CAJ | 학술논문

在介观假设的基础上，用GCMC方法，基于UFF力场，研究了金属有机骨架材料(IRMOF-9)在不同官能团(-NO2,-NH2)和不同金属离子（铝、钙、镁、铜、铁、钴、镍）修饰后对甲烷气体吸附性能的改变，并给出了理论解释。结果表明，官能团-NO2、金属Al的修饰使IRMOF-9对甲烷的吸附能力显著提升，为实验研究提供了理论指导。
재개관가설적기출상，용GCMC방법，기우UFF력장，연구료금속유궤골가재료(IRMOF-9)재불동관능단(-NO2,-NH2)화불동금속리자（려、개、미、동、철、고、얼）수식후대갑완기체흡부성능적개변，병급출료이론해석。결과표명，관능단-NO2、금속Al적수식사IRMOF-9대갑완적흡부능력현저제승，위실험연구제공료이론지도。
Based on the mesoscopic assumption and the Universal Force Field, the Zn2+ ions in metal organic framework (IRMOF-9) are substituted with 7 kinds of metal ions:Al2+, Ca2+, Mg2+, Cu2+, Fe3+, Co2+, Ni2+, with the decoration of two kinds of functional groups (-NO2 ,-NH2) at the same time. It is studied in this paper that how functional groups and metal ions decoration effect the gas-adsorption ability of IRMOF-9 based on the Grand Canonical MonteCarlo simulation. The result shows that the decorations of -NO2 and Al2+ improve the gas-adsorption ability of IRMOF-9 incredibly.