用于通过渗透蒸发净化生物燃料的多孔有机笼膜：分子模拟研究,ACS Sustainable Chemistry & Engineering

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用于通过渗透蒸发净化生物燃料的多孔有机笼膜：分子模拟研究
ACS Sustainable Chemistry & Engineering ( IF 7.1 ) Pub Date : 2021-10-25 , DOI: 10.1021/acssuschemeng.1c05003
Jie Liu ₁ , Lin Li ₁ , Zitong Zhao ₁ , Faquan Yu ₁

Affiliation

多孔有机笼（POCs）引起了极大的关注，并已广泛应用于膜分离。在这项研究中，使用分子模拟研究了四种 POC（CC3、CC5、CC17 和 CC19）作为生物燃料（由乙醇/水混合物表示）纯化的渗透蒸发 (PV) 膜。所有四种 POC 都对从乙醇/水混合物（x _e = 10 wt%）中提取乙醇表现出良好的吸附选择性，CC3 由于其疏水性和对乙醇的强亲和力而表现出最佳的乙醇吸附选择性。在PV分离方面，由于乙醇的强相互作用，CC19表现出1217.65的优异分离因子和16.69 kg·μm/m ²的可比通量· 60 °C 时。得益于大孔径和疏水特性，CC5 膜在不影响溶剂通量的情况下显示出高乙醇选择性。分离系数高达22.67，通量为311.03 kg·μm/m ² ·h。PV 性能主要受溶剂-膜相互作用以及膜中溶剂扩散的控制。这项研究从微观上阐明了 POC 膜中乙醇/水混合物的吸附，并预测了 PV 分离的性能，并且提出 CC19 和 CC5 膜可用于高性能分离。

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Porous Organic Cage Membranes for Biofuel Purification via Pervaporation: A Molecular Simulation Study

Porous organic cages (POCs) have attracted tremendous attention and have been widely used in membrane separation. In this study, four POCs (CC3, CC5, CC17, and CC19) are investigated as pervaporation (PV) membranes for biofuel (represented by ethanol/water mixtures) purification using molecular simulations. All four POCs show good adsorption selectivity for ethanol extraction from ethanol/water mixtures (x_e = 10 wt %), and CC3 presents the best ethanol adsorption selectivity due to its hydrophobicity and a strong affinity for ethanol. In terms of PV separation, due to the strong interaction of ethanol, CC19 exhibits an excellent separation factor of 1217.65 and also a comparable flux of 16.69 kg·μm/m²·h at 60 °C. Benefitting from the large aperture and hydrophobic characteristics, the CC5 membrane shows high ethanol selectivity without compromising solvent flux. The separation factor is up to 22.67 with a flux of 311.03 kg·μm/m²·h. The PV performance is mainly governed by solvent–membrane interactions as well as solvent diffusion in the membrane. This study microscopically elucidates ethanol/water mixture adsorption in POC membranes and predicts the performance for PV separation, and CC19 and CC5 membranes are proposed to be useful for high-performance separation.

更新日期：2021-11-08

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