Related papers: Tungsten migration energy barriers for surface dif…
We present a novel hybrid computational method to simulate accurately dendritic solidification in the low undercooling limit where the dendrite tip radius is one or more orders of magnitude smaller than the characteristic spatial scale of…
We performed molecular statics calculations of energy barriers for adatom moves in the vicinity of steps on Pt(111) surface. We used the semi-empirical many-body Rosato--Guillope--Legrand potential and we systematically calculated barriers…
To better understand the capture process by a nanopore, we introduce an efficient Kinetic Monte Carlo (KMC) algorithm that can simulate long times and large system sizes by mapping the dynamic of a point-like particle in a 3D spherically…
We report a molecular dynamics simulation of melting of tungsten (W) nanoparticles. The modified embedded atom method (MEAM) interatomic potentials are used to describe the interaction between tungsten atoms. The melting temperature of…
A version of Geant4 has been developed to treat high-energy proton radiography. This article presents the results of calculations simulating the effects of nuclear elastic scattering for various test step wedges. Comparisons with…
A model for ionic and electronic grain boundary transport through thin films, scales or membranes with columnar grain structure is introduced. The grain structure is idealized as a lattice of identical hexagonal cells - a honeycomb pattern.…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…
Atomistic simulations of the experimental W L$_3$-edge extended X-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. The MD-EXAFS…
Monte Carlo (MC) simulations are used to study the dynamics of polymer translocation through a nanopore in the limit where the translocation rate is sufficiently slow that the polymer maintains a state of conformational quasi-equilibrium.…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
Back-diffusion is the phenomenon by which random walkers revisit binding sites on a lattice. This phenomenon must occur on interstellar dust particles, slowing down dust-grain reactions, but it is not accounted for by standard rate-equation…
Achieving dynamic manipulation and control of single molecules at high spatio-temporal resolution is pivotal for advancing atomic-scale computing and nanorobotics. However, this endeavour is critically challenged by complex nature of atomic…
Precipitates in Nickel-based superalloys form during heat treatment on a time scale inaccessible to direct molecular dynamics simulation, but could be studied using kinetic Monte Carlo (KMC). This requires reliable values for the barrier…
Sharp nanoscale tips on metal surfaces of electrodes enhance locally applied electric fields. Strongly enhanced electric fields trigger electron field emission and atom evaporation from the apexes of the nanotips. Combined together, these…
A Kinetic Monte Carlo (KMC) model was created to simulate the insertion of transmutation He atoms into nanostructured ferritic alloys (NFAs) under neutron irradiation. Interstitial He atoms migrate through the NFA until becoming trapped in…
Computer modeling of multicellular systems has been a valuable tool for interpreting and guiding in vitro experiments relevant to embryonic morphogenesis, tumor growth, angiogenesis and, lately, structure formation following the printing of…
Developing materials that can withstand the intense environments of nuclear fusion reactors is critical in developing long-term commercial viability for energy production. Tungsten is the primary candidate as a plasma facing material due to…
A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407--414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been…
The dynamics of complex systems often involve thermally activated barrier crossing events that allow these systems to move from one basin of attraction on the high dimensional energy surface to another. Such events are ubiquitous, but…