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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 1,765 records · Page 98
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DOE OSTI2015

Development of general X-ray scattering model

X-ray scattering is a complex process made difficult to describe due to the effects of a complex energy spectrum interacting with a wide range of material types in complex geometry. The scattering is further complicated by the volume of material illuminated and the experimental configuration of the data acquisition. The importance of accounting for the key physics in scattering modeling is critical to the viability of the model. For example, scattering in the detector and the speed of the detector, as measured by the absorbed dose needed to produce a signal, are important in capturing undercut effects. Another example is the noise properties of the detectors are dependent on photon energy. We report on a semi-empirical treatment of x-ray scattering that includes a full energy treatment for a wide range of material types. We also include complex geometry effects that the part shape introduces. The treatment is based on experimental measurements using an energy dispersive germanium detector over energies from treatment is showing good results with experimental measurements of the scattering component agreeing with the model results to the 10% level over the range of x-ray energies and materials typical in industrial applications. Computation times for this model are in the 20 keV to 320 keV. Detector stripping routines for detector artifacts were developed. The computation time is in the range of a few minutes on a typical PC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Comparison of formulas for resonant interactions between energetic electrons and oblique whistler-mode waves

Test particle simulation is a useful method for studying both linear and nonlinear wave-particle interactions in the magnetosphere. The gyro-averaged equations of particle motion for first-order and other cyclotron harmonic resonances with oblique whistler-mode waves were first derived by Bell [J. Geophys. Res. 89, 905 (1984)] and the most recent relativistic form was given by Ginet and Albert [Phys. Fluids B 3, 2994 (1991)], and Bortnik [Ph.D. thesis (Stanford University, 2004), p. 40]. However, recently we found there was a (−1){sup l−1} term difference between their formulas of perpendicular motion for the lth-order resonance. This article presents the detailed derivation process of the generalized resonance formulas, and suggests a check of the signs for self-consistency, which is independent of the choice of conventions, that is, the energy variation equation resulting from the momentum equations should not contain any wave magnetic components, simply because the magnetic field does not contribute to changes of particle energy. In addition, we show that the wave centripetal force, which was considered small and was neglect in previous studies of nonlinear interactions, has a profound time derivative and can significantly enhance electron phase trapping especially in high frequency waves. This force can also bounce the low pitch angle particles out of the loss cone. We justify both the sign problem and the missing wave centripetal force by demonstrating wave-particle interaction examples, and comparing the gyro-averaged particle motion to the full particle motion under the Lorentz force.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Backward-propagating MeV electrons from 10{sup 18} W/cm{sup 2} laser interactions with water

We present an experimental study of the generation of ∼MeV electrons opposite to the direction of laser propagation following the relativistic interaction at normal incidence of a ∼3 mJ, 10{sup 18} W/cm{sup 2} short pulse laser with a flowing 30 μm diameter water column target. Faraday cup measurements record hundreds of pC charge accelerated to energies exceeding 120 keV, and energy-resolved measurements of secondary x-ray emissions reveal an x-ray spectrum peaking above 800 keV, which is significantly higher energy than previous studies with similar experimental conditions and more than five times the ∼110 keV ponderomotive energy scale for the laser. We show that the energetic x-rays generated in the experiment result from backward-going, high-energy electrons interacting with the focusing optic, and vacuum chamber walls with only a small component of x-ray emission emerging from the target itself. We also demonstrate that the high energy radiation can be suppressed through the attenuation of the nanosecond-scale pre-pulse. These results are supported by 2D particle-in-cell simulations of the laser-plasma interaction, which exhibit beam-like backward-propagating MeV electrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

The ArgoNeuT Experiment

The ArgoNeuT (Argon Neutrino Test) Experiment ran on the NuMI beam line at the Fermi National Accelerator Laboratory, from Sep 2009 to Feb 2010. It is the first stage of the US R and D effort on using Liquid Argon Time Projection Chambers (LArTPCs) as neutrino detectors. ArgoNeuT has collected thousands of beam neutrino events in the 0.1 -10 GeV energy range during its run and, apart from fulfilling its R and D goals, is now publishing physics results, including the first measurement of the inclusive muon neutrino charged current differential cross sections on argon. These proceedings will present these results, together with the perspectives for ongoing and future analyses, as well as ideas for running the detector in a test beam of charged particles.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations

In this letter, we report on the evaluation of diphenylalanine (FF), dityrosine (YY), and phenylalanine-tryptophan (FW) self-assembled peptide nanotube structures for electronics and photonics applications. Realistic bulk peptide nanotube material models were used in density functional theory calculations to mimic the well-ordered tubular nanostructures. Importantly, validated functionals were applied, specifically by using a London dispersion correction to model intertube interactions and a range-separated hybrid functional for accurate bandgap calculations. Bandgaps were found consistent with available experimental data for FF, and also corroborate the higher conductance reported for FW in comparison to FF peptide nanotubes. Interestingly, the predicted bandgap for the YY tubular nanostructure was found to be slightly higher than that of FW, suggesting higher conductance as well. In addition, the band structure calculations along the high symmetry line of nanotube axis revealed a direct bandgap for FF. The results enhance our understanding of the electronic properties of these material systems and will pave the way into their application in devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Chiral assembly of weakly curled hard rods: Effect of steric chirality and polarity

We theoretically investigate the pitch of lyotropic cholesteric phases composed of slender rods with steric chirality transmitted via a weak helical deformation of the backbone. In this limit, the model is amenable to analytical treatment within Onsager theory and a closed expression for the pitch versus concentration and helical shape can be derived. Within the same framework, we also briefly review the possibility of alternative types of chiral order, such as twist-bend or screw-like nematic phases, finding that cholesteric order dominates for weakly helical distortions. While long-ranged or “soft” chiral forces usually lead to a pitch decreasing linearly with concentration, steric chirality leads to a much steeper decrease of quadratic nature. This reveals a subtle link between the range of chiral intermolecular interaction and the pitch sensitivity with concentration. A much richer dependence on the thermodynamic state is revealed for polar helices where parallel and anti-parallel pair alignments along the local director are no longer equivalent. It is found that weak temperature variations may lead to dramatic changes in the pitch, despite the lyotropic nature of the assembly.

