中文摘要：

使用巨正则系综蒙特·卡洛（GCMC）方法以及TEAM力场参数考察了H2和CO2分子在IRMOF-1和IRMOF-16两种晶体材料中的吸附性质,用统计涨落理论计算了客体分子的吸附热,并分析了柔性骨架和刚性骨架对客体分子吸附性质的影响.计算表明,柔性和刚性骨架对吸附量和吸附热影响可以忽略.客体分子的体积吸附量在IRMOF-1中更大,重量吸附量在IRMOF-16中更大.IRMOF-16的吸附热小于IRMOF-1.这些结论都与前人的实验及理论研究相吻合.

英文摘要：

The adsorption properties of He and CO2 on IRMOF-1 and IRMOF-16 crystals using grand canonical Monte Carlo （GCMC） method and TEAM force field parameters were investigated. The isosteric heat of adsorption for guest molecule was calculated by statistical fluctuation theory. The effect of flexible and rigid frameworks on adsorption properties was studied. Simulation results suggested that effect of flexible and rigid frameworks on adsorption capacity and heat was negligible. The volumetric adsorption capacity of guest molecule in IRMOF-1 turned out to be higher than that in IRMOF-16, but the gravimetric adsorption capacity in IRMOF-1 was lower. The calculated isosteric heat for IRMOF-16 was lower than that for IRMOF-1. All results were in line with the previous experimental and theoretical studies.