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CO2/CH4 separation using ionic liquids (ILs) encapsulated metal-organicframeworks (MOFs), especially ZIF-8, has shown promise as a new technique forseparating CO2 from CH4. However, the mechanisms behind the high CO2/CH4selectivity of the method remains indistinct. Here we report the progress ofunderstanding the mechanisms from examining the ZIF-8 aperture configurationvariation using DFT and MD simulations. The results indicate that the pristineaperture configuration exhibits the best separation performance, and theaddition of ILs prevents the apertures from large swing (i.e. configurationvariation). Subsequently, the effect of IL viscosity on the layout variationwas investigated. MD simulations also show that the pristine apertureconfiguration is more stabilized by ILs with large viscosity (0-87Cp). Furtherincrease of IL viscosity above 87Cp did not result in noticeable changes in theaperture stability.

Mechanisms behind high CO2/CH4 selectivity using ZIF-8 metal organic frameworks with encapsulated ionic liquids: a computational study