Physics & Astronomy Faculty Publications
Document Type
Article
Publication Date
1-24-2026
Abstract
Metal–organic frameworks (MOFs) that contain coordinatively unsaturated open metal sites (OMSs) provide strong host–guest interactions, making them promising sorbents for low-concentration gas adsorption applications such as direct air capture and atmospheric water harvesting. However, accurately modeling host–guest interactions involving OMSs remains challenging for classical force fields (FFs) based on the 12–6 Lennard–Jones (LJ) potential, as the polarization effect of the guest molecule induced by the positively charged OMS is not considered. Here, we introduce an FF based on the 12–6–4 LJ potential, which incorporates charge–induced dipole interactions and is parametrized against a diverse set of host–guest potential energy surfaces (PESs) obtained from density functional theory (DFT). The resulting FF, trained on a generic trimetallic cluster, performs well in both host–guest binding energetics and gas adsorption isotherms across different OMS-containing MOFs, including MOF-74 series and Cu-BTC. These results highlight the excellent transferability of our approach and its potential to enhance the accuracy and robustness of high-throughput MOF discovery workflows, particularly for gas adsorption and separation in large and diverse MOF databases.
Recommended Citation
Du, Meng, Alan Rodriguez, Matthew Z. Lin, and Haoyuan Chen. 2026. “A Transferable Force Field for Simulating Adsorption in Metal–Organic Frameworks with Open Metal Sites Based on the 12–6–4 Lennard-Jones Potential.” Journal of Chemical Information and Modeling 66 (3): 1704–14. https://doi.org/10.1021/acs.jcim.5c02893.
Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
Publication Title
Journal of Chemical Information and Modeling
DOI
10.1021/acs.jcim.5c02893
Comments
Copyright © 2026 The Authors. Published by American Chemical Society.
This publication is licensed under CC-BY 4.0