Lithium is currently used in a wide range of portable electronic devices. With the rapid growth of the electric vehicle sector, lithium has become an essential resource. In this work, the influence of different lengths and types of oxygen-containing side chain in COF membranes on the Li+/Mg2+ separation performance were explored via molecular dynamic simulations. The transport mechanism was elucidated through analysis of the interaction mechanism, density distribution map, potential of mean force (PMF), and dehydration number of ions during their passage through the membranes. Simulation results indicate that COF-4EO membrane shows high separation performance for Li+/Mg2+ mixture, the flexible side chain of EO provides a jumping site for Li+ ions, and the transport energy barrier in the membrane for Li+ ions is low, which enhances the screening effect into the pore. Moreover, Mg2+ ions are more difficult to dehydrate water from their hydration layer and then enter into the membrane. This work would give some insight for designing of COF membranes with well ion separation performance.
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