Diffusion of aqueous LiCl electrolytes in 3D-nanoporous graphene structures*

Diffusion of electrolytes in 3D nanoporous structures is of great importance in various areas, especially in energy storage fields. Our study employs molecular dynamics simulations to investigate the diffusion of LiCl electrolytes within 3D nanoporous graphene structures (3D-NGSs). We calculate the diffusion coefficients (D) of water, Li⁺, and Cl^- in 3D-NGSs with different porosities and surface charge densities at various temperatures. Our findings reveal that the diffusion coefficients conform to the Arrhenius Equation and power laws that describe their dependence on temperature and porosity, respectively. The surface charge density has a negligible effect on the diffusion coefficients. We determine that these relationships are governed by the potential energy distribution within the 3D-NGSs. Furthermore, we propose general scaling laws to describe the diffusion coefficients of water, Li⁺, and Cl^-. Our results provide valuable insights for the development of electrodes and other energy systems.