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To deeply understand the competitive adsorption characteristics of O2/CH4 gas mixtures on the coal surface, the pore distribution and chemical structure of the coal surface were analyzed using the Grand Canonical Monte Carlo(GCMC) method. Molecular simulation was used to investigate adsorption capacity and heat variations during the competitive adsorption of O2/CH4 gas mixtures under varying concentrations, pressures, and temperatures. Moreover, the competitive adsorption mechanism of O2/CH4 gas mixtures on the coal surface was revealed by adsorption selectivity. The results indicated that the isothermal adsorption curves were identical when the concentration ratio of O2 to CH4 was 7/3. The integrated adsorption heat under different conditions was approximately 19.5-20.0 J/g for O2 and 24.0-24.8 J/g for CH4. When the concentration ratio of O2 to CH4 ranged between 7/3 and 2/8, the integrated adsorption heat of O2 was higher than that of CH4. The increased temperature decreased the adsorption capacity of both gases but increased the adsorption selectivity of O2 to CH4. Moreover, the effect of gas pressure on competitive adsorption weakened with pressure increase. CH4 adsorbed faster than O2 under low gas pressures, and CH4 reached saturation adsorption earlier than O2 when the total pressure increased. When the O2 concentration in the gas mixtures increased, the adsorption selectivity of O2 for CH4 decreased. However, CH4 consistently showed higher adsorption competitiveness than O2.
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| 科 Family | 属数 Number of genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) | 属 Genus | 种数 Number of species | 占总种数比例 Percentage of total species (%) |
|---|---|---|---|---|---|---|
| 鹅膏菌科Amanitaceae | 2 | 11 | 5.26 | 鹅膏菌属 Amanita | 10 | 4.78 |
| 小菇科 Mycenaceae | 2 | 12 | 5.74 | 丝盖伞属 Inocybe | 5 | 2.39 |
| 多孔菌科 Polyporaceae | 8 | 14 | 6.70 | 蜡蘑属 Laccaria | 5 | 2.39 |
| 红菇科 Russulaceae | 3 | 23 | 11.00 | 小皮伞属 Marasmius | 6 | 2.87 |
| 小菇属 Mycena | 11 | 5.26 | ||||
| 光柄菇属 Pluteus | 5 | 2.39 | ||||
| 红菇属 Russula | 17 | 8.13 | ||||
| 栓菌属 Trametes | 5 | 2.39 |
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