Grand Canonical Monte Carlo Simulation with MOF-303 and Metal-Coated MOF-303

Managing Xe/Kr radioactive novel gas generated from spent nuclear fuel is critical for both environmental and human radiation protection. While numerous experimental methods applied to find effective adsorbent, the computational simulation can help minimize experimental costs and help pre-screening effective materials. The Grand Canonical Monte Carlo(GCMC) Simulations are used to explore selective adsorptions at Metal-Organic Frameworks(MOFs). This study aims to use GCMC to select MOFs that have a large capture capacity and selective adsorption of gaseous radionuclides emitted from spent nuclear fuel such as Xe/Kr. Among the MOFs, MOF-303 shows improvement it’s total uptakes and selectivity when it doped with metal such as Cu. Through GCMC calculations, the effect of Cu doping on the gas adsorption of MOF-303 was evaluated, and the effects on the capture capacity and selectivity changes were quantitatively analysed.