Tuning the mechanical properties of nanoporous graphene: a molecular dynamics study

Abstract

Nanoporous graphene (NPG) has emerged as a promising choice for the application of filtration such as seawater desalination and gas separation. In this paper, the mechanical response and the fracture behaviors of NPG under axial tensile loading were systematically investigated using classical molecular dynamics (MD) simulations. The influence of the size and spacing of the nanopores on the fundamental mechanical properties of NPG were investigated and analyzed. The results show that the nanopores can significantly weaken the Young’s modulus, ultimate strength and fracture strain of graphene, which is inherently originated from the high stress concentrations near the nanopores normal to the loading direction. In addition, it is also found that the nanopore size and spacing have significant influence on the mechanical properties of NPG. The Young’s modulus decreases with the rising nanopores spacing. Both the Young’s modulus and ultimate strength of NPG decrease as the size of the nanopores increases. These results may provide helpful guidance for the design of NPG filtration membrane with high performance.