▎ 摘　　要

In this work, molecular dynamics (MD) simulations were applied to address the major concerns about the independent and competitive adsorption processes of phenolic organic pollutants (POPs) on the graphene oxide (GO) in aqueous solution. Phenol, alpha-naphthol and 4-octyl-phenol were adopted as representatives of POPs and their adsorption energies were calculated, which followed an order of 4-octyl-phenol (41.34 kJ/mol)>alpha-naphthol (33.23 kJ/mol)> phenol (19.31 kJ/mol). The simulation results showed that hydrophobic properties of POPs were recognized as the driving force for their adsorption behaviors. Moreover, van der Waals interaction, electrostatic interaction, as well as hydrogen bonds, may also improve the adsorption capacity of GO towards POPs. The competitive adsorption process revealed that in addition to the direct adsorption onto the GO surface, the molecular aggregation may be another indirect adsorption way existed in the mixed system. Understanding the interaction between GO and POPs in aqueous solution is critical to the design and application of graphene-based materials and our findings are believed to contribute further theoretical basis to the engineering treatment of POPs-containing waste water.