A neural network potential for the IRMOF series and its application for thermal and mechanical behaviors
Ömer Tayfuroğlu, Abdulkadır Kocak, Yunus Zorlu
Abstract
, respectively. The NNP predicted equilibrium lattice constants of bulk structures, even though not included in training, are off by only 0.2-2.4% from experimental results. Moreover, our fragment based NNP successfully predicts the phenylene ring torsional energy barrier, equilibrium bond distances and vibrational density of states of bulk MOFs. Furthermore, the NNP enables revealing the odd behaviors of selected MOFs such as the dual thermal expansion properties and the effect of mechanical strain on the adsorption of hydrogen and methane molecules. The NNP based molecular dynamics (MD) simulations suggest IRMOF-4 and IRMOF-7 to have positive-to-negative thermal expansion coefficients while the rest to have only negative thermal expansion at the studied temperatures of 200 K to 400 K. The deformation of the bulk structure by reduction of the unit cell volume has been shown to increase the volumetric methane uptake in IRMOF-1 but decrease the volumetric methane uptake in IRMOF-7 due to the steric hindrance. To the best of our knowledge, this study presents the first pre-trained model publicly available giving the opportunity for the researchers in the field to investigate different aspects of IRMOFs by performing large-scale simulation at the first-principles level of accuracy.