Molecular dynamics study of the distribution of local thermal resistances at a nanostructured solid–liquid interface

Abstract

The present study focuses on the computation of the distribution of local solid–liquid interfacial thermal resistances (ITRs) at a solid–liquid interface with a nanostructured surface, at a spatial resolution of 1.96 10-1nm based on the non-equilibrium molecular dynamics method. As a calculation parameter, three different interaction strengths between the solid atoms and the liquid molecules were employed to reproduce the hydrophobic and hydrophilic conditions. In our calculation system, liquid molecules occupy the gap between the sidewalls of the nanostructure. We showed that the combined interfacial thermal resistance calculated from the local ITRs agrees with the overall ITR. We investigated the spatial distribution of the local ITRs via spectral analysis. The results showed that the local ITRs increased at the bottom corners and decreased at the top corners of the nanostructure. When the interaction parameter between the solid atoms and the liquid molecules is large, we find evidence of adsorption of liquid molecules on the solid, which causes fluctuations of the local ITR. The local vibrational states of the solid atoms and liquid molecules varied at each local interface. The local ITRs were negatively correlated with the overlaps of these vibrational densities of states, implying that each local vibrational state is one of the factors that determines the corresponding local ITR. In addition, the peak frequencies of the local spectral heat flux agreed with those of the vibrational density of states. These results indicate that the vibrational states of the solid atoms are dominant factors in the vibrational properties of the thermal transport across the local solid–liquid interfaces.

Keywords

• molecular dynamics
• solid–liquid interface
• interfacial thermal resistance
• nanostructure
• vibrational density of states
• spectral heat flux