CH4在不同MOFs材料中的吸附储能分子模拟

Molecular Simulation of Adsorption Energy Storage of CH4 in Different MOFs Materials

利用流体分子在金属-有机骨架材料固体表面吸附分离过程中热能与表面能的相互转化,可以提高循环工质的换热量和能源利用效率。采用分子模拟的方法开展了CH4在MOF-5,MOF-74以及UIO-66中的吸附储能研究。结果表明:在温度和压强相同的情况下,MOF-5对CH4的吸附能力最强,同时解吸附热也最大;在温差和MOFs材料质量分数相同的情况下,MOF-5对CH4的储能提高率最大。因此,三种材料中,MOF-5最适合用来吸附CH4分子。

It has been proved that by using the mutual conversion between thermal energy and surface energy,during adsorption and desorption in the metal-organic framework materials solid surface,the heat exchange capacity and energy utilization efficiency of fluid molecules could be significantly improved.In this paper,the study of thermal energy storage of CH4 in MOF-5,MOF-74 and UIO-66 was carried out by molecular simulation.The results shows that the MOF-5 owns the strongest adsorption capacity for CH4 at the same temperature and pressure,as well as the largest desorption heat.Under the same temperature difference and MOFs material mass fraction,the MOF-5 possess the most thermal energy storage effective for CH4.Therefore,the MOF-5 should be the optimum material for adsorbing CH4 molecules.