Related papers: Surface-Induced Phase Transition During Coalescenc…
Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic…
We investigate the coalescence of surfactant-laden water droplets by using several different surfactant types and a wide range of concentrations by means of a coarse-grained model obtained by the statistical associating fluid theory. Our…
The theory of size effects of the properties of nanocrystalline ferroelectric ceramic or nanoparticle powder allowing for surface tension and depolarization field is proposed. Surface tension was included into free energy functional and…
In this work, we combine electron microscopy measurements of the surface compositions in Cu-Au nanoparticles and atomistic simulations to investigate the effect of gold segregation. While this mechanism has been extensively investigated…
We developed a technique to determine suitable spin models for small embedded clusters of arbitrary geometry by combining the spin-cluster expansion with the relativistic disordered local moment scheme. We present results for uncovered and…
Hetero-epitaxial growth on a strain-relief vicinal patterned substrate has revealed unprecedented 2D long range ordered growth of uniform cobalt nanostructures. The morphology of a Co sub-monolayer deposit on a Au(111) reconstructed vicinal…
Context. The level of porosity of interstellar ices - largely comprised of amorphous solid water (ASW) - contains clues on the trapping capacity of other volatile species and determines the surface accessibility that is needed for solid…
The time evolution of temperatures of anisotropic nanoparticles in two and three-body systems are simulated for various relative orientations. Nanoparticles are immersed in a thermal bath at constant temperature. It is shown that in…
In frameworks of scaling theory of phase transitions and critical phenomena the structure of melt-crystallized polymers is discussed. The model constructed follows drawing polymeric materials and dissipating the energy during the transition…
Bubble nucleation in liquid confined in nanochannel is studied using molecular dynamics simulations and compared against nucleation in the liquid over smooth (i.e. without confinement). Nucleation is achieved by heating part of a surface to…
Molecular dynamic simulations were performed for ice Ih with a free surface. The simulations were carried out at several temperatures and each run lasted more than 7ns. At high temperatures the ice melts. It is demonstrated that the melting…
Co-based nanostructures ranging from core-shell to hollow nanoparticles were produced by varying the reaction time and the chemical environment during the thermal decomposition of Co2(CO)8. Both structural characterization and kinetic model…
We present a microscopic model for nanoparticles, of the maghemite ($\gamma $% -Fe$_{2}$O$_{3}$) type, and perform classical Monte Carlo simulations of their magnetic properties. On account of M\"{o}ssbauer spectroscopy and high-field…
Nanoparticle-Enhanced Phase Change Materials (NePCM) have been a subject of intensive research owing to their potential for enhanced thermo-physical properties. However, their behavior during phase change processes, such as melting or…
Evolution of structure of spherical SiO2 nanoparticles upon cooling from the melt has been investigated via molecular-dynamics (MD) simulations under non-periodic boundary conditions (NPBC). We use the pair interatomic potentials which have…
The issue of the stability of Pickering emulsions is tackled at a mesoscopic level using dissipative particle dynamics simulations within the Adiabatic Biased Molecular Dynamics framework. We consider the early stage of the coalescence…
Au-Cu bimetallic nanoparticles (NPs) grown on TiO 2 (110) have been followed in-situ using grazing incidence x-ray diffraction and x-ray photoemission spectroscopy from their synthesis to their exposure to a CO/O 2 mixture at low pressure…
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…
New insights into controlling nanowire merging phenomena are demonstrated in growth of thin ZnO nanowires using monodispersed Au colloidal nanoparticles as catalyst. Both nanowire diameter and density were found to be strongly dependent on…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…