Valery Weber, Cristiano Malossi, et al.
ISC 2016
The flexibility of metal–organic frameworks (MOFs) affects their gas adsorption and diffusion properties. However, reliable force fields for simulating flexible MOFs are lacking. As a result, most atomistic simulations so far have been carried out assuming rigid MOFs, which inevitably overestimates the gas adsorption energy. Here, we show that this issue can be addressed by applying a machine-learning potential, trained on quantum chemistry data, to atomistic simulations. We find that inclusion of flexibility is particularly important for simulating chemisorption in MOFs with coordinatively unsaturated metal sites. Specifically, we demonstrate that the diffusion of in a flexible Mg-MOF-74 structure is about one order of magnitude faster than in a rigid one, challenging the rigid-MOF assumption in previous simulations.
Valery Weber, Cristiano Malossi, et al.
ISC 2016
Hongzhi Wang, Tanveer Syeda-Mahmood
NeurIPS 2024
Kerem Zaman, Leshem Choshen, et al.
EMNLP 2024
Nathaniel Park, Tiffany Callahan, et al.
arXiv