Molecular dynamics simulations of thermal transport at the nanoscale solid-liquid interface

Simulation of nanoscale thermo-fluidic transport has attracted considerable attention in recent years owing to rapid advances in nanoscience and nanotechnology. The three- dimensional molecular dynamics simulations are performed for the system of a liquid layer between two parallel solid walls at different wall temperatures. The solid-solid interaction is modeled by the embedded atom method. The heat flux through the solid-liquid interface is calculated by Green-Kubo method. The effects of interface wettability and wall temperature on the interfacial thermal resistance are also analyzed. It is found that there exist the relatively immobile quasi-crystalline interfacial layers close to each solid wall surface with higher number density and thus higher local thermal conductivity than the corresponding liquid phase. The interfacial thermal resistance length is overestimated by 8.72% to 19.05% for the solid-solid interaction modeled by the Lennard-Jones potential, and underestimated based on heat fluxes calculated by Fourier equation.