Nonequilibrium heat flows through a nanorod sliding across a surface.

Abstract

The temperature-ramped irreversible Langevin equation [A. V. Popov and R. Hernandez, J. Chem. Phys. 134, 244506 (2007)] has been seen to describe the nonequilibrium atomic oscillations of a nanorod dragged across a surface. The nanorod and surface consist of hydroxylated α-Al(2)O(3) layers as was studied earlier by Hase and co-workers [J. Chem. Phys. 122, 094713 (2005)]. The present approach corresponds to the reduced Frenkel-Kontorova-Tomlinson model in which only one element of the vibrational chain representing a surface layer is considered explicitly. The key new concept centers on a separation of the environment into two effective reduced-dimensional baths: an equilibrium bath arising from the thermostated vibrations of the crystal lattice and a nonequilibrium bath arising from driven oscillations at the contact between the nanorod and the surface. The temperature of the latter is defined by the mean energy of a representative atomic oscillator for a given layer. The temporal temperature fluctuations and the dependence of the static part of the temperature on the sliding velocity are close to those found in the MD simulations of Hase and co-workers.