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• W2892233811 endingPage "22974" @default.
• W2892233811 startingPage "22965" @default.
• W2892233811 abstract "Understanding the interactions between aromatic compounds and organic surfaces is vital for adhesion applications. In this work, molecular dynamics simulations are employed to study the adhesion of substituted aromatic compounds on graphene and hydroxylated graphene surfaces. Effects of substituent groups, the number and position of hydroxyl groups, the number of graphene layers and adsorbate concentration on adhesion are discussed. Simulation results indicate that both electron-donating and electron-withdrawing on the benzene ring could enhance the adhesion to graphene, and hydroxyl groups have a strong effect for aromatic ring’s adsorption on graphene. Further analyses show that the adsorption affinities enhance as the number of hydroxyl group increases. The effect caused by the distribution of hydroxyl groups on aromatic ring is weaker than that of hydroxyl group number. At low adsorbate concentration, only monolayer adsorption occurs. In addition, we also found that the adsorption hydroxyl-substituent..." @default.
• W2892233811 created "2018-09-27" @default.
• W2892233811 creator A5013442403 @default.
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• W2892233811 date "2018-09-20" @default.
• W2892233811 modified "2023-09-29" @default.
• W2892233811 title "Catechol and Its Derivatives Adhesion on Graphene: Insights from Molecular Dynamics Simulations" @default.
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• W2892233811 doi "https://doi.org/10.1021/acs.jpcc.8b06392" @default.
• W2892233811 hasPublicationYear "2018" @default.
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