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Atomistic simulations are performed to probe the anisotropic deformation in the compressions of face-centred-cubic metallic nanoparticles. In the elastic regime, the compressive load-depth behaviors can be characterized by the classical…
Radiation creep and swelling are irreversible deformation phenomena occurring in materials irradiated even at low temperatures. On the microscopic scale, energetic particles initiate collision cascades, generating and eliminating defects…
The charged particles storage capacity of microtraps (micro-Penning-Malmberg traps) with large length to radius aspect ratios and radii of the order of tens of microns was explored. Simulation studies of the motions of charged particles…
Density-wave fronts in a vibrofluidized wet granular layer undergoing a gas-liquid-like transition are investigated experimentally. The threshold of the instability is governed by the amplitude of the vertical vibrations. Fronts, which are…
Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
The non-equilibrium dynamics of condensation phenomena in nano-pores is studied via Monte Carlo simulation of a lattice gas model. Hysteretic behavior of the particle density as a function of the density of a reservoir is obtained for…
Bulk samples of carbon multilayer nanotubes with the structure of nested cones (fishbone structure) suitable for transport measurements, were prepared by compressing under high pressure (~25 kbar) a nanotube precursor synthesized through…
In this study, using non-equilibrium molecular dynamics simulation, the flow of water in deformed carbon nanotubes is studied for two water models TIP4P/2005 and SPC/FH. The results demonstrated a non-uniform dependence of the flow on the…
We have investigated several ultra-thin copper nanobridges between supporting layers using a classical molecular dynamics simulation and a many-body potential function of the second-moment approximation of tight-binding scheme. This…
Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…
In this work we have investigated, by fully atomistic reactive (force field ReaxFF) molecular dynamics simulations, some aspects of impact dynamics of water nanodroplets on graphdiyne-like membranes. We simulated graphdiyne-supported…
Magnesium (Mg) and its alloys have a great potential as structural materials due to their beneficial combination of high strength to weight ratio, high thermal conductivity and good machinability. However, few literatures about Mg coatings…
Media composed of colliding hard disks (2D) or hard spheres (3D) serve as good approximations for the collective hydrodynamic description of gases, liquids and granular media. In the present study, the compressible hydrodynamics and shock…
We present a multi-scale formalism that accounts for the formation of nano-scale bubbles/cavities owing to a burst of water molecules after the passage of high energy charged particles that leads to the formation of hot non-ionizing…
In this work we study the dynamical buckling process of a thin filament immersed in a high viscous medium. We perform an experimental study to track the shape evolution of the filament during a constant velocity compression. Numerical…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
Adsorption of water vapor in nanoporous carbons is rather complex due to an interplay between the pore structure and surface chemistry of these materials. Deciphering the mechanism of adsorption requires the knowledge of the spatial…