甲烷在不同分子筛中吸附的理论对比研究

摘要

使用巨正则蒙特卡罗方法研究了CH_4分子在MOR和MFI分子筛中的物理吸附行为,主要对比研究了这两种分子筛对CH_4分子在不同温度和压强下的物理吸附量、等量吸附热、分子筛和CH4以及CH_4和CH_4分子之间的相互作用能等物理量.研究结果表明：在所有的温度和压力下,MOR分子筛对CH_4分子的吸附性能均优于相应的MFI分子筛,这表明它是一种比MFI吸附性能更优异的吸附剂材料.从CH_4在这两种分子筛中的等量吸附热随吸附量的变化关系,分子筛和CH_4以及CH_4和CH_4之间的相互作用能分布曲线等角度出发分析了二者有不同吸附行为的原因.%The physisorption properties of CH_4 in MOR and MFI zeolites are studied using the grand canonical Monte Carlo method.Some important physical quantities are obtained,such as adsorption amounts,isosteric heats,interaction energies of zeolite,CH4 molecules, etc.The results show that the physisorption properties of MOR zeolite are superior to those of MFI zeolite in all conditions.The reasons causing such different results between them are analyzed from the interaction energies between zeolites and CH4 molecules, the relationships between isosteric heats and adsorption amounts,etc.