Abstract
The integration of molecular design and imidazole ionic liquids produces a synergistic effect to enhance and fine-tune the molecular sieve capability of polyimide (PI) membranes. The most difficult problem was to choose the right ionic liquids and moderate polymer combination. In this work, a series of systems of CO₂ in [EMIM][Tf₂N], [EMIM][BF₄], and [EMIM][PF₆] composited with 6FDA-based PI with different IL concentrations were discussed by all-atom molecular dynamics simulations. The results indicated that the CO₂ diffusion coefficient decreases with the compatibility of the PI structure with CO₂ molecules and increases with an increased IL concentration of up to 75 wt %. Therefore, this study may provide guidance for the design of PI membranes.
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