A two-step integrated metal-organic framework (MOF) and pressure/vacuum swing adsorption (P/VSA) process design has been recently established for gas separation. In the first step, selected MOF descriptors and process operating conditions are simultaneously optimized to maximize the process performance. Based on the obtained results, the second step (i.e., MOF matching) is addressed and exemplified by propene/propane separation in this work. Computational MOF synthesis and screening are explicitly carried out to find new advanced material candidates for enhancing the separation process efficiency. First, model-based property-performance relationships are developed for fast MOF screening. Then, MOF building blocks are extracted from 471 MOFs contained in the Computation-Ready Experimental (CoRE) MOF database. With these building blocks, 45,472 hypothetical MOFs are created. After model-based and molecular simulation-based screening, six candidates are left and sent to P/VSA process optimization. Finally, three candidates are found to meet the predefined separation specifications and one candidate shows a better process performance than the best out of the 471 CoRE MOFs.

中文翻译：

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一体化金属有机骨架（MOF）和变压/真空变吸附工艺设计：MOF匹配

最近建立了用于气体分离的两步集成金属有机骨架 (MOF) 和变压/真空吸附 (P/VSA) 工艺设计。第一步，同时优化选定的 MOF 描述符和工艺操作条件，以最大限度地提高工艺性能。基于所获得的结果，第二步（即 MOF 匹配）在这项工作中以丙烯/丙烷分离为例进行说明和举例说明。明确进行了计算 MOF 合成和筛选，以寻找新的先进材料候选者，以提高分离过程的效率。首先，为快速 MOF 筛选开发了基于模型的性能-性能关系。然后，从计算就绪实验 (CoRE) MOF 数据库中包含的 471 个 MOF 中提取 MOF 构建块。有了这些积木，45，创建了 472 个假设的 MOF。在基于模型和基于分子模拟的筛选后，留下六名候选者并发送到 P/VSA 工艺优化。最后，发现三个候选者满足预定义的分离规范，一个候选者显示出比 471 个核心 MOF 中最好的一个更好的工艺性能。