Related papers: Direct Observation of Energy Transport Dynamics an…
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…
Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…
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.…
Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation…
The proper design and synthesis of molecular junctions for the purpose of establishing percolative networks of conductive nanoparticles represent an opportunity to develop more efficient thermally-conductive nanocomposites, with several…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
Thermal conductance of single molecular junctions at room temperature has been measured recently using picowatt-resolution scanning probes. However, fully understanding thermal transport in a much wider temperature range is needed for the…
Metals exhibit nonequilibrium electron and lattice subsystems at transient times following femtosecond laser excitation. In the past four decades, various optical spectroscopy and time-resolved diffraction methods have been used to study…
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…
Proper design and manufacturing thermal bridges based on molecular junctions at the contact between graphene platelets or other thermally conductive nanoparticles would provide a fascinating way to produce efficient heat transport networks…
Improving interfacial thermal transport is crucial for heat dissipation in systems. Here, we design a strategy by utilizing the water adsorption-desorption process in porous metal-organic frameworks (MOFs) to tune the interfacial heat…
Fluid, heat and species transport and oxygen reduction in the cathode of a PEM fuel cell are simulated using multi relaxation lattice Boltzmann method. Heat generation due to oxygen reduction and its effects on transport and reaction are…
Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…
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…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
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…
Heat transfer in liquids is a very challenging problem as it combines the competing effect of high frequency oscillations, which dominate liquid heat capacity, and diffusive motion, which enables transport macroscopic flow. This issue is…
Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…
In this work we study the energy transport in a one-dimensional system composed of two dissimilar Frenkel-Kontorova lattices connected by a time-modulated coupling and in contact with two heat reservoirs operating at different temperature…
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…