▎ 摘　　要

In this paper, graphite oxide (GO) was used to remove polyacrylamide (PAM) from aqueous solution. The microinteraction between PAM and GO was studied through experiments combined with molecular dynamics simulation (MD). It was found that PAM molecules can be adsorbed on GO flakes and quickly precipitate out of the water phase. The optimal removal concentration was M-GO: M-PAM= 1:10. The MD simulation results revealed the adsorption mechanism by investigating morphology, diffusion rate and radial distribution function of PAM-GO systems. The main conclusions include three aspects: 1. the dense hydrogen bond network between the amide group of PAM and the oxygen-containing group of GO is the main reason for the formation of PAM-GO; 2. The carboxyl group of GO has the strongest binding ability with the PAM; 3. High temperature is not conducive to the combination of GO and PAM. Our research better explains the microscopic adsorption mechanism of GO and PAM, and provides a theoretical basis for the wider application of GO and PAM-GO.