Partially reactive force field for the UiO-66 metal-organic framework
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.
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BibTeX
@misc{nawani2026partially,
title = {{Partially reactive force field for the UiO-66 metal-organic framework}},
author = {Akanksha Nawani and Rocio Semino},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2605.19808},
eprint = {2605.19808},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2605.19808},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Partially reactive force field for the UiO-66 metal-organic framework
AU - Akanksha Nawani
AU - Rocio Semino
PY - 2026
DA - 2026/10/15
PB - arXiv
DO - 10.48550/arxiv.2605.19808
UR - https://arxiv.org/abs/2605.19808
AB - 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.
ER -