▎ 摘　　要

Graphene, a two-dimensional nanomaterial, is a promising material for desalination and purification of organic and inorganic pollutants in the aqueous system. This review illustrates recent advancement and development using molecular dynamics simulations on graphene-based materials, including graphene and derivatives such as graphene oxide, for water purification applications. To this end, we discuss the performance of graphene-based materials for removing various water pollutants from aqueous media, such as salt, metallic ions, anions, and organic chemicals. This article is envisaged to be valuable for readers to understand the design and performance of various graphene-based membranes as the key components for the next-generation membrane technologies.