Related papers: Melting tungsten nanoparticles: a molecular dynami…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
A theoretical model of the formation of an amorphous phase during the quenching of a metallic melt is proposed. It has been shown that the appearance of a significant temperature gradient during the quenching of a metallic melt leads to…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
Droplet motion over a surface with wettability gradient has been simulated using molecular dynamics (MD) simulation to highlight the underlying physics. GROMACS and Visual Molecular Dynamics (VMD) were used for simulation and intermittent…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
We use molecular dynamics simulation to study the relationship between structure and dynamics in supercooled binary Lennard--Jones nanoparticles over a range of particle sizes. The glass transition temperature of the nanoparticles is found…
Tungsten is a leading candidate material for plasma-facing components in future fusion reactors. Extensive studies have been performed to better understand its behavior under irradiation. Recent experiments of Rutherford backscattering…
Two hypothesizes concerning interaction of neutrons with nanoparticles and having applications in the physics of ultracold neutron (UCN) were recently considered in ref. [Physics of Atomic Nuclei 65(3): 400 (2002)]; they were motivated by…
Controlled fabrication of nanopores in atomically thin two-dimensional material offers the means to create robust membranes needed for ion transport, nanofiltration, and DNA sensing. Techniques for creating nanopores have relied upon either…
A molecular dynamics study of a two dimensional system of particles interacting through a Lennard-Jones pairwise potential is performed at fixed temperature and vanishing external pressure. As the temperature is increased, a solid-to-liquid…
The melting temperature is important for materials design because of its relationship with thermal stability, synthesis, and processing conditions. Current empirical and computational melting point estimation techniques are limited in…
We calculate the interaction potential between N atoms and NH molecules and use it to investigate cold and ultracold collisions important for sympathetic cooling. The ratio of elastic to inelastic cross sections is large over a wide range…
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 analysis of the damage on plasma facing materials (PFM), due to its direct interaction with the plasma environment, is needed to build the next generation of nuclear machines, where tungsten has been proposed as a candidate. In this…
The development of high-performance biomedical implants requires a deep understanding of the molecular interactions between water molecules and titanium (Ti) surfaces. In this study, fully atomistic molecular dynamics simulations were used…
Understanding the role of confinement while crystallizing nanocrystals is very relevant for predicting their structure and physical properties. With this aim we perform Langevin dynamics simulations of nanocrystals of the model system of…
Bimetallic nanoparticles are often superior candidates for a wide range of technological and biomedical applications, thanks to their enhanced catalytic, optical, and magnetic properties, which are often better than their monometallic…
In this work, a unified numerical model is used to determine the melting thresholds and to investigate early stages of melting of several crystalline semiconductors (Si, Ge, GaAs, CdTe and InP) irradiated by nanosecond laser pulses. A…
Most studies on nano- and micro- sized aluminum particle ignition have been focused on the processes occuring inside particles. In the current paper, thermal ignition of an aluminum particle in the air is simulated with different heat…