CO2/N2 separation via multilayer nanoslit graphene oxide membranes: Molecular dynamics simulation study

The stacked graphene oxide (GO) membranes have received considerable attention due to their excellent advantage for gas separation. Recent experiments show that different structures of the membrane endow it with different separation performance. However, the underlying origin of the structure-property relationship, which is critically important in materials chemistry and engineering, is still unclear. In this work, adopting molecular dynamics simulations, the separation of CO2 and N-2 through bilayer GO membranes was studied. The effects of nanoslit width (W), nanoslit offset (O) and interlayer space (D) on gas separation performance were investigated. Our research suggests that the separation performance could be optimized through regulating the microscopic structure of the GO membranes. This work also provides guidelines for rational design of GO membranes for gas separation. (C) 2017 Elsevier B.V. All rights reserved.