EFFECTS OF QUANTUM STATISTICS OF PHONONS ON HEAT TRANSPORT IN LOW-DIMENSIONAL NANOSTRUCTURES

YURIY a. KOSEVICH

Semenov Institute of Chemical Physics, Russian Academy of Sciences, 119991 Moscow, Russia;
and Materials Science Institute, University of Valencia, ES46071 Valencia, Spain;
yukosevich [at] gmail [dot] com; Yury [dot] Kosevich [at] uv [dot] es

In this presentation we will discuss semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the effects of phonon quantum statistics are introduced through random Langevin-like forces with a specific power spectral density (the color noise). The color noise describes the interaction of the molecular system with the thermostat. We apply this technique to the simulation of thermal properties and heat transport in different low-dimensional nanostructures. We simulate the specific heat and heat transport in carbon nanotubes, as well as the heat transport in molecular nanoribbons with perfect (atomically smooth) and rough (porous) edges, and in nanoribbons with strongly anharmonic periodic interatomic potentials. We show how the combination of strong nonlinearity of periodic interatomic potentials with the quantum statistics of phonons changes completely the low-temperature thermal conductivity of the system.