Abstract
Emerged as a new class of nanoporous materials, porous organic cages (POCs) possess salient features of solvent processability and water stability; thus, they are envisioned as promising membrane materials for water desalination. In this study, we propose a simulation protocol to construct atomic models of amorphous POC membranes and examine their desalination performance. Five membranes (AC1, AC2, AC3, AC16, and AC17) with similar cage structure but different periphery groups are considered. All the five membranes exhibit 100% salt rejection. In contrast to crystalline CC1 membrane, which is impermeable to water, AC1 has a water permeability Pw of 3.6 × 10–8 kg·m/(m2·h·bar). With increasing interconnected pores in AC2, AC3, AC16, and AC17, Pw increases. Due to the existence of hydroxyl groups in CC17 cages, AC17 exhibits the highest Pw of 3.17 × 10–7 kg·m/(m2·h·bar), which is higher than in commercial reverse osmosis membranes. Significantly, Pw is found to enhance in mixed AC3/AC17 and AC16/AC17 membran...
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