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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 883 records · Page 49
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DOE OSTI2014

Modification of vortex dynamics and transport properties of transitional axisymmetric jets using zero-net-mass-flux actuation

We study the near field of a zero-net-mass-flux (ZNMF) actuated round jet using direct numerical simulations. The Reynolds number of the jet Re{sub D} = 2000 and three ZNMF actuators are used, evenly distributed over a circle, and directed towards the main jet. The actuators are triggered in phase, and have a relatively low momentum coefficient of C{sub μ} = 0.0049 each. We study four different control frequencies with Strouhal numbers ranging from St{sub D} = 0.165 to St{sub D} = 1.32; next to that, also two uncontrolled baseline cases are included in the study. We find that this type of ZNMF actuation leads to strong deformations of the near-field jet region that are very similar to those observed for non-circular jets. At the end of the jet's potential core (x/D = 5), the jet-column cross section is deformed into a hexagram-like geometry that results from strong modifications of the vortex structures. Two mechanisms lead to these modifications, i.e., (i) self-deformation of the jet's primary vortex rings started by distortions in their azimuthal curvature by the actuation, and (ii) production of side jets by the development and subsequent detachment of secondary streamwise vortex pairs. Further downstream (x/D = 10), the jet transforms into a triangular pattern, as the sharp corner regions of the hexagram entrain fluid and spread. We further investigate the global characteristics of the actuated jets. In particular when using the jet preferred frequency, i.e., St{sub D} = 0.33, parameters such as entrainment, centerline decay rate, and mean turbulent kinetic energy are significantly increased. Furthermore, high frequency actuation, i.e., St{sub D} = 1.32, is found to suppress the mechanisms leading to large scale structure growth and turbulent kinetic energy production. The simulations further include a passive scalar equation, and passive scalar mixing is also quantified and visualized.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Asynchronous symmetry-based sequences for homonuclear dipolar recoupling in solid-state nuclear magnetic resonance

We show a theoretical framework, based on triple-mode Floquet theory, to analyze recoupling sequences derived from symmetry-based pulse sequences, which have a non-vanishing effective field and are not rotor synchronized. We analyze the properties of one such sequence, a homonuclear double-quantum recoupling sequence derived from the C7{sub 2}{sup 1} sequence. The new asynchronous sequence outperforms the rotor-synchronized version for spin pairs with small dipolar couplings in the presence of large chemical-shift anisotropy. The resonance condition of the new sequence is analyzed using triple-mode Floquet theory. Analytical calculations of second-order effective Hamiltonian are performed to compare the efficiency in suppressing second-order cross terms. Experiments and numerical simulations are shown to corroborate the results of the theoretical analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Active synchronization between two different chaotic dynamical system

In this paper we investigate on the synchronization problem between two different chaotic dynamical system based on the Lyapunov stability theorem by using nonlinear control functions. Active control schemes are used for synchronization Liu system as drive and Rossler system as response. Numerical simulation by using Maple software are used to show effectiveness of the proposed schemes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Fourier transform-based scattering-rate method for self-consistent simulations of carrier transport in semiconductor heterostructures

We present a self-consistent model for carrier transport in periodic semiconductor heterostructures completely formulated in the Fourier domain. In addition to the Hamiltonian for the layer system, all expressions for the scattering rates, the applied electric field, and the carrier distribution are treated in reciprocal space. In particular, for slowly converging cases of the self-consistent solution of the Schrödinger and Poisson equations, numerous transformations between real and reciprocal space during the iterations can be avoided by using the presented method, which results in a significant reduction of computation time. Therefore, it is a promising tool for the simulation and efficient design of complex heterostructures such as terahertz quantum-cascade lasers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Investigation of point and extended defects in electron irradiated silicon—Dependence on the particle energy

This work is focusing on generation, time evolution, and impact on the electrical performance of silicon diodes impaired by radiation induced active defects. n-type silicon diodes had been irradiated with electrons ranging from 1.5 MeV to 27 MeV. It is shown that the formation of small clusters starts already after irradiation with high fluence of 1.5 MeV electrons. An increase of the introduction rates of both point defects and small clusters with increasing energy is seen, showing saturation for electron energies above ∼15 MeV. The changes in the leakage current at low irradiation fluence-values proved to be determined by the change in the configuration of the tri-vacancy (V{sub 3}). Similar to V{sub 3}, other cluster related defects are showing bistability indicating that they might be associated with larger vacancy clusters. The change of the space charge density with irradiation and with annealing time after irradiation is fully described by accounting for the radiation induced trapping centers. High resolution electron microscopy investigations correlated with the annealing experiments revealed changes in the spatial structure of the defects. Furthermore, it is shown that while the generation of point defects is well described by the classical Non Ionizing Energy Loss (NIEL), the formation of small defect clusters is better described by the “effective NIEL” using results from molecular dynamics simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Sequential data assimilation for single-molecule FRET photon-counting data

