CH₄在不同MOFs 材料中的吸附储能分子模拟
张佳伟
（中国华电集团有限公司华电电力科学研究院有限公司，浙江 杭州 310000）
摘要： 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。
关键词： CH₄；MOFs；吸附；储能；分子模拟
中图分类号： TK02     文献标志码： A     文章编号： 2095-0802-(2020)12-0042-05
Molecular Simulation of Adsorption Energy Storage of CH₄ in Different MOFs Materials
ZHANG Jiawei
(Huadian Electric Power Research Institute Co., Ltd., China Huadian Co., Ltd., Hangzhou 310000, Zhejiang, China)
Abstract: 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. Key words: CH₄; MOFs; adsorption; thermal energy storage; molecular simulation