The focus of the research is on the intermolecular interactions between functionalized benzene analytes containing hydrophilic and hydrophobic groups and a graphene bilayer in the gas-phase and with implicit solvents. The objective of the study is to determine the interaction energy and understand the mechanism of interaction between substituted benzene analytes and a graphene bilayer stationary phase for chromatographic applications. Molecular dynamics simulations and quantum mechanical calculations were used to study the properties of interaction between the analyte and graphene bilayer. The results indicate the preferred binding site and the orientation for the analyte on the graphene surface. Substituted benzene molecules containing hydrophobic groups orient (nearly) parallel to the surface, while molecules with hydrophilic groups orient (nearly) perpendicular or at an angle greater than zero degrees. Binding energies and intermolecular energy contributions were calculated to determine the predominant mode of interaction. Solvation energies are obtained to understand the role of the mobile phase solvents in the analyte-stationary phase interaction. The computational results provide information on the design of chromatographic columns that separate molecules according to the strength of the interaction with analytes in solution.

Modeling the interaction of functionalized benzene onto graphene layers

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ACS Fall 2022

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