Data assimilation is a statistical method designed to improve the quality of numerical simulations in combination with real observations. Here, we develop a sequential data assimilation method that incorporates one-dimensional time-series data of smFRET (single-molecule Förster resonance energy transfer) photon-counting into conformational ensembles of biomolecules derived from “replicated” molecular dynamics (MD) simulations. A particle filter using a large number of “replicated” MD simulations with a likelihood function for smFRET photon-counting data is employed to screen the conformational ensembles that match the experimental data. We examine the performance of the method using emulated smFRET data and coarse-grained (CG) MD simulations of a dye-labeled polyproline-20. The method estimates the dynamics of the end-to-end distance from smFRET data as well as revealing that of latent conformational variables. The particle filter is also able to correct model parameter dependence in CG MD simulations. We discuss the applicability of the method to real experimental data for conformational dynamics of biomolecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Critical current and linewidth reduction in spin-torque nano-oscillators by delayed self-injection

Based on theoretical models, the dynamics of spin-torque nano-oscillators can be substantially modified by re-injecting the emitted signal to the input of the oscillator after some delay. Numerical simulations for vortex magnetic tunnel junctions show that with reasonable parameters this approach can decrease critical currents as much as 25% and linewidths by a factor of 4. Analytical calculations, which agree well with simulations, demonstrate that these results can be generalized to any kind of spin-torque oscillator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

Since the seminal paper by Panagiotopoulos [Mol. Phys. 61, 813 (1997)], the Gibbs ensemble Monte Carlo (GEMC) method has been the most popular particle-based simulation approach for the computation of vapor–liquid phase equilibria. However, the validity of GEMC simulations in the near-critical region has been questioned because rigorous finite-size scaling approaches cannot be applied to simulations with fluctuating volume. Valleau [Mol. Simul. 29, 627 (2003)] has argued that GEMC simulations would lead to a spurious overestimation of the critical temperature. More recently, Patel et al. [J. Chem. Phys. 134, 024101 (2011)] opined that the use of analytical tail corrections would be problematic in the near-critical region. To address these issues, we perform extensive GEMC simulations for Lennard-Jones particles in the near-critical region varying the system size, the overall system density, and the cutoff distance. For a system with N = 5500 particles, potential truncation at 8σ and analytical tail corrections, an extrapolation of GEMC simulation data at temperatures in the range from 1.27 to 1.305 yields T{sub c} = 1.3128 ± 0.0016, ρ{sub c} = 0.316 ± 0.004, and p{sub c} = 0.1274 ± 0.0013 in excellent agreement with the thermodynamic limit determined by Potoff and Panagiotopoulos [J. Chem. Phys. 109, 10914 (1998)] using grand canonical Monte Carlo simulations and finite-size scaling. Critical properties estimated using GEMC simulations with different overall system densities (0.296 ≤ ρ{sub t} ≤ 0.336) agree to within the statistical uncertainties. For simulations with tail corrections, data obtained using r{sub cut} = 3.5σ yield T{sub c} and p{sub c} that are higher by 0.2% and 1.4% than simulations with r{sub cut} = 5 and 8σ but still with overlapping 95% confidence intervals. In contrast, GEMC simulations with a truncated and shifted potential show that r{sub cut} = 8σ is insufficient to obtain accurate results. Additional GEMC simulations for hard-core square-well particles with various ranges of the attractive well and for n-decane molecules represented by the TraPPE force field yield data that support the trends observed for Lennard-Jones particles. The finite-size dependence of the critical properties obtained from GEMC simulations is significantly smaller than those from grand-canonical ensemble simulations. Thus, when resources are not available for a rigorous finite-size scaling study, GEMC simulations provide a straightforward route to determine fairly accurate critical properties using relatively small system sizes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Dynamic model based on voltage transfer curve for pattern formation in dielectric barrier glow discharge

Simulation work is very important for understanding the formation of self-organized discharge patterns. Previous works have witnessed different models derived from other systems for simulation of discharge pattern, but most of these models are complicated and time-consuming. In this paper, we introduce a convenient phenomenological dynamic model based on the basic dynamic process of glow discharge and the voltage transfer curve (VTC) to study the dielectric barrier glow discharge (DBGD) pattern. VTC is an important characteristic of DBGD, which plots the change of wall voltage after a discharge as a function of the initial total gap voltage. In the modeling, the combined effect of the discharge conditions is included in VTC, and the activation-inhibition effect is expressed by a spatial interaction term. Besides, the model reduces the dimensionality of the system by just considering the integration effect of current flow. All these greatly facilitate the construction of this model. Numerical simulations turn out to be in good accordance with our previous fluid modeling and experimental result.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Incoherent synchrotron emission of laser-driven plasma edge

