相关论文: Dynamic Metal-Support Interaction Dictates Cu Nano…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
The interaction within a hybrid system consisting of a spherical metal nanoparticle and a nearby organic dye molecule is formulated in a combined quantum-classical approach. Whereas the nanoparticle's polarization field is treated in…
In this paper, we present a deep learning-based (DL-based) algorithm, as a purely mathematical platform, for providing intuitive understanding of the properties of electromagnetic (EM) wave-matter interaction in nanostructures. This…
Atomic diffusion at nanometer length scale may differ significantly from bulk diffusion, and may sometimes even exhibit counterintuitive behavior. In the present work, taking Cu/Ni as a model system, a general phenomenon is reported which…
Accurate and efficient characterization of nanoparticles (NPs), particularly regarding particle size distribution, is essential for advancing our understanding of their structure-property relationships and facilitating their design for…
Although real surfaces exhibit intricate topologies at the nanoscale, rough surface consideration is often overlooked in nanoscale heat transfer studies. Superimposed sinusoidal functions effectively model the complexity of these surfaces.…
Atomic vibrational dynamics in cuprite, Cu2O, was studied by inelastic neutron scattering and molecular dynamics (MD) simulations from 10 K to 900 K. Above 300 K, a diffuse inelastic intensity (DII) appeared, obscuring the high-energy…
We report the studies of ultrafast electron nanocrystallography on size-selected Au nanoparticles (2-20 nm) supported on a molecular interface. Reversible surface melting, melting, and recrystallization were investigated with dynamical…
A new \textit{D0$_{23}$} metastable phase of Cu$_3$Au is found to grow at the interfaces of Au/Cu multilayers deposited by magnetron sputtering. The extent of formation of this novel alloy phase depends upon an optimal range of interfacial…
We demonstrate that a sodium dimer, Na$_{2}$($1^3\Sigma_{u}^+$), residing on the surface of a helium nanodroplet, can be set into rotation by a nonresonant 1.0 ps infrared laser pulse. The time-dependent degree of alignment measured,…
The interaction of (CH3-C5H4)Pt(CH3)3 ((methylcyclopentadienyl)trimethylplatinum)) molecules on fully and partially hydroxylated SiO2 surfaces, as well as the dynamics of this interaction were investigated using density functional theory…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
In the present investigation the pure elemental powder mixture of Al (70 at%) Ni (15 at %), Cu (15 at %) was mechanically milled in an attritor ball mill for 10, 20, 40, 60, 80 and 100 hours in hexane medium at 400 rpm. The isothermal…
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,…
Calculating viscosity in multicompoinent metallic melts is a challenging task for both classical and \textit{ab~initio} molecular dynamics simulations methods. The former may not to provide enough accuracy and the latter is too resources…
We experimentally investigate the evaporation characteristics of a sessile ethanol droplet containing Al$_2$O$_3$ and Cu nanoparticles of sizes 25 nm and 75 nm on a heated substrate using shadowgraphy and infrared imaging techniques. Our…
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…
Alkali halide (100) surfaces are anomalously poorly wetted by their own melt at the triple point. We carried out simulations for NaCl(100) within a simple (BMHFT) model potential. Calculations of the solid-vapor, solid-liquid and…
The honeycomb lattice iridate Na$_2$IrO$_3$ shows frustrated magnetism and can potentially display Kitaev-like exchange interactions. Recently, it was shown that the electronic properties of the surface of crystalline Na$_2$IrO$_3$ can be…