Thermal conductivity of dielectric nanowires with different cross-section shapes

Non-equilibrium molecular dynamics simulations have been performed to investigate the effect of the cross-section shape on the thermal conductivity of argon nanowires. Some typical cross-section shapes, such as triangle, square, pentagon, hexagon and circle, are carefully explored. The simulation results show that with the same cross-sectional area of the regular polygons, the thermal conductivities decrease with the reduction of the sides of the polygons, and the thermal conductivity of the circular nanowire is larger than those of the other polygonal ones. Phonon gas kinetic theory is used to analyse the phonon transport in nanowires, and the concept of equivalent diameter is proposed to illustrate the characteristic dimension of the none-circular cross-section.     

Impact of thermostat on interfacial thermal conductance prediction from non-equilibrium molecular dynamics simulations

The knowledge of interfacial thermal conductance (ITC) is key to understand thermal transport in nanostructures. The non-equilibrium molecular dynamics (NEMD) simulation is a useful tool to calculate the ITC. In this study, we investigate the impact of thermostat on the prediction of the ITC. The Langevin thermostat is found to result in larger ITC than the Nose-Hoover thermostat. In addition, the results from NEMD simulations with the Nose-Hoover thermostat exhibit strong size effect of thermal reservoirs. Detailed spectral heat flux decomposition and modal temperature calculation reveal that the acoustic phonons in hot and cold thermal reservoirs are of smaller temperature difference than optical phonons when using the Nose-Hoover thermostat, while phonons in the Langevin thermostat are of identical temperatures. Such a non-equilibrium state of phonons in the case of the Nose-Hoover thermostat reduces the heat flux of low-to-middle-frequency phonons. We also discuss how enlarging the reservoirs or adding an epitaxial rough wall to the reservoirs affects the predicted ITC, and find that these attempts could help to thermalize the phonons, but still underestimate the heat flux from low-frequency phonons.