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针对煤吸附气体特征差异的机理解释、以及传统的Langmuir吸附模型描述特低和特高煤阶煤吸附特征存在的问题,采用量子化学从头计算和等温吸附试验相结合的手段进行了深入研究。研究表明,煤吸附气体特征差异的机理主要受煤表面大分子与气体分子之间相互作用的吸附能大小控制,吸附能越低,吸附作用越强,吸附量亦越大;利用量子化学计算结果对De Bore模型方程进行了简化,由此提出了适合于描述全部煤阶煤吸附气体特征的新的吸附模型,该模型比Langmuir吸附模型适用范围更宽。
According to the mechanism explanation of coal adsorption gas characteristics differences and the traditional Langmuir adsorption model to describe the characteristics of coal adsorption characteristics of ultra-low and extra-high coal rank, the combination of ab initio calculation and isothermal adsorption experiments was studied deeply. The results show that the mechanism of the characteristic difference of coal adsorption gas is mainly controlled by the adsorption energy of the interaction between coal surface gas molecules and gas molecules. The lower the adsorption energy is, the stronger the adsorption is and the larger the adsorption capacity is. The quantum chemical calculation results The De Bore model equation is simplified, and a new adsorption model suitable for characterizing the whole coal adsorption gas is proposed. The model is more applicable than the Langmuir adsorption model.