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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 ...
Enhancement of mechanical properties of metallic glass nanolaminates via martensitic transformation: atomistic deformation mechanism
(Elsevier, 2019)
Metallic glasses with embedded crystalline phases have been experimentally reported to exhibit enhanced
mechanical properties. To further explore this observation, we employed molecular dynamics simulations to
study ...
Dynamics of Surfactant Clustering at Interfaces and Its Influence on the Interfacial Tension: Atomistic Simulation of a Sodium Hexadecane-Benzene Sulfonate-Tetradecane-Water System
(2018)
The process of equilibration of the tetradecane-water interface in the presence of sodium hexadecane-benzene sulfonate is studied using intensive atomistic molecular dynamics simulations. Starting as an initial point with ...
Atomistic simulation of single crystal copper nanowires under tensile stress: Influence of silver impurities in the emission of dislocations
(2014)
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 K) ...
Exploring the effect of the O -(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation
(2017)
Using molecular dynamics simulations a systematic study of the binding energy per cross sectional area for the water/n-alkane (hexane, octane, decane, dodecane and tetradecane) interfaces was performed. The effect of the ...
Atomistic simulation of soldering iron filled carbon nanotubes
(Elsevier, 2014)
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 ...
Statistical distribution of thermal vacancies close to the melting point
(Elsevier, 2015)
A detailed description of the statistical distribution of thermal vacancies in anhomogeneous crystal near
its melting point is presented, using the embedded atom model for copper as an example.As the tem-
perature ...
Confinement effects in irradiation of nanocrystalline diamond
(Elsevier, 2015)
Swift heavy ion irradiation does not generate amorphous tracks in diamond, contrary to what happens in graphite or in diamond-like carbon. Since nanocrystalline diamond is of interest for several technological applications ...
Insights of asphaltene aggregation mechanism from molecular dynamics simulation
(Universidad Nacional de Colombia (Sede Medellín). Facultad de Minas., 2015-01-01)
Asphaltene aggregation process was studied using molecular dynamics techniques. Four different structures were used. The first three molecules have a continental structure, with condensed aromatic cores, while the forth ...
Low-temperature anisotropic diffusion of helium in zircon: Implications for zircon (U–Th)/He thermochronometry
(PERGAMON-ELSEVIER SCIENCE LTD, 2007-06)
In the last decade the zircon (U–Th)/He (ZHe) thermochronometer has been applied to a variety of geologic problems. Although bulk diffusion coefficients for He in zircon are available from laboratory step-heating ...