Influence of Substitutional Defects in ZIF-8 Membranes on Reverse Osmosis Desalination: A Molecular Dynamics Study

In this study, molecular dynamics simulation is used to investigate the effects of water-based substitutional defects in zeolitic imidazolate frameworks (ZIF)-8 membranes on their reverse osmosis (RO) desalination performance. ZIF-8 unit cells containing up three defect sites are construct membranes. These can either be Zn or linker defects. The RO performance assessed terms water flux and ion rejection rate. interactions between NaCl investigated explained with respect radial distribution function (RDF) density distribution. results show that adsorption occurs at nitrogen atoms sites. Complete achieved by introducing change size pores. It has also been discovered presence increases membrane hydrophilicity. Overall, simulations have study a structure reduce influence its hydrophilicity performance, which useful predicting type number per cell required for applications. Of seven structures tested, pristine exhibits best