Related papers: An atomistic model for the thermal resistance of a…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
In order to get insight into the connection between the vibrational dynamics and the atomic level Green-Kubo stress correlation function in liquids we consider this connection in a model crystal instead. Of course, vibrational dynamics in…
We study the thermal conductivity of the one-dimensional Fermi-Hubbard model at finite temperature using a density matrix renormalization group approach. The integrability of this model gives rise to ballistic thermal transport. We…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
The temperature and pressure jump coefficients at a liquid-vapor interface are calculated from the solution of the Shakhov kinetic model for the linearized Boltzmann equation. Complete and partial evaporation/condensation at the…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
A user friendly scheme based on the quantum kinetic equation is developed for studying thermal transport phenomena in the presence of interactions and disorder. We demonstrate that this scheme is suitable for both a systematic perturbative…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. This interface potential drop is a thermodynamic…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
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…
Compositionally graded interfaces in power electronic devices eliminate dislocations, but they can also decrease thermal conduction, leading to overheating. We quantify the thermal resistances of GaN/AlN graded interfaces of varying…
Thermal welding of polymer-polymer interfaces is important for integrating polymeric elements into devices. When two different polymers are joined, the strength of the weld depends critically on the degree of immiscibility. We perform…
We present a model treating the kinetics of adsorption of soluble surface-active molecules at the interface between an aqueous solution and another fluid phase. The model accounts for both the diffusive transport inside the solution and the…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
The pursuit of high optical depth and long coherence time in atomic ensembles faces a fundamental thermodynamic constraint: heating enhances light-atom coupling via increased density but degrades coherence through thermal broadening, while…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…
The contact resistance between two dissimilar semiconductors is determined by the carrier transmission through their interface. Despite the ubiquitous presence of interfaces, quantitative simulation of charge transport across such…