Related papers: Stochastic Simulation of Nonequilibrium Heat Condu…
Heat management is crucial in the design of nanoscale devices as the operating temperature determines their efficiency and lifetime. Past experimental and theoretical works exploring nanoscale heat transport in semiconductors addressed…
In this paper we present theoretical analysis of the electron transport in conducting polymers. We concentrate on the study of the effects of temperature on characteristics of the transport. We treat a conducting polymers in a metal state…
We use nonequilibrium molecular dynamics to analyze and illustrate the qualitative differences between the one-thermostat and two-thermostat versions of equilibrium and nonequilibrium (heat-conducting) harmonic oscillators. Conservative…
We study phonon transport in junctions of two harmonic reservoirs coupled together by a spring. The exact steady-state heat currents and thermal conductance are calculated using nonequilibrium Green's functions. We find that the heat…
We propose a very accurate computational scheme for the dynamics of a classical oscillator coupled to a molecular junction driven by a finite bias, including the finite mass effect. We focus on two minimal models for the molecular junction:…
Under many conditions, macroscopic grains flow like a fluid; kinetic theory pred icts continuum equations of motion for this granular fluid. In order to test the theory, we perform event driven molecular simulations of a two-dimensional gas…
The methods of non-equilibrium thermodynamics of systems with an interface have been applied to the study of transport processes in semiconductor junctions. A complete phenomenological model for drift-diffusion processes in a junction has…
Recent STM molecular break-junction experiments have revealed multiple series of peaks in the conductance histograms of alkanedithiols. To resolve a current controversy, we present here an in-depth study of charge transport properties of…
In this work we investigate the transient solidification of a Lennard-Jones liquid using non-equilibrium molecular dynamics simulations and continuum heat transfer theory. The simulations are performed in slab-shaped boxes, where a cold…
We consider thermal conduction across a general nonlinear phononic junction. Based on two-time observation protocol and the field theoretical/algebraic method, the cumulants of the heat transferred in both transient and steady-state regimes…
The understanding of extreme near-field heat transport across vacuum nanogaps between polar dielectric materials remains an open question. In this work, we present a molecular dynamic simulation of heat transport across MgO-MgO nanogaps,…
Although molten carbonates only represent, at most, a very minor phase in the Earth's mantle, they are thought to be implied in anomalous high-conductivity zones in its upper part (70-350 km). Besides the high electrical conductivity of…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…
We report on dynamical quantum transport simulations for realistic molecular devices based on an approximate formulation of time-dependent Density Functional Theory with open boundary conditions. The method allows for the computation of…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
We develop a theoretical approach to quantum transport through single conjugated organic molecules that accurately accounts for all molecular excited and ground states via a semi-empirical many-body molecular Hamiltonian. We then calculate…
Heat transport in bulk materials is well described using the Debye theory of 3D vibrational modes (phonons) and the acoustic match model. However, in cryogenic nanodevices, phonon wavelengths exceed device dimensions, leading to confinement…
Stochastic thermodynamics as reviewed here systematically provides a framework for extending the notions of classical thermodynamics like work, heat and entropy production to the level of individual trajectories of well-defined…
We study the nonequlibrium state of heat conduction in a one-dimensional system of hard point particles of unequal masses interacting through elastic collisions. A BBGKY-type formulation is presented and some exact results are obtained from…