Related papers: Multiscale Simulation of Surface Nanostructure Eff…
Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field…
We study the low-temperature isothermal magnetic hysteresis of cubical and spherical nanoparticles with ferromagnetic (FM) core - antiferromagnetic (AF) shell morphology, in order to elucidate the sensitivity of the exchange bias effect to…
Recent experiments (Zhu & Granick (2001) Phys. Rev. Lett. 87 096105) have measured a large shear dependent fluid slip at partially wetting fluid-solid surfaces. We present a simple model for such slip, motivated by the recent observations…
Block copolymer melts self-assemble in the bulk into a variety of nanostructures, making them perfect candidates to template the position of nanoparticles. The morphological changes of block copolymers are studied in the presence of a…
We report canonical and grand-canonical lattice Monte Carlo simulations of the self-assembly of addressable structures comprising hundreds of distinct component types. The nucleation behaviour, in the form of free-energy barriers to…
Models and observations suggest that ice-particle aggregation at and beyond the snowline dominates the earliest stages of planet-formation, which therefore is subject to many laboratory studies. However, the pressure-temperature gradients…
Motivated by often contradictory literature reports on size dependence of surface energy of gold nanoparticles, we performed an atomistic study combining molecular dynamics and \textit{ab initio} calculations. We show that in the case of Au…
Despite its importance in atmospheric science, much remains unknown about the microscopic mechanism of heterogeneous ice nucleation. In this work, we perform hybrid Monte Carlo simulations of the heterogeneous nucleation of ice on a range…
We study the formation of vortices in a U(1) gauge theory following a first-order transition proceeding by bubble nucleation, in particular the effect of a low velocity of expansion of the bubble walls. To do this, we use a two-dimensional…
The diffusion-driven growth of a dense cloud of bubbles immersed in a gas-supersaturated liquid is a problem that finds applications in several modern technologies such as solvent-exchange micro-reactors, nanotechnology or the manufacturing…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
In this study, we employ a first-principles approach to conduct a comprehensive investigation of the properties of nine common native point defects in cubic boron nitride. This analysis combines standard semi-local and dielectric hybrid…
We use Molecular Dynamics simulations to study how the nanopore and the fluid structures affects the dynamic, thermodynamic and structural properties of a confined anomalous fluid. The fluid is modeled using an effective pair potential…
Nanobubbles are observed with optical microscopy using the total internal reflection fluorescence (TIRF) excitation. We report on TIRF visualization using Rhodamine 6G at 5$\mu\,$M concentration which results to strongly contrasted…
A novel computational treatment of dense, stiff, coupled reaction rate equations is introduced to study the nucleation, growth, and possible coalescence of cavities during neutron irradiation of metals. Radiation damage is modeled by the…
The evolution of surface morphology during the growth of N-polar (000-1) GaN under N-rich condition is studied by kinetic Monte Carlo (kMC) simulations for two substrates miscuts 2deg and 4deg. The results are compared with experimentally…
Energetic particle irradiation of solids can cause surface ultra-smoothening, self-organized nanoscale pattern formation, or degradation of the structural integrity of nuclear reactor components. Periodic patterns including high-aspect…
We show that the electronic and atomic structure of carbon nanotubes undergo dramatic changes with hydrogen chemisorption from first principle calculations. Upon uniform exohydrogenation at half coverage, the cross sections of zigzag…
Three-dimensional direct numerical simulation of electrolysis is applied to investigate the growth and detachment of bubbles at electrodes. The moving gas-liquid interface is modeled employing the VOF-based method. To ensure the accuracy of…
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere…