This study aimed to investigate the methane adsorption–diffusion problem in coal seams containing hydrogen sulfide. Molecular simulations and Materials Studio software were used to study the difference in behavior between hydrogen sulfide and methane adsorption, as well as the effect of hydrogen sulfide on methane adsorption–diffusion behavior in coal seams. Comprehensive data were obtained on the influence of hydrogen sulfide on methane’s adsorption amount, probability density distribution, interaction energy, and diffusion coefficient during the adsorption. The results showed that as the hydrogen sulfide content increased from 0 to 1.9%, porosity decreased from 14.41% to 11.25%, representing a 21.93% reduction. When methane and hydrogen sulfide were adsorbed in the coal seam, the adsorption amount of hydrogen sulfide was notably higher, with an adsorption heat of 38.25 kJ/mol, which is 24.65 kJ/mol greater than that for methane. An increase in the hydrogen sulfide content caused several adverse effects, including a decrease in methane’s adsorption amount, Langmuir adsorption constant, and number of available adsorption sites within bituminous coal. Furthermore, the interaction energy and diffusion coefficient of methane molecules diminished during adsorption.

中文翻译：

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含硫化氢煤层中甲烷吸附和扩散行为的研究


本研究旨在研究含硫化氢煤层中的甲烷吸附-扩散问题。分子模拟和 Materials Studio 软件用于研究硫化氢和甲烷吸附之间的行为差异，以及硫化氢对煤层中甲烷吸附-扩散行为的影响。获得了硫化氢对吸附过程中甲烷吸附量、概率密度分布、相互作用能和扩散系数影响的综合数据。结果表明，随着硫化氢含量从 0 增加到 1.9%，孔隙率从 14.41% 降低到 11.25%，降低 21.93%。当甲烷和硫化氢吸附在煤层中时，硫化氢的吸附量明显较高，吸附热为 38.25 kJ/mol，比甲烷大 24.65 kJ/mol。硫化氢含量的增加引起了多种不利影响，包括甲烷吸附量、Langmuir 吸附常数和烟煤中可用吸附位点数量的减少。此外，甲烷分子在吸附过程中的相互作用能和扩散系数降低。