Molecular dynamics study of local heat transfer at graphene-coated nanostructured solid-liquid interfaces

This study investigates local interfacial heat transport at graphene-coated nanostructured solid-liquid interfaces using nonequilibrium molecular dynamics simulations. Copper-water interfaces with flat and slit-like nanostructured surfaces were examined, with and without monolayer graphene coating. The interfacial thermal resistance and heat flux were evaluated both globally and locally by dividing the interface of the slit structure into multiple characteristic regions. Vibrational density of states analysis was performed to clarify the relationship between local surface structure and local thermal transport at the nanoscale. The calculation results show that the partial graphene coating significantly increases the local interfacial thermal resistance and redistributes local heat flux pathways at the nanostructured interface. Furthermore, surface regions with a higher first density peak and stronger vibrational mode overlap exhibit lower local interfacial thermal resistance. These findings demonstrate that the geometry and interfacial structure at the nanometer scale strongly influence local heat transfer pathways over solid-liquid interfaces.