity of CO2/CO has obvious advantages in low-pressure or shallow buried coal seams. However, the adsorption selectivity of O2/CO did not change significantly with the change of pressure. The competitive adsorption capacity of CO2 is greater than that of CO, and the adsorption capacity of CO2 decreases with the increase of CO concentration; The competitive adsorption of O2 is greater than CO when the ratio of CO to O2 molar concentration is ≤ 1, but the adsorption of CO is greater than O2 when the molar concentration of CO is much greater than O2. Therefore, the molar concentration of CO is high, which inhibits the adsorption capacity of CO2 and O2. In other words, in bituminous coal seams with high abnormal CO concentration, the effect of using CO2 injection to control fire extinguishing is not significant, so the amount of air leakage from the working face should also be controlled to prevent CO from desorption to the coal body and to ensure that the CO concentration in the well is within the permissible range.

Keywords

• bituminous coal
• competitive adsorption
• molecular simulation
• adsorption characteristics
• molecular structure