Thermal interactions in nanoscale fluid flow: molecular dynamics simulations with solid–liquid interfaces

Molecular dynamics (MD) simulations of nano-scale flows typically utilize fixed lattice crystal interactions between the fluid and stationary wall molecules. This approach cannot properly model interactions and thermal exchange at the wall–fluid interface. We present a new interactive thermal wall model that can properly simulate the flow and heat transfer in nano-scale channels. The new model utilizes fluid molecules freely interacting with the thermally oscillating wall molecules, which are connected to the lattice positions with “bonds”. Thermostats are applied separately to each layer of the walls to keep the wall temperature constant, while temperature of the fluid is sustained without the application of a thermostat. Two-dimensional MD simulation results for shear driven nano-channel flow shows parabolic temperature distribution within the domain, induced by viscous heating due to a constant shear rate. As a result of the Kapitza resistance, temperature profiles exhibit jumps at the fluid–wall interface. Time dependent simulation results for freezing of liquid argon in a nano-channel are also presented.