Now showing items 11-20 of 137
On the existence of ordered phases of encapsulated diamondoids into carbon nanotubes
We have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest ...
Atomistic simulation of track formation by energetic recoils in zircon
(Iop Publishing LtdBristolInglaterra, 2010)
Nanoindentation and nanoscratching of iron: Atomistic simulation of dislocation generation and reactions
(Elsevier Science, 2014-05-08)
Using molecular-dynamics simulation, we study nanoindentation and scratching in an Fe (1 0 0) surface. We find an indentation hardness of 20 GPa in good agreement with experiment and previous simulations. The length of the ...
Atomistic Study of Water Confined in Silica.
(Sociedade Brasileira de FísicaÁguas de Lindóia, 2013-05-13)
In this work, we have used a combined of atomistic simulation methods to explore the effects of confinement of water molecules between silica surfaces. Firstly, the mechanical properties of water severe confined (~3A) ...
Atomistic simulation of the mechanical response of a nanoporous body-centered cubic metal
(Elsevier Inc, 2013-05)
Uniaxial strain compression of a Ta monocrystal containing randomly placed nanovoids was studied using molecular dynamics simulations. Interacting voids decrease the stress required for the onset of plasticity, in ...
Dielectric and piezoelectric properties of BiFeO3 from molecular dynamics simulations
(Pergamon-Elsevier Science Ltd, 2015-06)
A first-principles based atomistic scheme is used to investigate the dielectric and piezoelectric properties of BiFeO3. The atomistic model fitted from first-principles calculations reproduces very well the structural and ...
Atomistic simulation of soldering iron filled carbon nanotubes
The melting and soldering processes of two iron filled carbon nanotubes is explored by means of classical molecular dynamics, in order to develop an understanding of the underlying mechanisms that govern the dynamics of ...
The stability of hollow nanoparticles and the simulation temperature ramp
(Royal SOC. chemistry, 2018-05)
Hollow nanoparticles (hNPs) are of interest because their large cavities and small thickness give rise to a large surface to volume ratio. However, in general they are not in equilibrium and far from their global energy ...