Related papers: Computation of the thermal conductivity using clas…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
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…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum mechanics the equipartition theorem cannot be used like in…
We study the non-equilibrium thermodynamics of a single particle with two available energy levels, in contact with a classical (Maxwell-Boltzmann) or quantum (Bose-Einstein) heat bath. The particle can undergo transitions between the levels…
An extensive analysis of an optically-thin, dry atmosphere at different values of the thermal Rossby number Ro and of the Taylor number Ff is per- formed with a general circulation model by varying the rotation rate {\Omega} and the surface…
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…
We present a microscopic derivation of the laws of continuum mechanics of nonideal ordered solids including dissipation, defect diffusion, and heat transport. Starting point is the classical many-body Hamiltonian. The approach relies on the…
In this article we review aspects of charge and heat transport in interacting quantum dots and molecular junctions under stationary and time-dependent non-equilibrium conditions due to finite electrical and thermal bias. In particular, we…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
Motivated by dynamical experiments on cold atomic gases, we develop a quantum kinetic approach to weakly perturbed integrable models out of equilibrium. Using the exact matrix elements of the underlying integrable model we establish an…
One of the most straightforward ways to study thermal properties beyond linear response is to monitor the relaxation of an arbitrarily large left-right temperature gradient $T_L-T_R$. In one-dimensional systems which support ballistic…
We study a system consisting of an infinite one-dimensional molecular chain and a locally coupled probe. Starting from the Hamiltonian of the chain-probe composite and the corresponding spectral densities, we evaluate the heat current…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…
This study focuses on trying to understand the flow of argon inside carbon nanotubes. The methodology of molecular dynamics and its implementation as a tool to effectively model fluid flows inside nanocomponents is established, followed by…
We provide an analytical derivation of the thermo-electric transport coefficients of the simplest momentum-dissipating model in gauge/gravity where the lack of momentum conservation is realized by means of explicit graviton mass in the…
The dynamical properties of a tracer or impurity particle immersed in a host gas of inelastic and rough hard spheres in the homogeneous cooling state is studied. Specifically, the breakdown of energy equipartition as characterized by the…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
We investigate the transport behavior of finite modular quantum systems. Such systems have recently been analyzed by different methods. These approaches indicate diffusive behavior even and especially for finite systems. Inspired by these…