Thermal rectification in mass-graded nanotubes: a model approach in the framework of reverse non-equilibrium molecular dynamics simulations.
The thermal rectification in nanotubes with a mass gradient is studied by reverse non-equilibrium molecular dynamics simulations. We predict a preferred heat flow from light to heavy atoms which differs from the preferential direction in one-dimensional monoatomic systems. This behavior of nanotubes is explained by anharmonicities caused by transverse motions which are stronger at the low-mass end. The present simulations show an enhanced rectification with increasing tube length, diameter and mass gradient. Implications of the present findings for applied topics are mentioned concisely.
Alaghemandi
Mohammad
M
Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstrasse 20, D-64287 Darmstadt, Germany. m.alaghemandi@theo.chemie.tu-darmstadt.de
Leroy
Frédéric
F
Algaer
Elena
E
Böhm
Michael C
MC
Müller-Plathe
Florian
F