Multiscale modelling of transport in polymer-based reverse-osmosis/nanofiltration membranes: present and future

Nanofiltration (NF) and reverse osmosis (RO) processes are physical separation technologies used to remove contaminants from liquid streams by employing dense polymer-based membranes with nanometric voids that confine fluids at the nanoscale. At this level, physical properties such as solvent and solute permeabilities are intricately linked to molecular interactions. Initially, numerous studies focused on developing macroscopic transport models to gain insights into separation properties at the nanometer scale. However, continuum-based models have limitations in nanoconfined situations that can be overcome by force field molecular simulations. Continuum-based models heavily rely on bulk properties, often neglecting critical factors like liquid structuring, pore geometry, and molecular/chemical specifics. Molecular/mesoscale simulations, while encompassing these details, often face limitations in time and spatial scales. Therefore, achieving a comprehensive understanding of transport requires a synergistic integration of both approaches through a multiscale approach that effectively combines and merges both scales. This review aims to provide a comprehensive overview of the state-of-the-art in multiscale modeling of transport through NF/RO membranes, spanning from the nanoscale to continuum media.