Abstract
The present paper focuses on the difference of thermal boundary resistances at the interface of alkanethiolate self-assembled monolayer (SAM) with hydrophobic and hydrophilic solvents. By using nonequilibrium molecular dynamics simulations, a temperature gradient was imposed across the SAM interface and thermal boundary resistance was evaluated at the both interfaces. It was found that the resistance between hydrophobic SAM and hydrophilic solvent is much larger than that at the hydrophobic SAM and hydrophobic solvent. As one of the influential factors in this difference, the matching of vibrational spectrums of molecules at the interface region was examined.
