Polymer membranes are widely utilized in industrial separation processes. Along with numerous experiments conducted for gas and liquid separations, molecular simulations have also been performed to fundamentally elucidate separation mechanisms in polymer membranes. However, the simulation studies are mostly limited to gas and aqueous mixtures, and non-aqueous separations such as pervaporation and organic solvent nanofiltration are less or largely unexplored. In this review, the recent simulation studies on liquid separations in polymer membranes are critically reviewed. First, various rational design strategies to tune the performance of polymer membranes for water desalination are outlined. Then, new simulation protocols and computational characterization methods are presented for pervaporation and organic solvent nanofiltration. These bottom-up studies provide a rich landscape of microscopic insights into the separation mechanisms and processes of liquid mixtures in polymer membranes, which will facilitate the rational screening and design of high-performance polymer membranes for liquid separations.

聚合物膜广泛用于工业分离过程中。除了进行气体和液体分离的大量实验外，还进行了分子模拟，以从根本上阐明聚合物膜中的分离机理。但是，模拟研究主要限于气体和水性混合物，很少或很大程度上未探索非水分离方法，如全蒸发和有机溶剂纳米过滤。在这篇综述中，对聚合物膜中液体分离的最新模拟研究进行了严格的综述。首先，概述了各种合理的设计策略，以调节聚合物膜用于水脱盐的性能。然后，提出了用于全蒸发和有机溶剂纳滤的新的模拟方案和计算表征方法。