相关论文: Electrodynamics - molecular dynamics simulations o…
We have developed a controlled and highly reproducible method of making nanometer-spaced electrodes using electromigration in ambient lab conditions. This advance will make feasible single molecule measurements of macromolecules with…
The observed stability of nanobubbles contradicts the well-known result in classical nucleation theory, that the critical radius is both microscopic and thermodynamically unstable. Here nanoscopic stability is shown to be the combined…
Electron current layers, which form in various natural and laboratory plasmas, are susceptible to multiple instabilities, with tearing being a prominent instability driven by current gradients. Tearing is considered a potential mechanism…
Artificial nanostructures, fabricated by placing building blocks such as atoms or molecules in well-defined positions, are a powerful platform in which quantum effects can be studied and exploited on the atomic scale. Here, we report a…
Magnetoelectric properties of a coupled spin-electron model on a doubly decorated square lattice in an external electric field applied along the crystallographic axis [11] are rigorously examined with the help of generalized…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Ab initio molecular dynamics is used to study deformations of sodium clusters at temperatures $500\cdots 1100$ K. Open-shell Na$_{14}$ cluster has two shape isomers, prolate and oblate, in the liquid state. The deformation is stabilized by…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Relativistic molecular dynamics are described in ultra-high temperature and MeV energy behaviors. In strongly-coupled systems, the Coulomb electrostatic field is collected in the infinite space, and the electromagnetic fields are added in…
Energy-efficient switching of nanoscale magnets requires the application of a time-varying magnetic field characterized by microwave frequency. At finite temperatures, even weak thermal fluctuations create perturbations in the magnetization…
In this work we show using atomistic simulations that the biased diffusion in high electric field gradients creates a mechanism whereby nanotips may start growing from small surface asperities. It has long been known that atoms on a…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
A canonical quantization scheme for localized surface plasmons (LSPs) in a metal nanosphere is presented based on a microscopic model composed of electromagnetic fields, oscillators that describe plasmons, and a reservoir that describes…
Initial powder mixtures of Cu, Fe and Co are exposed to severe plastic deformation by high-pressure torsion to prepare solid solutions. A broad range of compositions is investigated, whereas this study aims at the synthesis of soft magnetic…
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…
Gold-silica hybrids are appealing in different fields of applications like catalysis, sensors, drug delivery, and biotechnology. In most cases, the morphology and distribution of the hetero-units play significant roles in their functional…
We investigate with computer simulations the effect of applying an electric field on the water-to-ice transition. We use a combination of state-of-the-art simulation techniques to obtain phase boundaries and crystal growth rates (direct…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…