Abstract
Membrane separation technologies are becoming increasingly important in meeting water shortages and pollution, as well as in the efficient treatment of chemical production and waste solvents. In particular, technologies such as reverse osmosis (RO) and forward osmosis (FO) are gaining attention, and an understanding of membrane structure and performance is important. The advancement in membrane technology requires membrane design at the molecular scale, and molecular simulation is expected to play an important role. Membrane modeling and permeation simulation methods were reviewed for membrane permeation studies of liquid phase using classical molecular simulations, and recent examples of molecular design of membranes with graphene oxide and new diamines were presented. For the relationship between the microscopic structure and membrane performance, valuable insights have been provided by molecular simulations.
