Efficient Xylene Isomer Separation: Accelerated Screening with Active Learning and Molecular Simulation
Mohd Aqib,
Varad Daoo,
Jayant K. Singh
Abstract:Separating
xylene isomers is vital in the petrochemical
industry,
yet it poses a considerable challenge due to their proximate boiling
points, mandating selective adsorbents. This work utilizes active
learning (AL) coupled with molecular simulations to rapidly screen
324,426 hypothetical metal–organic frameworks (hMOFs) to identify
optimal materials for preferential para-xylene (pX)
adsorption. To begin, a diverse subset, representative of the entire
hMOF set, was curated using structural and chemical descript… Show more
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