Sulfur groups are very susceptible to adsorption onto coking coal. In this study, three major organic sulfides of coking coal were extracted and identified by experiments. Then, coal molecules containing sulfide groups were respectively constructed via simulation. The adsorption isotherm curves of methane under different moisture contents were created. The experimental results show that thiophanthren, methyl-dibenzothiophene and dimethyl-naphthothiophene are the main organic sulfides found in coking coal. The simulation results indicate that the presence of moisture will cause the methane adsorption capacity to decrease sharply, which is mainly affected by the H/C ratio. With increasing of moisture content, the adsorption capacity of water molecules to coal molecules is stronger than that of methane molecules. The heat of methane adsorption, meanwhile, has no obvious relationship with moisture contents, but is mainly affected by S/C ratio. The adsorption heat of coal with an appreciable moisture content is less than that of coal without moisture. When the moisture content reaches a certain limit value (4%), its influence on the heat of methane adsorption is very small. The order of the heat of methane adsorption is dense medium component (DMC) > heavy component (HC) ＞ loose medium component (LMC). Water molecules easily combine with the chemical bonds on the surface of coal molecules and the hydrophilic functional groups inside. The heat of adsorption is mainly influenced by differences in the degree of coalification, but not by the various components extracted. When water is present, the adsorption capacity of methane is reduced to some extent, causing the adsorption system to methane coal molecules to reach equilibrium and release less heat. The results of this study were offer a quantitative understanding of the adsorption and thermodynamic properties of coal molecules with complex structures after extraction.

硫基团非常容易吸附到焦煤上。本研究通过实验提取和鉴定了焦煤中的三种主要有机硫化物。然后，通过模拟分别构建了含有硫化物基团的煤分子。绘制了不同含水量下甲烷的吸附等温线曲线。实验结果表明，噻吩、甲基二苯并噻吩和二甲基萘并噻吩是焦煤中发现的主要有机硫化物。模拟结果表明，水分的存在会导致甲烷吸附量急剧下降，主要受H/C比的影响。随着含水量的增加，水分子对煤分子的吸附能力强于甲烷分子。甲烷吸附热，同时，与含水率无明显关系，主要受 S/C 比影响。含水量较大的煤的吸附热小于不含水分的煤。当水分含量达到一定的极限值（4%）时，其对甲烷吸附热的影响很小。甲烷吸附热的顺序是重介质组分（DMC）>重组分（HC）>松散介质组分（LMC）。水分子很容易与煤分子表面的化学键和内部的亲水性官能团结合。吸附热主要受煤化程度差异的影响，而不受提取的各种组分的影响。当有水存在时，甲烷的吸附能力会有所降低，使吸附系统对甲烷煤分子达到平衡并释放较少的热量。这项研究的结果提供了对提取后具有复杂结构的煤分子的吸附和热力学性质的定量理解。