Related papers: Molecular dynamics simulations of surface modifica…
Dielectrophoresis (DEP), the motion of polarizable particles in non-uniform electric fields, has become an important tool for the transport, separation, and characterization of microparticles in biomedical and nanoelectronics research. In…
The effect of stress-triaxiality on growth of a void in a three dimensional single-crystal face-centered-cubic (FCC) lattice has been studied. Molecular dynamics (MD) simulations using an embedded-atom (EAM) potential for copper have been…
Both theoretical and experimental results for the dynamics of photoexcited electrons at surfaces of Cu and the ferromagnetic transition metals Fe, Co, and Ni are presented. A model for the dynamics of excited electrons is developed, which…
High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission from a prolate spheroidal tip. The space charge limited current is several times lower than the current…
We consider the development of pre-breakdown cavitation nanopores appearing in the dielectric fluid under the influence of the electrostrictive stresses in the inhomogeneous pulsed electric field. It is shown that three characteristic…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
Fluid dynamics simulations of melting and crater formation at the surface of a copper cathode exposed to high plasma heat fluxes and pressure gradients are presented. The predicted deformations of the free surface and the temperature…
The nanocrystalline-amorphous textures are commonly observed in the coatings synthesized by energetic deposition.This work reports a theoretical study towards binary Cu-C phase separation.By performing a MD simulation using the LAMMPS…
We use a coarse-grained molecular dynamics simulation to investigate the interaction between neutral or charged nanoparticles (NPs) and a vesicle consisting of neutral and negatively charged lipids. We focus on the interaction strengths of…
Many time-dependent deformation processes at elevated temperatures produce significant concurrent microstructure changes that can alter the mechanical properties in a profound manner. Such microstructure evolution is usually absent in…
Mechanochemistry is becoming an established method for the sustainable, solid-phase synthesis of scores of nano-materials and molecules, ranging from active pharmaceutical ingredients to materials for cleantech. Yet we are still lacking a…
A recently developed method of nanoclusters growth in a pulsed plasma is studied by means of molecular dynamics. A model that allows one to consider high-energy charged particles in classical molecular dynamics is suggested, and applied for…
A large number of powerful, high-quality, and open-source simulation packages exist to efficiently perform molecular dynamics simulations, and their prevalence has greatly accelerated discoveries across a wide range of scientific domains.…
The physics of an electron solid, held on a cryogenic liquid surface by a pressing electric field, is examined in a low-density regime that has not been explored before. We consider the effect of the pressing field in distorting the surface…
The paper presents results from kinetic Monte Carlo simulations of kinetic surface roughening using an important and experimentally relevant model of epitaxial growth -- the solid-on-solid model with Arrhenius dynamics. A restriction on…
A phase field (PF) based electrochemical model is presented for simulation of galvanic corrosion. Distributions of electrolyte potential and current density on anode and cathode surfaces are obtained by coupling the phase field variable…
Supported metal nanoparticle (NP) catalysts are vital for the sustainable production of chemicals, but their design and implementation are limited by the ability to identify and characterize their structures and atomic sites that are…
A yield surface of a material is a set of critical stress conditions beyond which macroscopic plastic deformation begins. For crystalline solids, plastic deformation occurs through the motion of dislocations, which can be captured by…
High-shear methods have long been used in experiments to refine grain structures in metals, yet the underlying mechanisms remain elusive. We demonstrate a refinement process using molecular dynamic simulations of iron, wherein…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…