Abstract
The molecular design of polyimide (PI) offers a simple yet effective approach in improving gas separation efficiency by adjusting chain stiffness and fractional free volume (FFV). In this study, the configuration of 6FDA-DAM:DABA PI was tailored by varying the diamines ratio at 1:1, 2:3 and 3:2. Leveraging molecular dynamics simulation as a robust predictive tool, the impact of monomer ratio on the physical and gas transport characteristics of the resulting PIs was analyzed. The outcome demonstrated that the total dipole moment of polymer chains and the presence of bulky groups both affect a membrane's FFV. 6FDA-DAM:DABA (3:2) demonstrated the highest glass transition temperature (Tg) due to its highest DAM composition in the polymer backbone. Furthermore, diffusivity and solubility of the three PIs were also evaluated and compared with literature data. In overall, this study provided an alternative way of assessing the membrane properties beyond conventional experimental methods.
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