Abstract:<p> In this work, we proposed multi-scale screening, which employs both molecular and process-level models, to identify high-performing MOFs for energy-efficient separation of SF$_6$ from SF$_6$ and N$_2$ mixture. Grand canonical Monte Carlo (GCMC) simulations were combined with ideal adsorption process simulation to computationally screen 14,000 metal-organic frameworks (MOFs) for adsorptive separation of SF$_6$ \/ N$_2$. More than 150 high-performing MOFs were identified based on the results from GCMC … Show more
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