Related papers: A New Formalism for Calculating Modal Contribution…
A three-dimensional model of a partially melted powder bed with particles stochastically distributed in size and space coordinates has been developed. Numerical simulation of temperature distributions in stainless steel AISI 316L and…
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…
Thermo-osmotic and related thermo-phoretic phenomena can be found in many situations from biology to colloid science, but the underlying molecular mechanisms remain largely unexplored. Using molecular dynamics simulations, we measured the…
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
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…
-We have performed a new efficient method to calculate numerically the transport coefficients at high temperature. The collision theory was treated to study singularities that occur when evaluating the collision cross section. The transport…
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…
Molecular dynamics simulations of thiolate-protected and solvated gold nanoparticles were carried out in the presence of a non-equilibrium heat flux between the solvent and the core of the particle. The interfacial thermal conductance ($G$)…
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…
A new type of traveling interface modulations has been observed in the NH$_3$ + O$_2$ reaction on a Rh(110) surface. A model is set up which reproduces the effect, which is attributed to diffusional mixing of two spatially separated…
Using the Landauer-Buttiker theory we calculate the thermal conductance associated to plasmons modes in one dimensional arrays of nanoparticles closely spaced in a host fluid. Our numerical simulations show that the near-field interactions…
We investigate the evolution of interfaces among phases of the interstellar medium with different temperature. It is found that, for some initial conditions, the dynamical effects related to conductive fronts are very important even if…
Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems…
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…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
We report a numerical investigation on the heat transfer through one dimensional arrays of metallic nanoparticles closely spaced in a host material. Our simulations show that the multipolar interactions play a crucial role in the heat…
Thermal properties of a two-layered composite conductor are modified in case the interface is damaged. The present paper deals with nondestructive evaluation of perturbations of interface thermal conductance due to the presence of defects.…
We perform non-equilibrium simulations to study heat conduction in two-dimensional strongly coupled dusty plasmas. Temperature gradients are established by heating one part of the otherwise equilibrium system to a higher temperature. Heat…