相关论文: Thermal conductance at the interface between cryst…

Silicides are used extensively in nano- and microdevices due to their low electrical resistivity, low contact resistance to silicon, and their process compatibility. In this work, the thermal interface conductance of TiSi$_2$, CoSi$_2$,…

The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…

We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our…

We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…

The thermal transport across metal-insulator interface can be characterized by electron-phonon interaction through which an electron lead is coupled to a phonon lead if phonon-phonon coupling at the interface is very weak. We investigate…

Nonreciprocal transport phenomena indicate that the forward and backward flows differ, and are attributed to broken inversion symmetry. In this paper, we study the nonreciprocity of a thermal and thermoelectric transport of electronic…

We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…

Thermoelectric conductance of an edge mode is investigated. The edge modes of a $2D $ and $3D$ two band model with parabolic dispersion is considered. For the the one dimensional non interacting fermions the thermal conductivity computed…

Thermodynamic probes can be used to deduce microscopic internal dynamics of nanoscale quantum systems. Several direct entropy measurement protocols based on charge transport measurements have been proposed and experimentally applied to…

We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…

Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…

Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…

Interface equations are derived for both binary diffusive and binary fluid systems subjected to non-equilibrium conditions, starting from the coarse-grained (mesoscopic) models. The equations are used to describe thermo-capillary motion of…

An energy-based liquid-vapor interface detection method is presented using molecular dynamics (MD) simulations of liquid menisci confined between two parallel plates under equilibrium and evaporation/condensation conditions. This method…

Reverse non-equilibrium molecular dynamics (RNEMD) simulations were used to study heat transport in solvated gold interfaces which have been functionalized with a low molecular weight thiolated polyethylene glycol (PEG). The gold interfaces…

Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics simulations play a proeminent role in this field since they…

The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…

We study non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice, in the steady-state and with interaction. The FD relations for the one- and…

A combination of fundamental measure density functional theory and Monte Carlo computer simulation is used to determine the orientation-resolved interfacial tension and stiffness for the equilibrium hard-sphere crystal-fluid interface.…

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…