Molecular simulations on graphene-based membranes

The graphene-based membranes, including nanoporous graphene and graphene oxide, have been demonstrated to be very promising both in water purification and gas separation. Molecular simulation method is a very effective tool to study the permeation processes of the graphene-based membranes involving the molecular transport in the nano-confined spaces. In this perspective review, we summarize the recent advanced molecular simulation works on the graphene-based membranes and point out the main problems existing at present. The representative works focusing on the discussion of the separation mechanisms of water purification and gas separation are especially highlighted. Currently, the simulation works almost all focus on the ideal structures of graphene membranes and rarely aim at the graphene based membranes with complicated structures of interlaced pores and channels and with complicated chemical compositions. This review is expected to make people understand the research progress on the graphene-based membranes and stimulate more related molecular simulation works especially on the graphene oxide membranes. Coupling with the advanced membrane fabrication technologies, the large scale and all-atomic molecular simulations on the graphene-based membranes considering the realistic structures and compositions can definitely promote the development of these state-of-the-art separation membranes and others involving two-dimensional materials. (C) 2019 Elsevier Ltd. All rights reserved.