Semi-quantum approach to molecular dynamics simulation of thermal properties of low-dimensional nanostructures

Details Semi-quantum approach to molecular dynamics simulation of thermal properties of low-dimensional nanostructures Semi-quantum approach to molecular dynamics simulation of thermal properties of low-dimensional nanostructures

2011-12-27

arxiv.org/abs/1112.5919v1

Physics

Computational Physics

12 pages, 12 figures, 1 table

Scientific paper

We present a detailed description of the semi-quantum approach to the 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 quantum effects 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 the thermal properties of different low-dimensional nanostructures. Within this approach, we simulate the specific heat and heat transport in carbon nanotubes, as well as the thermal transport in a molecular nanoribbon with rough edges and in a nanoribbon with a strongly anharmonic periodic interatomic potential. We show that the existence of rough edges and quantum statistics of phonons change drastically the thermal conductivity of the rough-edge nanoribbon in comparison with that of the nanoribbon with ideal (atomically smooth) edges and classical dynamics. We show how the combination of strong nonlinearity of the interatomic potentials with quantum statistics of phonons changes the low-temperature thermal conductivity of the nanoribbon with periodic interatomic potentials.

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