ArticleMolecular systems design & engineering2026
Fast process-level screening of metal-organic frameworks for adsorption separation using 3D classical density functional theory.
Article in Molecular systems design & engineering, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Adsorption-based separation using metal-organic frameworks (MOFs) represents a promising, energy-efficient alternative to conventional separation technologies. While the vast design space of MOFs allows for precise property tuning to specific applications, the sheer scale of the design space renders exhaustive experimental testing impractical. Consequently, materials discovery relies on large-scale computational screening. Current screening workflows typically employ Grand-Canonical Monte Carlo (GCMC) simulations to predict adsorption properties; however, the high computational cost of GCMC often limits the number of materials screened. In this work, we introduce a process-level screening paradigm leveraging the computational speed of GPU-accelerated 3D classical density functional theory (cDFT). Validation against state-of-the-art GCMC simulations demonstrates that cDFT accurately predicts process key performance indicators (KPIs). The KPIs calculated
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