相关论文: Eliminating nanometer-scale asperities on metallic…
Nanometer copper ferrite, as a kind of nanometer particle with catalytic activity, and its photothermal and magnetothermal effects as ferrite, can be widely used in different fields. It is a general way to obtain the nano effect of the…
This study utilizes molecular dynamics simulations to scrutinize the influence of type and volume fraction of nanoparticle on the density of nanofluids, i.e. silver (as a hydrophilic case) and titanium dioxide (as a hydrophobic case)…
We perform molecular dynamics simulations of an idealized polymer melt surrounding a nanoscopic filler particle to probe the effects of a filler on the local melt structure and dynamics. We show that the glass transition temperature $T_g$…
Two-dimensional (2D) materials are envisaged as ultra-thin solid lubricants for nano-mechanical systems. So far, their frictional properties at the nanoscale have been studied by standard friction force microscopy. However, lateral…
Nanoscale metallic multilayer (NMM) films are systems offering insight into the role of interfaces in metal plasticity, deformation, and strengthening mechanisms. Magnetron sputtering was used to fabricate the Ta-Cu NMM films with a…
Ultra-intense lasers that ionize and accelerate electrons in solids to near the speed of light can lead to kinetic instabilities that alter the laser absorption and subsequent electron transport, isochoric heating, and ion acceleration.…
Effect of small additive molecules on the structural relaxation of polymer melts is investigated via molecular dynamics simulations. At a constant external pressure and a fixed number concentration of added molecules, the variation of…
The confining effect of a spherical substrate inducing anchoring (normal to the surface) of rod-like liquid crystal molecules contained in a thin film spread over it has been investigated with regard to possible changes in the nature of the…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
The role of surface collective excitations in the electron relaxation in small metal particles is studied. It is shown that the dynamically screened electron-electron interaction in a nanoparticle contains a size-dependent correction…
Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging…
The effect of smooth shape changes of metallic nanoparticles on localized surface plasmon resonances is assessed with a boundary integral equation method. The boundary integral equation method allows compact expressions of nanoparticle…
We predict ultrafast modulation of the pure molten metal surface stress fields under the irradiation of the single femtosecond laser pulse through the two-temperature model molecular-dynamics simulations. High-resolution and precision…
We present a microscopic model for surface-enhanced Raman scattering (SERS) from molecules adsorbed on small noble-metal nanoparticles. In the absence of direct overlap of molecular orbitals and electronic states in the metal, the main…
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,…
We study the effect of periodic, spatially uniform temperature variation on mechanical properties and structural relaxation of amorphous alloys using molecular dynamics simulations. The disordered material is modeled via a non-additive…
Laser interaction with uniform and nanostructured near-critical plasmas has been investigated by means of 2D particle-in-cell simulations. The effect of a nanostructure (modeled as a collection of solid-density nanospheres) on energy…
The objective of the present paper is to investigate the mechanical properties of carbon nanotubes. We use classical molecular dynamics simulation in order to study the effect of external compression, bending and torsion to nanotubes. We…
The high sensitivity of Laser Spectroscopy has made possible the exploration of atomic resonances in newly designed "nanometric" gas cells, whose local thickness varies from 20nm to more than 1000 nm. Following the initial observation of…
Decrease in the size of integrated circuits (IC) and metal interconnects raise resistivity due the amplification of electron scattering effects, which decreases the efficiency of chiplets. While previous studies have investigated the…