Related papers: Thermal rectification in carbon nanotube intramole…
With molecular dynamics simulations, we demonstrate very obvious thermal rectification in large temperature range from 200 to 400 K in nanocone. We also observe that the rectification of nanocone does not depend on the length very…
Motivated by recent experiments [Lee et al. Nature 498, 209 (2013)], we present here a detailed theoretical analysis of the Joule heating in current-carrying single-molecule junctions. By combining the Landauer approach for quantum…
Quantum thermal transport in two-quantum-dot system with Dzyaloshinskii-Moriya interaction (DM interaction) has been studied. The sign of thermal rectification can be controlled through changing the energy splitting or the DM interaction…
Rectification, the preferential transport of a current in one direction through a system, has garnered significant attention in molecules because of its importance for controlling thermal and electronic currents at the nanoscale. Here, we…
This work explores different mechanisms that induce thermal rectification in the nanoscale. The presence of interacting energy channels combined with simple asymmetries is sufficient for promoting the desired behavior. We use simple quantum…
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport…
We investigate the problem of heat conduction across a molecular junction connecting two nanoparticles, both in vacuum and in a liquid environment, using classical molecular dynamics simulations. In vacuum, the well-known result of a length…
In this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal conductivity is investigated using non-equilibrium molecular…
Thermal rectification can occur when heat is transferred asymmetrically. We consider in this work, the case of a composite wall with one conductive and radiative layer. Both Rosseland and surface radiation approximations are used for taking…
A minimal model for coherent transport through a donor/acceptor molecular junction is presented. The two donor and acceptor sites are described by single levels energetically separated by an intramolecular tunnel barrier. In the limit of…
In this work, we investigated the effect of knots in the thermal transport of graphene nanoribbons through non-equilibrium molecular dynamics simulations. We considered the cases of one, two, and three knots are present. Temperature jumps…
Transport properties of asymmetric molecular structure are studied within the kinetic equation approach, taking into consideration the electron interaction in the self-consistent manner (SCF procedure). The device is made of a molecule…
Systems in which the heat flux depends on the direction of the flow are said to present thermal rectification. This effect has attracted much theoretical and experimental interest in recent years. However, in most theoretical models the…
The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…
Using nonequilibrium molecular dynamics simulations, we study the heat conduction in graphene flakes composed by two regions. One region is mass-loaded and the other one is intact. It is found that the mass interface between the two regions…
In this work we present a molecular dynamics investigation of thermal transport in a silica-gallium nitride nanocomposite. A surprising enhancement of the thermal conductivity for crystalline volume fractions larger than 5% is found, which…
In standard molecular junctions, a molecular structure is placed between and connected to metal leads. Understanding how mechanical tuning in such molecular junctions can change heat conductance has interesting applications in nanoscale…
The nonlinear thermoelectric properties of serially coupled quantum dots (SCQDs) embedded in a nanowire connected to metallic electrodes are theoretically studied in the Coulomb blockade regime. We demonstrate that the electron heat current…
Thermal convection in nanofluids is investigated by means of a continuum model for binary-fluid mixtures, with a thermal conductivity depending on the local concentration of colloidal particles. The applied temperature difference between…
We use non-equilibrium molecular dynamics simulations to study the adverse role of defects including isotopic impurities on the thermal conductivity of carbon nanotubes, graphene and graphene nanoribbons. We find that even in structurally…