Year: 2026
Type: preprint
Abstract: UiO-66 is the most widely studied metal-organic framework, on account of its structural tunability given by its capacity of sustaining high amounts of point defects in its structure. Its synthesis mechanism is largely unknown, with only a few works mostly focused on the formation of the Zr-oxide cluster. In this work, a partially reactive force field to model UiO-66, nb-UiO-FF, is introduced. This force field incorporates node--ligand reactivity via a Morse potential and the introduction of dummy atoms to reproduce the anisotropic charge distribution of the Zr atoms in the node. nb-UiO-FF reproduces structural features of both UiO-66 and its isoreticular analog UiO-67 as well as framework stability with or without defects, activated or filled with N,N-dimethylformamide or ethanol. Defect generation and node--ligand binding energies are comparable with density functional theory values. The force field is further employed within a molecular dynamics scheme to study the early stages of solvothermal node--ligand binding. Species with structures corresponding to motifs present in UiO-66 are observed, along with other metastable species. This force field enables studying the self-assembly of UiO-66, as well as the formation of its point defects.
Source: arXiv (Cornell University)
Authors: Nawani, Akanksha, Semino, Rocio
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
Award: G1639245640
OpenAlex ID: W7161754203