Abstract
ABSTRACT The adsorption of gases released during coal oxidation have a significant impact on the accuracy of CSC prediction. However, there are few research on the adsorption of C2H4 and C2H6 by coal. Therefore, the adsorption characteristics of N2/CO2/C2H4/C2H6 released during the spontaneous combustion of bituminous coal were investigated by programmed heating experiment and molecular simulation. The results showed that the low-volatile coal exhibited a higher adsorption capacity for CO2, N2, and C2H4 compared to high-volatile coal. The sequence of adsorption capacity for both low-volatile coal and High-volatile coal was CO2 > C2H6. The electrostatic potential of oxygen functional groups was ranked as follows: Ph-OH > Ph-COOH > R-COOH > R-OH. The interaction energy of gases at the -COOH position was greater than that at the -OH position, indicating that -COOH is more likely to provide adsorption sites for gases.
Published Version
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