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采用分子力学模拟的方法研究了煤表面分子片段模型与瓦斯气的吸附作用,主要研究了煤表面分子的苯环和侧链对CH4、CO2、N2和O2的吸附作用,得到了吸附能,计算出了在不同位置吸附的概率。研究结果表明,煤表面对CH4、N2和O2的吸附计算结果相似,主要是在苯环上吸附,还存在含N侧链位置的吸附作用;而煤表面对CO2的吸附计算明显的不同,主要在含N侧链位置和含N侧链在同一侧的苯环位置吸附,可能是由于NH与C=O形成了氢键,有待进一步研究。
The adsorption of CH4, CO2, N2 and O2 on the benzene ring and side chain of the coal surface molecules was studied by using the molecular dynamics simulation method to study the adsorption of gas molecules on the coal surface molecular fragment model. The adsorption energy was calculated and calculated Out of the probability of adsorption in different locations. The results show that the adsorption of CH4, N2 and O2 on the coal surface is similar to that of the adsorption on the coal surface, mainly on the benzene ring, but also on the adsorption of N side chains. However, the adsorption of CO2 on coal surface is obviously different, Adsorption at the position of benzene ring containing N side chain and N side chain may be due to the hydrogen bond formed between NH and C═O for further study.