Now showing items 1-10 of 96
Molecular dynamics and Monte Carlo simulations of the sputtering of a nanoporous solid
We calculate the sputtering induced on a nanoporous material by fast penetrating ions, such as those used for track formation and surface modification, in order to better understand and quantify the ejection and redeposition ...
Controlled route to the fabrication of carbon and boron nitride nanoscrolls: A molecular dynamics investigation
Carbon nanoscrolls (graphene layers rolled up into papyrus-like tubular structures) are nanostructures with unique and interesting characteristics that could be exploited to build several new nanodevices. However, an ...
Diffusion of Pd clusters on Pd(111) surfaces: a molecular dynamics study
(Elsevier Science BvAmsterdamHolanda, 2000)
Atomistic simulation of single crystal copper nanowires under tensile stress: Influence of silver impurities in the emission of dislocations
The transition from elastic to plastic behaviour in single crystal copper nanowires under uniaxial tensile stress at different concentrations of silver (0.0–0.5 at.% Ag) and at different temperatures (0.1, 100, and 300 ...
Penetration scaling in atomistic simulations of hypervelocity impact
We present atomistic molecular dynamics simulations of the impact of copper nano particles at 5 km s 1 on copper films ranging in thickness from from 0.5 to 4 times the projectile diameter. We access both penetration and ...
Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation
(Taylor & Francis LtdAbingdonInglaterra, 2010)
Structured and Unstructured Binding of an Intrinsically Disordered Protein as Revealed by Atomistic Simulations
(American Chemical Society, 2016-06)
Intrinsically disordered proteins (IDPs) are a set of proteins that lack a definite secondary structure in solution. IDPs can acquire tertiary structure when bound to their partners; therefore, the recognition process must ...
Dynamical behavior of the phase transition of epitaxial BaTiO_3 from atomistic simulations
(Elsevier Science, 2009-10-01)
Using an atomistic shell model we study the temperature dependence of the ferroelectric properties of BaTiO3 under biaxial compressive strain applicable to growth on perovskites substrate. Molecular dynamics simulations ...
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 ...