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In this work, we proposed multi-scale screening, which employs both molecular and process-level methods, to identify high-performing MOFs for energy-efficient separation of S F 6 and N 2 mixture. Grand canonical Monte Carlo (GCMC) simulations were combined with ideal adsorption process simulation to computationally screen 2890 metal–organic frameworks (MOFs) for adsorptive separation of S F 6 /N 2. More than 150 high-performing MOFs were identified based on the GCMC simulations at the pressure and vacuum swing conditions, and subsequently evaluated using the ideal adsorption process simulation. 78 out of 86 MOFs selected for the VSA conditions were able to achieve the 90% target purity level of S F 6 , but 62 top-performing MOFs selected for the PSA condition could not reach the purity level with a single train PSA configuration. Cascade PSA configuration was proposed and adopted to improve the purity level. We also investigated the effect of vacuum pump and compressor efficiency on the energy consumption of the process. We found that the top-performing MOFs were able to achieve the 90% purity-level of S F 6 with 0.10–0.4 and 0.5–1.4 MJ per kg of S F 6 for VSA and PSA processes, respectively. Finally, the process-level performance of top-performing MFOs (HKST-1, UiO-67) was evaluated on the basis of the experimental isotherms obtained from the literature, and compared with the other materials reported in the literature (MIL-100(Fe), UiO-66, and zeolite-13X). We found that the results based on the experimental isotherms are in qualitative agreement with the results based on the simulated isotherms. • Multi-scale screening with the molecular- and process-level simulations. • High-throughput GCMC screening of 2890 MOFs for S F 6 /N 2 separation. • 86 and 62 top-performing MOFs were identified under PSA and VSA conditions. • Performance of top MOFs from VSA and PSA compared under different pump efficiency. • Evaluation of top MOFs based on both experimental and simulated isotherms. [ABSTRACT FROM AUTHOR]

We developed a computer-aided evaluation software system for CO 2 capture adsorbents, named General Adsorbent Library and Evaluation (GALE). This software, freely available for downloads, provides two practical functions: an extensive sorbent library with isotherm parameters for more than 2000 sorbents and a computationally efficient function to evaluation their performance for user in a pressure swing adsorption (PSA) process. The new sorbent library provides isotherm parameters, which were calculated through molecular simulations using the previously available structure libraries. Based on these parameters in the software, performances of user-selected adsorbents can be evaluated and ranked in terms of the CO 2 capture efficiency in an ideal PSA process. The evaluation function is designed to address diverse situations such as varying feed conditions and target purities. Some innovative strategies regarding the use of purity upper bound and candidate pool reduction concepts are suggested to lower the computational load. [ABSTRACT FROM AUTHOR]