Review of functionalized nano porous membranes for desalination and water purification: MD simulations perspective

Today, it is known that most of the water sources in the world are either drying out or contaminated. With the increasing population, the water demand is increasing drastically almost in every sector each year, which makes processes like water treatment and desalination one of the most critical environmental subjects of the future. Therefore, developing energy-efficient and faster methods are a must for the industry. Using functional groups on the membranes is known to be an effective way to develop shorter routes for water treatment. Accordingly, a review of nano-porous structures having functional groups used or designed for desalination and water treatment is presented in this study. A systematic scan has been conducted in the literature for the studies performed by molecular dynamics simulations. The selected studies have been classified according to membrane geometry, actuation mechanism, functionalized groups, and contaminant materials. Permeability, rejection rate, pressure, and temperature ranges are compiled for all of the studies examined. It has been observed that the pore size of a well-designed membrane should be small enough to reject contaminant molecules, atoms, or ions but wide enough to allow high water permeation. Adding functional groups to membranes is observed to affect the permeability and the rejection rate. In general, hydrophilic functional groups around the pores increase membrane permeability. In contrast, hydrophobic ones decrease the permeability. Besides affecting water permeation, the usage of charged functional groups mainly affects the rejection rate of ions and charged molecules.