Related papers: Steady state thermal transport in anharmonic syste…
We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…
We provide molecular dynamics simulation of heat transport and thermal energy diffusion in one-dimensional molecular chains with different interparticle pair potentials at zero and non-zero temperature. We model the thermal conductivity…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…
In this work we investigate heat conduction along a ladder-model conformed by two coupled one dimensional lattices with different anharmonicity. We study how the interchain coupling modifies the thermal properties of the isolated systems.…
Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…
We consider mesoscopic thermal transport between two bulk dielectrics joined by a narrow wire or weak mechanical link. In the ``tunneling'' regime where the phonon transmission probability through the link is small and the thermal…
We investigate the steady-state transport characteristics of a quantum dot system consisting of a single energy level embedded between two reservoirs under the influence of both the temperature gradient and bias voltage. Within tailored…
In a molecular junction (MJ) which connects two electrical leads, electron-phonon coupling has significant effects on the transport properties. However, the MJ is not thermally isolated and the phonons can be coupled to another thermal…
Understanding heat transport in low-dimensional and nano-architectured materials remains a central challenge in nonequilibrium statistical physics due to persistent deviations from Fourier's law. These deviations are driven by…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
We investigate non-equilibrium transport properties of a quantum dot in the Coulomb blockade regime under the condition of negligible inelastic scattering during the dwelling time of the electrons in the dot. Using the quantum kinetic…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
Redox molecular junctions are molecular conduction junctions that involve more than one oxidation state of the molecular bridge. This property is derived from the ability of the molecule to transiently localize transmitting electrons,…
We investigate a simplified model of two fully connected magnetic systems maintained at different temperatures by virtue of being connected to two independent thermal baths while simultaneously being inter-connected with each other. Using…
We study current-induced vibrational cooling, heating, and instability in a donor-acceptor rectifying molecular junction using a full counting statistics approach. In our model, electron-hole pair excitations are coupled to a given…
We take an ordered, anharmonic crystal in the form of slab geometry in three dimensions. Apart from attaching baths of Langevin type to the extreme surfaces, we also attach baths of same type to the intermediate surfaces of the slab to…
The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of…
Path integral techniques and Green functions formalism are applied to study the (time) temperature dependent scattering of a polaronic quasiparticle by a local anharmonic potential in a bath of diatomic molecules. The electrical resistivity…
We study the dynamics of a quantum particle in a constricted two-dimensional channel and analyze how the onset of quantum corrections impacts the (semi-)classical high-temperature behaviour, as temperature is lowered. We characterize both…
Nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but much less investigated under non-isothermal conditions. However, once the heat exchange between subsystems is rather slow, the isothermal…