选择性
膜
分子动力学
离子液体
分子
扩散
吸附
化学工程
化学物理
离子键合
气体分离
复合数
促进扩散
化学
微观结构
材料科学
离子
物理化学
计算化学
结晶学
有机化学
热力学
复合材料
催化作用
工程类
物理
生物化学
作者
Tianhao Yu,Qiong Cai,Guoping Lian,Lei Liu
标识
DOI:10.1016/j.memsci.2021.120117
摘要
The utilisation of ZIF-8 membrane with encapsulated ionic liquids ([email protected] composite membrane) has been demonstrated as one of the most efficient approaches for CO2/CH4 separation. However, compared to pure ZIF-8 membrane, the mechanisms behind the CO2/CH4 selectivity enhancement caused by the encapsulation of ILs still remain indistinct. Here, molecular dynamics (MD) simulations have been performed to investigate the separation and diffusion of gas molecules in the [email protected] The simulated results show that the selectivity enhancement is because the adsorbed CO2/CH4 ratio has been increased when ILs are encapsulated into ZIF-8. Detailed analysis indicates that the diffusion of CO2/CH4 molecules follows three different pathways of the hexagonal microstructure of [email protected] composite, of which the route to the nearest composite cells (route I) has the highest possibility, and gives the smallest mean diffusion displacement. Lastly, the effect of CO2/CH4 ratio in the initial gas mixture has been explored, and we found that CO2/CH4 selectivity is related to the concentration of CO2, where three regions with different slopes have been classified.
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