Tsai Ming-Yen, Lin Li-Chiang
Department of Chemical Engineering, National Taiwan University, No. 1, Sec. 4, Roosevelt Road, Taipei 10617, Taiwan.
William G. Lowrie Department of Chemical and Biomolecular Engineering, The Ohio State University, 151 W. Woodruff Avenue, Columbus, Ohio 43210, United States.
J Phys Chem B. 2024 Sep 5;128(35):8546-8556. doi: 10.1021/acs.jpcb.4c04237. Epub 2024 Aug 26.
Reducing greenhouse gas emissions plays a crucial role in slowing down the rise of the global temperature. One of the viable options is to employ renewable energy sources such as alcohols that can be produced from biomass. Specifically, one of the most common alcohols is isopropanol (IPA). Energy-intensive distillation processes are however involved in its production because of the rather low product concentration from fermentation. Membrane technologies, specifically pervaporation (PV), represent a promising alternative to the IPA/water separation. Particularly, employing zeolite nanosheets as PV membranes may provide great opportunities to extract IPA owing to their ultrathin and hydrophobic nature. By employing molecular dynamics simulations, this study conducts a systematic study on a diverse set of nanosheet candidates with the aim of exploring their potential and identifying top-performing structures. The best candidate among structures studied herein is predicted to offer an exceptional IPA/water selectivity of more than 400 with an unprecedentedly large flux. Structure-property-performance relationships have also been established to offer insights into the rational design of PV membranes with improved performance.
减少温室气体排放对于减缓全球气温上升起着至关重要的作用。可行的选择之一是使用可再生能源，如可由生物质生产的醇类。具体而言，最常见的醇类之一是异丙醇（IPA）。然而，由于发酵产物浓度较低，其生产过程涉及能源密集型蒸馏工艺。膜技术，特别是渗透汽化（PV），是IPA/水分离的一种有前景的替代方法。特别是，由于其超薄和疏水的性质，使用沸石纳米片作为PV膜可能为提取IPA提供巨大机会。通过分子动力学模拟，本研究对多种纳米片候选物进行了系统研究，旨在探索它们的潜力并识别性能最佳的结构。本文研究的结构中最佳候选物预计具有超过400的优异IPA/水选择性和前所未有的高通量。还建立了结构-性质-性能关系，以深入了解性能改进的PV膜的合理设计。
