EQUILIBRIUM MOLECULAR DYNAMICS STUDY OF PHONON THERMAL TRANSPORT IN NANOMATERIALS

Abstract

In this work, the thermal conductivity of nanofilms, nanowires, and nanoparticles are studied using molecular dynamics simulation. It is found that their thermal conductivity depends significantly on the characteristic size until it reaches a large value. Comparison with results of the lattice Boltzmann method reflects strong effects of surface structure, especially when the film thickness is comparable to the mean free path of phonons. Study of the phonon thermal transport in nanowires and nanoparticles reveals much stronger boundary-scattering effect on thermal transport than in nanofilms, which is attributed to the more confined phonon movements in these two- and one-dimensional nanomaterials.

Support for this work from the National Science Foundation (CTS: 0210051), from the University of Nebraska—Lincoln (UNL) through the Faculty Seed Grant, and from the College of Engineering and Technology and the Department of Mechanical Engineering at UNL through the start-up fund are gratefully acknowledged.