Xiuying Liu

High-Throughput Computational Study of CH3I/H2O Adsorption and Separation in MTV-MOFs with Machine-Learning Analysis

Abstract Efficient removal of radioactive methyl iodide (CH3I) from humid nuclear off-gas is critical for nuclear safety, environmental protection, and human health. Grand canonical Monte Carlo (GCMC) simulations were used to compare single-component CH3I adsorption and competiti...