Molecular Dynamics Study of Programmable Nanoporous Graphene

Abstract

Nanoporous graphene has emerged as a powerful alternative to conventional membrane filters and gained an appreciable popularity in a variety of applications because of its many remarkable and unique properties. Careful regulation of the size and density of nanopores can generate graphene membranes with controllable selectivity and flow rate, thereby greatly enhancing the potential marketability of graphene-based membranes. In this research, molecular dynamics simulation is employed to systematically investigate the mechanistic and quantitative effect of significant parameters such as temperature, impact energy, strain, and pore density on the nanopore morphology of graphene by impacting fullerenes into a graphene sheet. Simulation results have demonstrated that both nanopore size and morphology in a graphene sheet can be tailored by carefully controlling the energy of the impact cluster, the temperature of the environment, and the strain applied on the graphene sheet. This serves as a conceptual guideline for fabricating nanoporous graphene with desired pore sizes and patterns for a variety of implications such as deoxyribonucleic acid (DNA) sequencing, water purification, and nanocomposites.