Molecular Simulations to Elucidate Transport Phenomena in Polymeric Membranes

Despite decades of dominance in separation technology, progress in the design and development of high-performance polymer-based membranes has been incremental. Recent advances in materials science and chemical synthesis provide opportunities for molecular-level design of next-generation membrane materials. Such designs necessitate a fundamental understanding of transport and separation mechanisms at the molecular scale. Molecular simulations are important tools that could lead to the development of fundamental structure- property-performance relationships for advancing membrane design. In this Perspective, we assess the application and capability of molecular simulations to understand the mechanisms of ion and water transport across polymeric membranes. Additionally, we discuss the reliability of molecular models in mimicking the structure and chemistry of nanochannels and transport pathways in polymeric membranes. We conclude by providing research directions for resolving key knowledge gaps related to transport phenomena in polymeric membranes and for the construction of structure-property-performance relationships for the design of next-generation membranes.