Related papers: Stochastic Simulation of Nonequilibrium Heat Condu…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…
We review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium…
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…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
In this paper, equilibrium molecular dynamics simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions. The SAM consisted of alkanedithiol molecules. The out-of-plane (z-direction) thermal conductance and in-plane (x- and…
Nanoconfinement induces many intriguing non-Fourier heat conduction phenomena that have been extensively studied in recent years, such as the nonlinear temperature profile inside the devices, the temperature jumps near the contacts, and the…
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…
The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a…
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 study heat exchange in temperature-biased metal-molecule-metal molecular junctions by employing the LAMMPS atomic molecular dynamics simulator. Generating the nonequilibrium steady state with Langevin thermostats at the boundaries of the…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
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…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Heating and heat conduction in molecular junctions are considered within a general NEGF formalism. We obtain a unified description of heating in current carrying molecular junctions as well as the electron and phonon contributions to the…
The understanding of heat transport in nonequilibrium thermodynamics is an important research frontier, which is crucial for implementing novel thermodynamic devices, such as heat engines and refrigerators. The convection, conduction, and…
We develop a general theory for thermal transport in anharmonic systems under the weak system-bath coupling approximation similar to the quantum master equation formalism. A current operator is derived, which is valid not only in the steady…