▎ 摘　　要

Based on the anodizing process of aluminum alloy with sulfuric acid (H2SO4) solution as electrolyte and reduced graphene oxide (rGO) as electrode material, the molecular structure model of the interaction between them was designed and constructed, and molecular dynamics (MD) simulation was performed. When the number of sulfuric acid and water molecules remained unchanged, by changing the structure ratio of oxygen-containing groups including the hydroxy (-OH), epoxy (-O-) and carboxyl (-COOH) groups of rGO, the influence of rGO structure on the interaction between them was discussed, and the nature of the interaction was revealed, which provides theoretical support for the research and development of cathode materials in aluminum anodic oxidation process. The calculation results showed that the interaction energies are all positive in the 7 rGO structures with different ratios of oxygen-containing groups, indicating that the interactions between particles are mutually repulsive. With the increase of the number of -OH, the interaction energy between rGO and H2SO4 basically decreases, and the diffusion coefficient of H2SO4 on the surface of rGO is generally similar to the change rule of the interaction energy. When the ratio of -OH, -O-, -COOH of rGO structure is 2 : 8 : 2, both the interaction energy and diffusion coefficient reach the maximum. From the analysis of the radial distribution functions, it can be seen that the O atoms of SO42-/H+ particles and the rGO surface tend to form bonding and non-bonding in the short and long range regions, respectively. The H and O atoms of water as well as the water molecules can not easily form chemical bonding with rGO sheet, while can form non-bonding, however, the non-bonding is not strong. And the formation of model system is mainly provided by the non-bond interaction. The order of bonding strength and the change of interaction energy with different rGO structures are basically the same.