▎ 摘　　要

The present work investigates the effect of monolayer graphene surfaces functionalized by carboxyl, hydroxyl, and amino groups on the wettability behavior of acrylonitrile (AN) nanodroplets via molecular dynamics simulation. The simulation results are characterized from numerous perspectives such as the diffusion of AN molecules, the contact angle of nanodroplets, and the interaction energy between AN nanodroplets and surfaces. The results of each analysis indicate that the different substrate functionalizations exert different discernible and distinguishable effects on the AN nanodroplets that can be related to the physical properties of the AN molecule and of the functional groups considered.