Design of tunable-size 2D nanopore membranes from self-assembled amphiphilic nanosheets using dissipative particle dynamics simulations

Abstract Two-dimensional (2D) nanopore membranes play a pivotal role in the application of molecular separation, DNA sequencing, drug release and biosensing. Owing to their special properties including 2D symmetry and interfacial activity, amphiphilic nanosheets (ANs) have great potential for generating functional nanomaterials. In this work, the dissipative particle dynamics (DPD) simulations are employed to design 2D nanopore membranes with tunable size using AN molecules. We find that these two-dimensional membranes are much stable due to the double-layer assembled framework of the membrane with the thickness from 2.5 to 7.8 nm. Different sized nanopores ranging from 2.45 to 6.15 nm are also identified in the membrane architecture, which can be controlled by the concentration ratio, the length of grafting polymer and the affinity of ANs. Moreover, when at low concentration ratio (