Accurate DDEC-charge-guided screening of high-performance metal-organic frameworks for SF₆/N₂ separation.

ABSTRACT: Achieving high SF₆ uptake and SF₆/N₂ selectivity is a key challenge in gas separation. High-throughput computational screening is an efficient strategy to identify high-performing adsorbents. However, these candidates may be overlooked because most studies rely on empirical partial charge assignments. In this study, we present a data-driven workflow that integrates accurate density-derived electrostatic and chemical (DDEC) partial atomic charges into grand canonical Monte Carlo (GCMC) simulations to accelerate the discovery of high-performance MOFs for SF₆/N₂ separation. By screening the quantum-chemical metal-organic framework (MOF) database, several top-performing candidates with high SF₆ uptake and selectivity were identi

SUBMITTER: Wang R 

PROVIDER: S-EPMC12495401 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature