(615f) Elucidating Vinylidene Fluoride Adsorption in Core-MOFs: Progressing from Force Field Development to Feature Analysis

Metal−organic frameworks (MOFs) represent a distinctive class of nanoporous materials with considerable potential across a wide range of applications (e.g., storage of clean energy gases H₂ and CH₄). Recently, a handful of MOFs have been explored for the storage of environmentally hazardous fluorinated gases (Keasler et al. Science, 381, 1455, 2023), yet the potential of MOFs for this specific application has not been thoroughly investigated, particularly due to the absence of force fields. Herein, we develop an accurate force field for non-avertable hydrofluorocarbon vinylidene fluoride (VDF) and conduct high-throughput computational screening to identify top-performing MOFs with high VDF adsorption capacities. The structure-property relationships are further constructed by machine learning from a combination of geometric, chemical and topological descriptors, followed by feature analysis to probe the effects of these descriptors on VDF adsorption. Finally, through a series of structural analysis via radial distribution functions and spatial density profiles, we elucidate the significance of different modes of interactions between VDF and metal nodes in top-performing MOFs. By synergizing force-field development, computational screening and machine learning, this work provides microscopic insights into VDF adsorption in MOFs and would advance the future application of MOFs and other nanoporous materials for high-performance VDF storage.