MembrFactory: A Force Field and composition Double Independent Universal Tool for Constructing Polyamide Reverse Osmosis Membranes

The topmost polyamide (PA) layer of the thin-film-composite reverse osmosis (RO) membrane is the most important part in the membrane-based RO technology. With the aid of molecular dynamics simulations, many PA layer-related features in the RO process can be revealed. With many novel types of PA RO membranes out of trimesoyl chloride/m-phenylenediamine monomers developed in the laboratory, a convenient model building tool for these PA layer systems is urgently needed to conduct the theoretical analysis. Here, we develop a new universal toolkit for constructing PA RO membranes, named as MembrFactory, which combines flexibility of force fields and membrane compositions. A key characteristic of our approach is the use of monomers as the starting state, and the final membrane model was obtained automatically by stepwise reaction between the functional groups on the monomers. The reliability of MembrFactory has been validated by constructing several common PA RO membranes. © 2019 Wiley Periodicals, Inc.