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Las Palmeras Molecular Dynamics: A flexible and modular molecular dynamics code
(ELSEVIER SCIENCE BV, 2010-08-25)
Las Palmeras Molecular Dynamics (LPMD) is a highly modular and extensible molecular dynamics (MD)
code using interatomic potential functions. LPMD is able to perform equilibrium MD simulations of bulk
crystalline solids, ...
Exploration of the (ethanol)4-water heteropentamers potential energy surface by simulated annealing and Ab initio molecular dynamics
(2011)
A DFT electronic structure study of the (ethanol)4-water heteropentamers at the B3LYP/6-31+G(d) model chemistry was carried out. To get determine possible configurations, the potential energy surface (PES) was explored ...
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 ...
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) ...
Molecular dynamics simulation of nanoindentation in cr, al layers and al/cr bilayers, using a hard spherical nanoindenter
(Universidad Nacional de Colombia Sede Medellín, 2014-08-25)
Three-dimensional molecular dynamics (MD) simulations of a nanoindentation technique using the hard sphere method for Cr (bcc) and Al (fcc) thin films and (Cr/Al)n (n=1,2) systems were carried out. For the model implementation, ...
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 ...
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 ...
Structure and aggregation number of a lyotropic liquid crystal: A fluorescence quenching and molecular dynamics study
(AMER CHEMICAL SOC, 2004-07-06)
The structure and aggregation number of a discotic lyotropic liquid crystal, prepared from tetradecyltrimethylammonium chloride (TDTMACI)/decanol (DeOH)/NaCI/H2O, have been examined using fluorescence quenching of pyrene ...
Dynamic precision control in single-grit scratch tests using acoustic emission signals
(Springer, 2015)
Acoustic emission (AE) is very sensitive to minuscule molecular changes which allow it to be used in a dynamic control manner. The work presented here specifically investigates approaching grit and workpiece interaction ...
Understanding the stability of Hollow nanoparticles with polycrystalline shellss
(American Chemical Society, 2020)
The existence of polycrystalline shells has been widely reported in the synthesis of hollow nanoparticles; however, the exact role displayed by the grain boundaries on the stability has been scarcely studied. By including ...