Related papers: Thermal conductance at the interface between cryst…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
We discuss three related subjects well suited to graduate research. The first, Nonequilibrium molecular dynamics or "NEMD", makes possible the simulation of atomistic systems driven by external fields, subject to dynamic constraints, and…
Coupling between chemical fuel consumption and phase separation can lead to condensation at a nonequilibrium steady state, resulting in phase behaviors that are not described by equilibrium thermodynamics. Theoretical models of such…
The existed theories and methods for calculating interfacial thermal conductance of solid-solid interface lead to diverse values that deviate from experimental measurements. In this letter, We propose a model to estimate the ITC at high…
In this work, we aim to study the thermal properties of materials using classical molecular dynamics simulations and specialized numerical methods. We focus primarily on the thermal conductivity \kappa using non-equilibrium molecular…
With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
Thermal transport across interfaces is an important issue for microelectronics, photonics, and thermoelectric devices and has been studied both experimentally and theoretically in the past. In this paper, thermal interface resistance (1/G)…
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…
The methodology to simulate transport phenomena in bulk systems is well-established. In contrast, there is no clear consensus about the choice of techniques to model cross-transport phenomena and phoretic transport, mainly because some of…
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…
We perform classical non-equilibrium molecular dynamics simulations to calculate heat flow through a microscopic junction connecting two larger reservoirs. In contrast to earlier works, we also include the reservoirs in the simulated region…
Thermo-osmotic flows, generated by applying a thermal gradient along a liquid-solid interface, could be harnessed to convert waste heat into electricity. While this phenomenon has been known for almost a century, there is a crucial need to…
The non-equilibrium Green's function (NEGF) method with B\"uttiker probe scattering self-energies is assessed by comparing its predictions for the thermal boundary resistance with molecular dynamics (MD) simulations. For simplicity, the…
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 study, we derive the heat flux formula for the Allegro model, one of machine-learning interatomic potentials using the equivariant deep neural network, to calculate lattice thermal conductivity using the homogeneous non-equilibrium…
The length dependence of the thermal conductivity over more than two decades is systematically studied for a range of materials, interatomic potentials and temperatures, by the atomistic approach-to-equilibrium molecular dynamics method…
Although ubiquitous in nature and industrial processes, transport processes at the interface during evaporation and condensation are still poorly understood. Experiments have shown temperature discontinuities at the interface during…
We point out that the effective channel for the interfacial thermal conductance, the inverse of Kapitza resistance, of metal-insulator/semiconductor interfaces is governed by the electron-phonon interaction mediated by the surface states…
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…