Atomistic insights into migration mechanism of graphene-based membranes on soil mineral phases

Abstract

Graphene-based membranes (GBM) will migrate in the soil and enter the groundwater system or plant roots, which will eventually pose potential risks to human beings. The migration mechanism of GBM depends on the interface behavior of complex soil components. Herein, we use molecular dynamics (MD) simulations to probe the interface behavior between GBM and three type minerals (quartz, calcite and kaolinite). Based on the investigation of binding energy, maximum pulling force and barrier energy, the order of the difficulty of GBM adsorption and desorption on the three minerals from small to large is roughly: quartz, calcite and kaolinite respectively. The graphene-oxide (GO), improves the binding energy and energy barrier, making GBM difficult to migrate in soil. Remarkably, a larger GBM sheet and high velocity external load improve GBM migration in soil to a certain extent. These investigations give the dynamic information on the GBM/mineral interaction and provide nanoscale insights into the migration mechanisms of GBM in soil.

Keywords: Adsorption and desorption; Binding energy; Graphene-based membranes; Mineral; Molecular dynamics.