Modeling Gas Adsorption and Mechanistic Insights into Flexibility in Isoreticular Metal–Organic Frameworks Using High-Dimensional Neural Network Potentials

uptake values of IRMOF-10 under the extreme conditions could be much greater than what the classical force field predicts. Adsorption-relaxation simulations enable us to characterize the behavior of MOF atoms and the distribution of gas molecules during the adsorption process, giving the most detailed mechanistic picture.