Computational Prediction of the Complete Adsorption–Regeneration Cycle of Functionalized Metal–Organic Frameworks for Atmospheric Water Harvesting

High Resolution Image Download MS PowerPoint Slide This work presents a comprehensive multiscale computational investigation of the complete adsorption–regeneration cycle of functionalized adsorbents for atmospheric water harvesting (AWH) under low-humidity conditions. The target system is copper-docked MOF-303, a nanoporous framework with well-defined nanoscale channels and adsorption sites, functionalized with Amino and Nitro clusters, selected to tailor host–guest interactions and optimize water uptake and release. The simulations capture key molecular-level phenomena including host–guest interactions, water mobility, adsorption kinetics, and regeneration temperatures, providing a detailed picture of performance under varying environmental conditions. Cu–NH 2 @MOF-303 showed the highest water capacity, reaching a ∼38% increase over the pristine structure, while Cu–NO 2 @MOF-303 achieves an improvement of ∼25%. The kinetics follow a similar trend: the pristine framework saturates in 4 min at 2000 Pa, whereas Cu–NH 2 @MOF-303 reaches equilibrium almost instantaneously (∼0.1 min). Cu–NO 2 @MOF-303 also accelerates uptake, saturating within