Abstract In order to promote the selective water permeation through porous filler, hydrophilic MOF-801 crystals with superior water adsorption ability were incorporated into chitosan (CS) matrix to fabricate MOF-801/CS mixed matrix membranes (MMMs) for pervaporation dehydration of ethanol. Both the experimental and molecular simulation results confirm the selective adsorption of water molecules in MOF-801 crystals, while the free volume and the lowest energy sorption sites analyses demonstrate the subdued diffusion of ethanol molecules through MOF-801. As a result, the porous structure in MOF-801 provides additional transport pathways for water molecules, and meanwhile makes the transport pathways of ethanol molecules more tortuous, thus achieving simultaneously enhanced flux and separation factor. The optimized membrane with MOF-801 loading of 4.8 wt% exhibits the total flux of 1937 g/m 2 h and separation factor of 2156.

中文翻译：

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通过混合基质膜结合具有高吸水能力的 MOF 填料实现高效水/乙醇分离

摘要 为了促进多孔填料的选择性渗透，将具有优异吸水能力的亲水性 MOF-801 晶体掺入壳聚糖 (CS) 基质中，制备 MOF-801/CS 混合基质膜 (MMM)，用于乙醇渗透蒸发脱水。实验和分子模拟结果都证实了 MOF-801 晶体中水分子的选择性吸附，而自由体积和最低能量吸附位点分析表明乙醇分子通过 MOF-801 的扩散受到抑制。因此，MOF-801 中的多孔结构为水分子提供了额外的传输途径，同时使乙醇分子的传输途径更加曲折，从而同时提高了通量和分离因子。MOF-801 负载为 4 的优化膜。