Monte Carlo Simulation of Zirconium-Based Metal-Organic Framework Adsorption

Metal-organic frameworks (MOFs) are a class of materials that has been heavily studied for gas adsorption, among numerous other applications. Zirconium-based MOFs such UiO-66 and MOF-808, in particular, are of high interest due to their stability under a wide range of synthetic and environmental conditions. Understanding adsorption on a pore-type basis is important for being able to elucidate design strategies for improving these materials. Additionally, these materials can deviate greatly from their pristine (perfect) structures, including induction of missing-linker defects, termination chemistry of those defects, and presence of residual solvent (consisting of dimethylformamide and water). Grand Canonical Monte Carlo (GCMC) simulations using RASPA and force fields for nitrogen, water, and dimethyl formamide adsorption on these zirconium-based MOFs have been performed to understand the differences in the nitrogen adsorption isotherm of these materials upon induction of these structural modifications. Trends and differences in the adsorption on a pore type basis will be discussed.