Advances in nanofluidics for water purification and filtration: molecular dynamics (MD) perspective

Abstract

Worldwide industrialization and population growth have caused dramatic environmental pollution that has led to a water crisis. A decrease in the quality of human life and annual economic losses worldwide are the consequences of this problem; water purification, thus, is expected to mitigate this challenge. Since past decades, membrane science and technology have received great attention in academia and practice because of their potential for industrial applications. A diverse range of industrial applications has benefited from this technology thanks to the advances in membrane science. Controlling the flow of water and ions at confinement is fundamentally important for nanotechnology. Of this, careful consideration must be given to the interaction between ions with water and confined surfaces. Addressing this issue, which is experimentally impossible, is the key to developing strategies for the design of optimal artificial membranes with ultra-fine pores for advanced applications, i.e., water purification and desalination. Performing a small-scale computer simulation, one can tackle this challenge by screening the underlying static and dynamic mechanisms of membranes at a molecular scale with the direct benefit to water desalination membrane development. In this work, we have summarized recent advances in nanofluidics for water treatment applications, with major focus on theoretical studies discussing water and ion molecular transport mechanisms through carbon-based materials. This review article discusses the nanofluidic toolbox, physics of nanopores, morphology, membrane simulation, and computer simulation perspective to provide insights into the recent advances in nanopores for membrane-based separation applications, which expect to be appealing for engineers and researchers from industry and academia.