煤吸附气体的量子化学特性及其应用

Quantum Chemistry Characteristics of Coal Adsorbing Gas and Their Applications

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。

Aiming at the problems in the mechanism interpretation on coal adsorption difference and in the description of the adsorption characteristics of super-low rank and super-high rank coals using Langmuir adsorption model, we adopted the means of quantum chemistry ab initio calculation combined with the isothermal adsorption test. It indicates that the mechanism of coal adsorption difference is mainly controlled by the adsorption interaction energy between coal surface macromolecule and gas molecule, the lower of the adsorption energy,the stronger of the adsorption,and the larger of the adsorption amount. We simplified the De Bore adsorption model based on the calculation results of quantum chemistry,and put forward a new adsorption model. It is suitable for describing the whole ranks coal adsorption, and has a wider suitable scope than the Langmuir model.