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

Purification of polymer‐grade (99.9%) C2H4 from C2 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 C2H4 purification MOFs that outperformed the benchmark TJT‐100 in both C2H4 purity and recovery for the 5/90/5 C2H2/C2H4/C2H6 feed mixture. Among them, OFUCAV exhibited the highest C2H4 productivity of 0.158 mol/m3/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. [ABSTRACT FROM AUTHOR]