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Mass-velocity and size-velocity distributions of ejecta cloud from shock-loaded tin surface using atomistic simulations  [PDF]
O. Durand,L. Soulard
Physics , 2015, DOI: 10.1063/1.4918537
Abstract: The mass (volume and areal densities) versus velocity as well as the size versus velocity distributions of a shock-induced cloud of particles are investigated using large scale molecular dynamics (MD) simulations. A generic 3D tin crystal with a sinusoidal free surface roughness (single wavelength) is set in contact with vacuum and shock-loaded so that it melts directly on shock. At the reflection of the shock wave onto the perturbations of the free surface, 2D sheets/jets of liquid metal are ejected. The simulations show that the distributions may be described by an analytical model based on the propagation of a fragmentation zone, from the tip of the sheets to the free surface, within which the kinetic energy of the atoms decreases as this zone comes closer to the free surface on late times. As this kinetic energy drives (i) the (self-similar) expansion of the zone once it has broken away from the sheet and (ii) the average size of the particles which result from fragmentation in the zone, the ejected mass and the average size of the particles progressively increase in the cloud as fragmentation occurs closer to the free surface. Though relative to nanometric scales, our model reproduces quantitatively experimental profiles and may help in their analysis.
Superstatistical velocity distributions of cold trapped ions in molecular dynamics simulations  [PDF]
I. Rouse,S. Willitsch
Physics , 2015, DOI: 10.1103/PhysRevA.92.053420
Abstract: We present a realistic molecular-dynamics treatment of laser-cooled ions in radiofrequency ion traps which avoids previously made simplifications such as modeling laser cooling as a friction force and combining individual heating mechanisms into a single effective heating force. Based on this implementation, we show that infrequent energetic collisions of single ions with background gas molecules lead to pronounced heating of the entire ion ensemble and a time-varying secular ensemble temperature which manifests itself in a superstatistical time-averaged velocity distribution of the ions. The effect of this finding on the experimental determination of ion temperatures and rate constants for cold chemical reactions is discussed.
Molecular dynamics simulation of high velocity deposition of metal nanoclusters  [cached]
Utkin A.V.,Golovnev I.F.,Fomin V.M.
EPJ Web of Conferences , 2011, DOI: 10.1051/epjconf/20101000026
Abstract: In the present study molecular dynamics simulations were performed for collisions of nanoclusters with the substrate for determining the mechanism of formation of bound states depending on the cluster size, impact velocity and angle of incidence. A highly efficient parallel code for three-dimensional molecular dynamics was developed.
The mass-velocity and intensity-velocity relations in jet-driven molecular outflows  [PDF]
Turlough P. Downes,Sylvie Cabrit
Physics , 2003, DOI: 10.1051/0004-6361:20030363
Abstract: We use numerical simulations to examine the mass-velocity and intensity-velocity relations in the CO J=2-1 and H$_2$ S(1)1-0 lines for jet-driven molecular outflows. Contrary to previous expectations, we find that the mass-velocity relation for the swept-up gas is a single power-law, with a shallow slope $\simeq -1.5$ and no break to a steeper slope at high velocities. An analytic bowshock model with no post-shock mixing is shown to reproduce this behaviour very well. We show that molecular dissociation and the temperature dependence of the line emissivity are both critical in defining the shape of the line profiles at velocities above $\sim$ 20 km s$^{-1}$. In particular, the simulated CO J=2-1 intensity-velocity relation does show a break in slope, even though the underlying mass distribution does not. These predicted CO profiles are found to compare remarkably well with observations of molecular outflows, both in terms of the slopes at low and high velocities and in terms of the range of break velocities at which the change in slope occurs. Shallower slopes are predicted at high velocity in higher excitation lines, such as H$_2$ S(1)1-0. This work indicates that, in jet-driven outflows, the CO J=2-1 intensity profile reflects the slope of the underlying mass-velocity distribution only at velocities $\le $ 20 km/s, and that higher temperature tracers are required to probe the mass distribution at higher speed.
Molecular Dynamics Simulations of Weak Detonations  [PDF]
Morag Am-Shallem,Yehuda Zeiri,Sergey V. Zybin,Ronnie Kosloff
Physics , 2011, DOI: 10.1103/PhysRevE.84.061122
Abstract: Detonation of a three-dimensional reactive non-isotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave. The terminal shock velocity is independent of the initiation conditions. Further analysis shows supersonic propagation decoupled from the dynamics of the decomposed material left behind the shock front. The dependence of the shock velocity on crystal nonlinear compressibility resembles solitary behavior. These properties categorize the phenomena as a weak detonation. The dependence of the detonation wave on microscopic potential parameters was investigated. An increase in detonation velocity with the reaction exothermicity reaching a saturation value is observed. In all other respects the model crystal exhibits typical properties of a molecular crystal.
Quasi-classical Molecular Dynamics Simulations of the Electron Gas: Dynamic properties  [PDF]
J. Ortner,F. Schautz,W. Ebeling
Physics , 1999, DOI: 10.1103/PhysRevE.56.4665
Abstract: Results of quasi-classical molecular dynamics simulations of the quantum electron gas are reported. Quantum effects corresponding to the Pauli and the Heisenberg principle are modeled by an effective momentum-dependent Hamiltonian. The velocity autocorrelation functions and the dynamic structure factors have been computed. A comparison with theoretical predictions was performed.
