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.

中文翻译：

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变压吸附过程中一步乙烯纯化的金属有机骨架的多尺度筛选


从 C2 烃混合物中纯化聚合物级 (99.9%) C2H4 在工业上很重要，但具有挑战性。低温蒸馏是能源密集型的。最近，使用金属有机骨架（MOF）作为吸附剂的变压/真空吸附（P/VSA）工艺作为一种替代技术越来越受到人们的关注。提出了一种多尺度分层框架，通过结合基于属性的材料筛选和基于模型的工艺优化来选择有前景的 MOF 并设计合适的 P/VSA 工艺。利用这个框架，我们成功地鉴定了七种有前景的一步式 C2H4 纯化 MOF，它们在 C2H4 纯度和 5/90/5 C2H2/C2H4/C2H6 进料混合物的回收率方面均优于基准 TJT-100。其中，OFUCAV 的 C2H4 生产率最高，为 0.158 mol/m3/s，而 JAVTAC 的能耗最低，为 42.76 kWh/吨。与低温蒸馏相比，后者可以节省 80% 的能源消耗。此外，这两种 P/VSA 工艺在响应进料流成分波动时表现出非常高的鲁棒性。