在介观假设的基础上,设计了掺有金属离子的MOF-5结构模型,将MOF-5框架中的锌离子替换为钙、镁、钴、镍、铜离子,并采用GCMC方法,基于UFF力场,研究掺杂了不同金属粒子在不同浓度下的MOF-5吸附甲烷的能力,并给出了理论解释。结果表明,高浓度的Ca离子掺杂可以使MOF-5吸附甲烷的能力增强,为实验提供了理论指导。 Based on the mesoscopic assumption, the MOF-5 structure model with metal ions is designed to replace the zinc ions in the MOF-5 framework with calcium, magnesium, cobalt, nickel and copper ions. The GCM method and the UF Force fields, the ability of MOF-5 to adsorb methane doped with different metal particles at different concentrations was studied and a theoretical explanation was given. The results show that the high concentration of Ca ion doping MOF-5 can increase the methane adsorption capacity, providing theoretical guidance for the experiment.