PREDICTING THE INTRA-CYCLIC VARIATION OF THE VELOCITY OF THE CENTRE OF MASS FROM SEGMENTAL VELOCITIES IN BUTTERFLY STROKE: A PILOT STUDY  [cached]
Tiago M. Barbosa,Ricardo J. Fernandes,Pedro Morouco,Joao P. Vilas-Boas
Journal of Sports Science and Medicine , 2008,
Abstract: The purpose of this study was to analyze the relationship between the intra-cycle variation of the horizontal velocity of displacement of the center of mass (dV), the hand's and feet's velocity, as well as, to identify the variables that most predict the dV's, in butterfly stroke. The study was divided in two parts. The aim of Part I was to investigate the behavior of variables in study at slow swimming velocities and the purpose of Part II was the same but at high swimming velocities. 3 male Portuguese swimmers and 1 female swimmer, of international level were studied in Part I. The swimmers were submitted to an incremental set of 200 m butterfly swims. In the Part II, 7 Portuguese male swimmers of national and international level were studied. Each swimmer performed two maximal 25 m butterfly swims. Both protocols were recorded from four different plans, allowing a 3D analysis. It was calculated the dV, the 3D components (Vx, Vy, Vz) of the hand's velocity and the 2D components (Vx, Vy) of the feet's velocity. Several variables presented significant correlation coefficients with dV at all selected velocities (high velocity ranged from r = 0.58 for Vx-out to r = 0.82 for Vy-1dwn; slow velocity ranged from r = -0.45 for Vx-1dwn to r=0.73 for Vx-ups; overall velocity ranged from r= 0.34 for Vz-ent to r = 0.82 for Vx-ins). It was also computed a regression model to predict dV. For high velocity (up to 1.75 ± 0.09 m.s-1), the variables that best predict dV were Vy during the first downbeat, Vx and Vy during the arm's insweep (r2 = 0.93). At slow velocity (up to 1.48 m.s-1), the variables included in the forward step-by-step regression model were Vx during upsweep, Vy and Vx during insweep (r2 = 0.69). For overall velocity, the variables that most fit the regression model were Vx during upsweep, Vy during second downbeat and Vz during entry (r2= 0.94). In order to reduce dV, butterfliers should increase hand's velocity in all orthogonal components at the end of the underwater path, should increase the vertical velocity during the downbeats and decrease the velocity during the hand's entry.
Molecular gas in the centre of nearby galaxies from VLT/SINFONI integral field spectroscopy - I. Morphology and mass inventory  [PDF]
X. Mazzalay,R. P. Saglia,Peter Erwin,M. H. Fabricius,S. P. Rusli,J. Thomas,R. Bender,M. Opitsch,N. Nowak,Michael J. Williams
Physics , 2012, DOI: 10.1093/mnras/sts204
Abstract: We present the first results of an analysis of the properties of the molecular gas in the nuclear regions (r < 300 pc) of a sample of six nearby galaxies, based on new high spatial resolution observations obtained in the K-band with the near-infrared integral field spectrograph SINFONI at the Very Large Telescope. We derive two-dimensional distributions of the warm molecular and ionized gas from the H2, Br_gamma and HeI emission lines present in the spectra of the galaxies. We find a range of morphologies, including bar- and ring-like distributions and either centrally peaked or off-centre emission. The morphologies of the molecular and the ionized gas are not necessarily coincident. The observed emission-line ratios point towards thermal processes as the principal mechanism responsible for the H2 excitation in the nuclear and circumnuclear regions of the galaxies, independently of the presence of an active nucleus. We find that a rescaling of the H2 2.12 microns emission-line luminosity by a factor beta~1200 gives a good estimate (within a factor of 2) of the total (cold) molecular gas mass. The galaxies of the sample contain large quantities of molecular gas in their centres, with total masses in the ~ 105 - 108 Msol range. Never the less, these masses correspond to less than 3 per cent of the stellar masses derived for the galaxies in these regions, indicating that the presence of gas should not affect black hole mass estimates based on the dynamical modelling of the stars. The high-spatial resolution provided by the SINFONI data allowed us to resolve a circumnuclear ring (with a radius of ~270 pc) in the galaxy NGC 4536. The measured values of the Br_gamma equivalent width and the HeI/Br_gamma emission-line ratio suggests that bursts of star formation occurred throughout this ring as recently as 6.5 Myr ago.
Forcing and Velocity Correlations in a Vibrated Granular Monolayer  [PDF]
Alexis Prevost,David A. Egolf,Jeffrey S. Urbach
Physics , 2002, DOI: 10.1103/PhysRevLett.89.084301
Abstract: The role of forcing on the dynamics of a vertically shaken granular monolayer is investigated. Using a flat plate, surprising negative velocity correlations are measured. A mechanism for this anti-correlation is proposed with support from both experimental results and molecular dynamics simulations. Using a rough plate, velocity correlations are positive, and the velocity distribution evolves from a gaussian at very low densities to a broader distribution at high densities. These results are interpreted as a balance between stochastic forcing, interparticle collisions, and friction with the plate.
Coupling all-atom molecular dynamics simulations of ions in water with Brownian dynamics  [PDF]
Radek Erban
Physics , 2015,
Abstract: Molecular dynamics (MD) simulations of ions (K$^+$, Na$^+$, Ca$^{2+}$ and Cl$^-$) in aqueous solutions are investigated. Water is described using the SPC/E model. A stochastic coarse-grained description for ion behaviour is presented and parameterized using MD simulations. It is given as a system of coupled stochastic and ordinary differential equations, describing the ion position, velocity and acceleration. The stochastic coarse-grained model provides an intermediate description between all-atom MD simulations and Brownian dynamics (BD) models. It is used to develop a multiscale method which uses all-atom MD simulations in parts of the computational domain and (less detailed) BD simulations in the remainder of the domain.
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