Multiscale screening of metal‐organic frameworks for one‐step ethylene purification in pressure‐swing adsorption processes

Purification of polymer‐grade (99.9%) C 2 H 4 from C 2 hydrocarbon mixture is industrially important but challenging. Cryogenic distillation is energy intensive. Recently, pressure/vacuum swing adsorption (P/VSA) processes using metal‐organic frameworks (MOFs) as adsorbents have been attracting increasing attention as an alternative technology. A multiscale hierarchical framework is proposed to select promising MOFs and design suitable P/VSA processes by combining property‐based material screening and model‐based process optimization. Using this framework, we successfully identified seven promising one‐step C 2 H 4 purification MOFs that outperformed the benchmark TJT‐100 in both C 2 H 4 purity and recovery for the 5/90/5 C 2 H 2 /C 2 H 4 /C 2 H 6 feed mixture. Among them, OFUCAV exhibited the highest C 2 H 4 productivity of 0.158 mol/m 3 /s while JAVTAC demonstrated the lowest energy consumption of 42.76 kWh/tonne. The latter can potentially save 80% of the energy consumption compared to cryogenic distillation. Moreover, these two P/VSA processes show very high robustness in response to composition fluctuations in the feed stream.