Tunable gas absorption capability for graphene doped silica aerogel by wrinkle structure: Effects of gas absorption, mechanical properties and thermal insulation.

Gas absorption capability of material proposes a dominant role in the energy storage, selective gas absorption/capture. Aerogels with ultra-high porosity, ultra-low thermal conductivity have been widely used in gas absorption. However, a persistent limitation of these materials is their static and unalterable gas absorption capacity. In this work, a wrinkled graphene structure is proposed to adjust the gas capability. A series of molecular dynamics (MD) simulations are carried out to propose an atomic-level understanding of the effects of wrinkled structure, including effects of pressure, surface wettability, number of gas molecules, thermal insulation, and mechanical properties. It is found that the gas capability can be reduced by 20% with wrinkle structure. Notably, the linear response between pressure and gas absorption capability is observed. Moreover, wrinkle structure functions as a thermal resistance to restrict solid heat transfer. The mechanical property of the aerogel composite is improved by a doped graphene sheet with a high wrinkle degree. This work will pave the way for the development of aerogel with high and selective gas absorption capability. • MD model of wrinkled graphene doped silica aerogel is built. • A linear response between pressure and gas absorption capability is found. • Wrinkle graphene damages the gas absorption. • High degree of wrinkle graphene improves the mechanical properties. [ABSTRACT FROM AUTHOR]