Pervaporation Separation of Isopropanol/Water Using Zeolite Nanosheets: A Molecular Simulation Study

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.