When a relativistically intense linearly polarized laser pulse is incident on an overdense plasma, a dense electron layer is formed on the plasma edge which relativistic motion results in high harmonic generation, ion acceleration, and incoherent synchrotron emission of gamma-photons. Here we present a self-consistent analytical model that describes the edge motion and apply it to the problem of incoherent synchrotron emission by ultrarelativistic plasma electrons. The model takes into account both coherent radiation reaction from high harmonics and incoherent radiation reaction in the Landau–Lifshitz form. The analytical results are in agreement with 3D particle-in-cell simulations in a certain parameter region that corresponds to the relativistic electronic spring interaction regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Adaptive non-collinear autocorrelation of few-cycle pulses with an angular tunable bi-mirror

Adaptive autocorrelation with an angular tunable micro-electro-mechanical system is reported. A piezo-actuated Fresnel bi-mirror structure was applied to measure the second order autocorrelation of near-infrared few-cycle laser pulses in a non-collinear setup at tunable superposition angles. Because of enabling measurements with variable scaling and minimizing the influence of distortions by adaptive self-reconstruction, the approach extends the capability of autocorrelators. Flexible scaling and robustness against localized amplitude obscurations are demonstrated. The adaptive reconstruction of temporal frequency information by the Fourier analysis of autocorrelation data is shown. Experimental results and numerical simulations of the beam propagation and interference are compared for variable angles.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Retention modeling for ultra-thin density of Cu-based conductive bridge random access memory (CBRAM)

We investigate the effect of Cu concentration On-state resistance retention characteristics of W/Cu/Ti/HfO{sub 2}/Pt memory cell. The development of RRAM device for application depends on the understanding of the failure mechanism and the key parameters for device optimization. In this study, we develop analytical expression for cations (Cu{sup +}) diffusion model using Gaussian distribution for detailed analysis of data retention time at high temperature. It is found that the improvement of data retention time depends not only on the conductive filament (CF) size but also on Cu atoms concentration density in the CF. Based on the simulation result, better data retention time is observed for electron wave function associated with Cu{sup +} overlap and an extended state formation. This can be verified by analytical calculation of Cu atom defects inside the filament, based on Cu{sup +} diffusion model. The importance of Cu diffusion for the device reliability and the corresponding local temperature of the filament were analyzed by COMSOL Multiphysics simulation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Femtosecond stimulated Raman spectroscopy as a tool to detect molecular vibrations in ground and excited electronic states

We give a detailed theoretical analysis of the simplest variant of femtosecond stimulated Raman spectroscopy, where a picosecond Raman pump pulse and a femtosecond Raman probe pulse are applied resonantly to a chromophore in thermal equilibrium in the ground electronic state. We demonstrate that this technique is capable of the detection of dephasing-free Raman-like lines revealing vibrational modes not only in the electronic ground state but also in the excited electronic state of the chromophore. The analytical results obtained with simplifying assumptions for the shape of the laser pulses are substantiated by numerical simulations with realistic laser pulses, employing the equation-of-motion phase-matching approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Effect of pumping level on the uniformity of the power and spectrum distributions over the emitting aperture of cw laser diode bars

Thermal parameters of cw laser diode bars (LDBs) have been studied experimentally and using 3D simulation in order to identify factors limiting their output power and operational life. Using a thermal camera, we have obtained thermal field images of 47-cluster LDBs with an aperture fill factor of 50 %, packaged in a heat spreader of the C – S mount type. Distributions of the output power and emission spectrum of the emitting clusters have been measured by a probing method. The simulation results and experimental data have been analysed, compared and discussed. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Acceleration of electrons in the interaction of a subterawatt laser pulse with a nonuniform plasma

We consider the effect of nonlinear self-focusing and self-modulation processes on the acceleration of electrons in the interaction of a subterawatt femtosecond laser pulse with a gas jet plasma. A three-dimensional particle-in-cell (3D PIC) simulation of the interaction of laser radiation with a low-density nonuniform plasma shows that laser pulse self-focusing that arises when the critical power of relativistic self-focusing determined by the local concentration of plasma electrons exceeds the pulse power results in efficient generation of a plasma wave. Due to a decrease in the phase velocity of the wake plasma wave generated via self-modulation of the laser pulse, electrons are trapped into the accelerating phase of the plasma wave and are accelerated to energies of ∼10 MeV. It is demonstrated that under the conditions for limiting the electrons’ acceleration region by the length of their dephasing, quasi-monoenergetic electron bunches with a characteristic energy of ∼9 MeV can be produced. The effective temperature of the accelerated electrons and their angular distribution, obtained by 3D PIC simulation, are in good agreement with those determined in the experiment. (paper)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

