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• W2993469892 abstract "Abstract 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." @default.
• W2993469892 created "2019-12-13" @default.
• W2993469892 creator A5030682766 @default.
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• W2993469892 date "2020-01-01" @default.
• W2993469892 modified "2023-09-26" @default.
• W2993469892 title "Molecular dynamic simulations investigating the wetting and interfacial properties of acrylonitrile nanodroplets in contact with variously functionalized graphene sheets" @default.
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• W2993469892 doi "https://doi.org/10.1016/j.cplett.2019.137023" @default.
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