CH_4和H_2分子在金属有机骨架(ZIF-8)材料中的吸附性能模拟

Simulation of CH_4 and H_2 adsorption in metal-organic framework (ZIF-8) materials

在Visual Studio 2010平台上,开发了界面友好、使用方便的巨正则蒙特卡罗(grand canonical Monte Carlo,GCMC)软件包。通过模拟CH_4和H_2分子在一种金属有机骨架(ZIF-8)材料中的吸附性能,发现在使用现有力场参数的情况下,二者的吸附量均出现低估的现象。使用本模型对骨架力场参数进行优化后再应用到GCMC模拟方法中,结果表明,使用优化后的力场参数模拟得到的吸附数据与实验值吻合,本文开发的模型较为可靠,具有应用到大多数有机骨架材料吸附性能预测中的潜能。

This study developed a software package with friendly interface basing on Visual Studio 2010 platform to perform the grand canonical Monte Carlo （GCMC） adsorption calculation Using this package, we calculated the adsorption properties of CH4and H2 molecules in metal organic framework （ZIF-8） and found that the adsorption capacity of the two elements was underesti-mated in the case of using the existing force field parameters. Then, the parameters of the skeleton force field were optimized to use the GCMC simulation method. The results show that the adsorption data obtained by the optimized force field parameters are in agreement with the experimental results. The model developed in this paper is reliable and has the potential to be applied to the prediction of the adsorption performance of more porous materials.