Related papers: Steady state thermal transport in anharmonic syste…
We consider the problem of heat transport by vibrational modes (conduction) between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject to large temperature differences and thus be out of…
Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…
We study the heat transport due to phonons in nanomechanical structures using a phase space representation of non-equilibrium Green's functions. This representation accounts for the atomic degrees of freedom making it particularly suited…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scales. In macroscale systems, the principle that is typically…
We present molecular dynamics calculations of the thermal conductivity and viscosities of a model colloidal suspension with colloidal particles roughly one order of magnitude larger than the suspending liquid molecules. The results are…
The thermoelectric transport properties of nanostructured devices continue to attract attention from theorists and experimentalist alike as the spatial confinement allows for a controlled approach to transport properties of correlated…
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…
We investigate the transport properties of an anharmonic oscillator, modeled by a single-site Bose-Hubbard model, coupled to two different thermal baths using the numerically exact thermofield based chain-mapping matrix product states…
Non-equilibrium molecular dynamics (NEMD) simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions to study the thermal energy transport across the junctions. Thermal conductance of the Au-SAM interfaces was calculated.…
We investigate the anharmonic phonon scattering across a weakly interacting interface by developing a quantum mechanics-based theory. We find that the contribution from anharmonic three-phonon scatterings to interfacial thermal conductance…
We present the results of classical molecular dynamics simulations to assess the relative contributions to interfacial thermal conductance from inelastic phonon processes at the interface and in the adjacent bulk materials. The simulated…
Non-equilibrium thermodynamics can provide strong advantages when compared to more standard equilibrium situations. Here, we present a general framework to study its application to concrete problems, which is valid also beyond the…
The phonon thermal transport properties of eight ternary intermetallic semiconductors are investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. The commonly used…
We introduce a solvable model of a nonlinear double-barrier structure, described by a generalized effective-mass equation with a nonlinear coupling term. This model is interesting in its own right for possible new applications, as well as…
We propose a feasible and effective approach to study quantum thermal transport through anharmonic systems. The main idea is to obtain an {\it effective} harmonic Hamiltonian for the anharmonic system by applying the self-consistent phonon…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
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 performance characteristics of a heat rectifier and a heat pump are studied in a non Markovian framework. The device is constructed from a molecule connected to a hot and cold reservoir. The heat baths are modelled using the stochastic…
While heating of a current carrying Ohmic conductors is an obvious consequence of the diffusive nature of the conduction in such systems, current induced cooling has been recently reported in some molecular conduction junctions. In this…