A Molecular Dynamics Study on contributing factors to Heat and MassTransfer over the SAM Interface

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In this study, molecular dynamics (MD) simulations of the interface between self-assembled monolayers (SAMs) on the metal surface and solvents were performed in order to investigate heat transfer characteristics at the interface. By using nonequilibrium MD (NEMD) techniques, in which a temperature gradient across the interface was imposed, the contributing factors to interfacial thermal transport properties over the substrate-SAM-solvent interface were evaluated. As a result, it was found that thermal boundary resistance at the SAM-water interface is strongly influenced by the terminal groups of SAM. The effect of adsorption structure of SAM on thermal boundary resistance was also elucidated.