A Molecular Dynamics Study on Heat and Mass Transfer over the HighlyFunctionalized SAM Interface

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In this study, molecular dynamics (MD) simulations of the interface between self-assembled monolayers (SAMs) and solvents were performed in order to investigate heat and mass transport characteristics at the interface. By using nonequilibrium MD (NEMD) techniques, in which a temperature gradient across the interface was imposed, thermal boundary resistance (TBR) at the SAM-solvent interface was evaluated. As a result, it was found that the TBR at the SAM-toluene interface is much smaller than that at the bare gold-toluene interface. We also analyzed the microscopic mechanisms of this reduction of the TBR by the SAM modification in more detail.