We report a molecular simulation study for the efficient separation of high-value 2,5-furandiyldimethanamine (FDA) by a microporous polyarylate membrane (5,5′,6,6′-tetrahydroxy-3,3,3′,3′-tetramethylspirobisindane, PAR-TTSBI). With a contorted backbone, the membrane possesses high microporosity and interconnectivity. First, the swelling behavior of the PAR-TTSBI membrane in different solvents (methanol, acetonitrile and acetone) is examined. The swelling degree (SD) is found to increase in the order of acetone < acetonitrile < methanol, and governed by the interaction between the PAR-TTSBI and solvent; the strongest interaction in methanol leads to the largest SD. Then, solvent permeation through the swollen PAR-TTSBI is simulated. The solvent permeabilities are predicted to increase as acetone < acetonitrile < methanol, which follows the increasing trend of SD. In the presence of FDA, the permeability of each solvent drops considerably due to the accumulation of FDA molecules at the membrane interface. In each solvent, FDA retention is observed to be 100%. The simulation study provides microscopic understanding in the swelling and permeation of the PAR-TTSBI membrane; with the excellent FDA retention and high solvent permeability, the membrane could be an interesting candidate for the separation of FDA.

我们报告了通过微孔聚芳酯膜（5,5'，6,6'-tetrahydroxy-3,3,3'，3'-四甲基螺双茚满，PAR-TTSBI）。具有扭曲的主链，该膜具有高的微孔性和互连性。首先，检查PAR-TTSBI膜在不同溶剂（甲醇，乙腈和丙酮）中的溶胀行为。发现溶胀度（SD）以丙酮<乙腈<甲醇的顺序增加，并且受PAR-TTSBI与溶剂之间相互作用的控制。甲醇中最强的相互作用导致最大的SD。然后，模拟通过膨胀的PAR-TTSBI的溶剂渗透。预计溶剂的渗透性会随着丙酮<乙腈<甲醇，顺应SD的增长趋势。在使用FDA的情况下，由于FDA分子在膜界面处的积累，每种溶剂的渗透性都大大降低。在每种溶剂中，观察到的FDA保留率为100％。模拟研究提供了对PAR-TTSBI膜膨胀和渗透的微观理解。凭借出色的FDA保留能力和高溶剂渗透性，该膜可能成为FDA分离的有趣候选对象。