Large-scale Investigations of Water Diffusion in Metal-Organic Frameworks with One-Dimensional Channels.

ABSTRACT: Metal-organic frameworks (MOFs), known for their highly versatile nature, show considerable promise as adsorbents and membranes for water-related applications such as water harvesting and water filtration. One of the key factors that may influence their efficiency is the diffusion of water within MOFs. However, the behaviors and mechanisms of water diffusion in MOFs remain relatively underexplored. To this end, this study utilizes molecular dynamics (MD) simulations to comprehensively analyze water diffusion in hundreds of distinct MOFs. Herien, MOFs that exhibit rapid water diffusion under saturated conditions are identified. Moreover, structure-property relationships and underlying atomistic mechanisms are explored, showing that water mobility depends on a subtle interplay between pore t

SUBMITTER: Sung IT 

PROVIDER: S-EPMC12447398 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature