Vibrational Coupling and Kapitza Resistance at a Solid–Liquid Interface

The rapid development and application of nanotechnologies have promoted an increasing interest in research on heat transfer across the solid/liquid interface. In this study, molecular dynamics simulations are carried out to elucidate the effect of vibrational coupling between the solid and the liquid phases on the Kapitza thermal resistance. This is accomplished by altering the atomic mass and interatomic interaction strength in the solid phase (thus, the vibrational properties), while keeping the solid–liquid interfacial interaction unchanged. In this way, the Kapitza resistance can be altered with a constant work of adhesion between the solid and the liquid phases. The simulation results show that the overlap degree between the vibrational density of states profiles of the interfacial liquid layer and the outermost solid layer, which measures the degree of interfacial vibrational coupling, increases with larger atomic mass and weaker inter-atomic interaction in the solid phase. An inverse relation exists between the Kapitza resistance and the overlap degree of the vibrational density of states profiles. It means that the Kapitza resistance decreases with better interfacial vibrational coupling. The simulations show that the Kapitza resistance is not only affected by the interfacial bonding strength but also the vibrational coupling between the solid and the liquid atoms. The interfaces with better thermal transport efficiency should be the ones with stronger interfacial interaction and preferable vibrational coupling between solid and liquid phases.