Molecular dynamics simulations in membrane-based water treatment processes: A systematic overview

A thorough investigation of membranes as well as their transport and material properties is a key to understanding the governing principles and unresolved issues of membrane processes. Through molecular dynamics (MD) simulations, static and dynamic properties of membrane separation systems may be investigated on a molecular level. By reviewing over 70 articles, this paper aims to highlight the usefulness of applying molecular dynamics in membranes (MDM) in order to broaden our knowledge of membrane-based water treatment processes. Here, the theoretical foundations of classical MD are described together with the results that are obtainable from MDM simulations. By compiling results from published works, we emphasize the ability of MD to determine membrane transport and material properties from simulations. The authors conclude by suggesting the further use of MDM for prospective research areas pertaining to membrane-based water treatment processes. •The basics of MD are summarized in the context of membrane-based water treatment.•Procedure for running MD simulations is presented together with obtainable results.•MD studies related to membrane-based water treatment processes are reviewed.•Membrane- and water-related research areas in which MD can be applied are suggested.•Using MD will allow deeper understanding of membrane-based water treatment systems.