A molecular dynamics study on the effects of nanostructural clearances on thermal resistance at a liquid water-solid interface

Abstract

The classical molecular dynamics simulation was conducted in order to clarify the effects of surface structural clearances at the nanometer scale on thermal resistance at a liquid water-solid interface as well as static and dynamic behaviours of fluid molecules in the vicinity of the surface. A liquid molecular region confined between two solid walls, of which the interparticle potential was Lennard-Jones type or SPC/E type, was employed as a calculation system. The thermal resistance between the liquid molecular region and the solid walls with nanostructures was calculated by the heat flux and the temperature discontinuity obtained in the molecular dynamics simulations. With changing the surface structural clearances and the potential energy functions the thermal resistance at the interface once decreased and got to the minimum value when the structural clearances were changed from 0 to several nm.