NUMERICAL SIMULATIONS OF SPICULE ACCELERATION

Observations in the H{alpha} line of hydrogen and the H and K lines of singly ionized calcium on the solar limb reveal the existence of structures with jet-like behavior, usually designated as spicules. The driving mechanism for such structures remains poorly understood. Sterling et al. shed some light on the problem mimicking reconnection events in the chromosphere with a one-dimensional code by injecting energy with different spatial and temporal distributions and tracing the thermodynamic evolution of the upper chromospheric plasma. They found three different classes of jets resulting from these injections. We follow their approach but improve the physical description by including non-LTE cooling in strong spectral lines and non-equilibrium hydrogen ionization. Increased cooling and conversion of injected energy into hydrogen ionization energy instead of thermal energy both lead to weaker jets and smaller final extent of the spicules compared with Sterling et al. In our simulations we find different behavior depending on the timescale for hydrogen ionization/recombination. Radiation-driven ionization fronts also form.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

ON THE IMPACT OF THREE DIMENSIONS IN SIMULATIONS OF NEUTRINO-DRIVEN CORE-COLLAPSE SUPERNOVA EXPLOSIONS

We present one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) hydrodynamical simulations of core-collapse supernovae including a parameterized neutrino heating and cooling scheme in order to investigate the critical core neutrino luminosity (L{sub crit}) required for explosion. In contrast to some previous works, we find that 3D simulations explode later than 2D simulations, and that L{sub crit} at fixed mass accretion rate is somewhat higher in three dimensions than in two dimensions. We find, however, that in two dimensions L{sub crit} increases as the numerical resolution of the simulation increases. In contrast to some previous works, we argue that the average entropy of the gain region is in fact not a good indicator of explosion but is rather a reflection of the greater mass in the gain region in two dimensions. We compare our simulations to semi-analytic explosion criteria and examine the nature of the convective motions in two dimensions and three dimensions. We discuss the balance between neutrino-driven buoyancy and drag forces. In particular, we show that the drag force will be proportional to a buoyant plume's surface area while the buoyant force is proportional to a plume's volume and, therefore, plumes with greater volume-to-surface-area ratios will rise more quickly. We show that buoyant plumes in two dimensions are inherently larger, with greater volume-to-surface-area ratios, than plumes in three dimensions. In the scenario that the supernova shock expansion is dominated by neutrino-driven buoyancy, this balance between buoyancy and drag forces may explain why 3D simulations explode later than 2D simulations and why L{sub crit} increases with resolution. Finally, we provide a comparison of our results with other calculations in the literature.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

First-epoch VLBA imaging of 20 new TeV blazars

We present Very Long Baseline Array (VLBA) images of 20 TeV blazars not previously well studied on the parsec scale. All 20 of these sources are high-frequency peaked BL Lac objects (HBLs). Observations were made between August and December of 2013 at a frequency of 8.4 GHz. These observations represent the first epoch of a VLBA monitoring campaign on these blazars, and they significantly increase the fraction of TeV HBLs studied with high-resolution imaging. The peak very long baseline interferometry (VLBI) flux densities of these sources range from ∼10 to ∼100 mJy bm{sup –1}, and parsec-scale jet structure is detected in all sources. About half of the VLBI cores are resolved, with brightness temperature upper limits of a few times 10{sup 10} K, and we find that a brightness temperature of ∼2 × 10{sup 10} K is consistent with the VLBI data for all but one of the sources. Such brightness temperatures do not require any relativistic beaming to reduce the observed value below commonly invoked intrinsic limits; however, the lack of detection of counterjets does place a modest limit on the bulk Lorentz factor of γ ≳ 2. These data are thus consistent with a picture where weak-jet sources like the TeV HBLs develop significant velocity structures on parsec scales. We also extend consideration to the full sample of TeV HBLs by combining the new VLBI data with VLBI and gamma-ray data from the literature. By comparing measured VLBI and TeV fluxes to samples with intrinsically uncorrelated luminosities generated by Monte Carlo simulations, we find a marginally significant correlation between the VLBI and TeV fluxes for the full TeV HBL sample.

79 ASTRONOMY AND ASTROPHYSICS↗