煤中水分对煤吸附甲烷影响机理的理论研究

QUANTUM CHEMICAL STUDY ON COAL SURFACE INTERACTING WITH CH_4 AND H_2O

采用量子化学MP2计算方法,对所建煤表面模型和水、甲烷分子相互作用的不同构型进行了计算,得到了煤与水、甲烷分子最稳定的构型,指出水在煤表面的吸附势阱远大于甲烷,比甲烷更容易吸附于煤表面,据此从微观角度解释了水对甲烷吸附量影响的机理,并通过不同煤样的等温吸附实验,证明了理论计算及推断的正确性。

The interactions of coal surface with CH4 or H2O have been studied by the ab initio quantum chemistry MP2 method. The steady mode of H2O and CH4 on coal surface is found. The adsorption potential energy of H2O is much larger than that of CH4, which indicates that H2O is more easily adsorbed on coal surface. The mechanism of water affecting the methane adsorption capacity is interpreted from the microscopic angle.