Abstract
In the present paper, molecular dynamics simulations of the interface system comprised of self-assembled monolayers (SAMs) and water solvent were performed in order to investigate heat transfer characteristics. Here we focused on the effect of hydrophobicity of SAMs on interfacial heat transfer. Two types of SAM terminal groups, i.e., methyl (CH3-) and hydroxyl (OH-) terminals which have hydrophobic and hydrophilic characters, respectively, were adopted. Nonequilibrium molecular dynamics simulations, in which a constant heat flux was imposed across the SAM interface, were performed to evaluate thermal boundary conductances (TBCs). The result demonstrated that the TBC at the OH-terminated SAM interface is one order of magnitude larger than that at the methyl-terminated SAM interface. Moreover, possible reasons for this significant difference were explored.