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

Proton-detected 3D {sup 1}H/{sup 13}C/{sup 1}H correlation experiment for structural analysis in rigid solids under ultrafast-MAS above 60 kHz

A proton-detected 3D {sup 1}H/{sup 13}C/{sup 1}H chemical shift correlation experiment is proposed for the assignment of chemical shift resonances, identification of {sup 13}C-{sup 1}H connectivities, and proximities of {sup 13}C-{sup 1}H and {sup 1}H-{sup 1}H nuclei under ultrafast magic-angle-spinning (ultrafast-MAS) conditions. Ultrafast-MAS is used to suppress all anisotropic interactions including {sup 1}H-{sup 1}H dipolar couplings, while the finite-pulse radio frequency driven dipolar recoupling (fp-RFDR) pulse sequence is used to recouple dipolar couplings among protons and the insensitive nuclei enhanced by polarization transfer technique is used to transfer magnetization between heteronuclear spins. The 3D experiment eliminates signals from non-carbon-bonded protons and non-proton-bonded carbons to enhance spectral resolution. The 2D (F1/F3) {sup 1}H/{sup 1}H and 2D {sup 13}C/{sup 1}H (F2/F3) chemical shift correlation spectra extracted from the 3D spectrum enable the identification of {sup 1}H-{sup 1}H proximity and {sup 13}C-{sup 1}H connectivity. In addition, the 2D (F1/F2) {sup 1}H/{sup 13}C chemical shift correlation spectrum, incorporated with proton magnetization exchange via the fp-RFDR recoupling of {sup 1}H-{sup 1}H dipolar couplings, enables the measurement of proximities between {sup 13}C and even the remote non-carbon-bonded protons. The 3D experiment also gives three-spin proximities of {sup 1}H-{sup 1}H-{sup 13}C chains. Experimental results obtained from powder samples of L-alanine and L-histidine ⋅ H{sub 2}O ⋅ HCl demonstrate the efficiency of the 3D experiment.

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

Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G{sub 0}W{sub 0}, GW{sub 0} to partially self-consistent sc-GW{sub 0}, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW{sub 0}-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Asymmetric acoustic transmission in multiple frequency bands

We report both experimentally and numerically that the multi-band device of the asymmetric acoustic transmission is realized by placing two periodic gratings with different periods on both sides of two brass plates immersed in water. The asymmetric acoustic transmission can exist in four frequency bands below 1500 kHz, which arises from the interaction between various diffractions from the two gratings and Lamb modes in the brass plates immersed in water. The results indicate that the device has the advantages of multiple band, broader bandwidth, and simpler structure. Our finding should have great potential applications in ultrasonic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Coarse-grained model of water diffusion and proton conductivity in hydrated polyelectrolyte membrane

Using dissipative particle dynamics (DPD), we simulate nanoscale segregation, water diffusion, and proton conductivity in hydrated sulfonated polystyrene (sPS). We employ a novel model [Lee et al. J. Chem. Theory Comput. 11(9), 4395-4403 (2015)] that incorporates protonation/deprotonation equilibria into DPD simulations. The polymer and water are modeled by coarse-grained beads interacting via short-range soft repulsion and smeared charge electrostatic potentials. The proton is introduced as a separate charged bead that forms dissociable Morse bonds with the base beads representing water and sulfonate anions. Morse bond formation and breakup artificially mimics the Grotthuss mechanism of proton hopping between the bases. The DPD model is parameterized by matching the proton mobility in bulk water, dissociation constant of benzenesulfonic acid, and liquid-liquid equilibrium of water-ethylbenzene solutions. The DPD simulations semi-quantitatively predict nanoscale segregation in the hydrated sPS into hydrophobic and hydrophilic subphases, water self-diffusion, and proton mobility. As the hydration level increases, the hydrophilic subphase exhibits a percolation transition from isolated water clusters to a 3D network. The analysis of hydrophilic subphase connectivity and water diffusion demonstrates the importance of the dynamic percolation effect of formation and breakup of temporary junctions between water clusters. The proposed DPD model qualitatively predicts the ratio of proton to water self-diffusion and its dependence on the hydration level that is in reasonable agreement with experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Chiral-symmetry breaking and confinement in Minkowski space

We present a model for the quark-antiquark interaction formulated in Minkowski space using the Covariant Spectator Theory. The quark propagators are dressed with the same kernel that describes the interaction between different quarks. By applying the axial-vector Ward-Takahashi identity we show that our model satisfies the Adler-zero constraint imposed by chiral symmetry. For this model, our Minkowski-space results of the dressed quark mass function are compared to lattice QCD data obtained in Euclidean space. The mass function is then used in the calculation of the electromagnetic pion form factor in relativistic impulse approximation, and the results are presented and compared with the experimental data from JLab.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Heavy quarkonia description from a generalized screened potential model

The spectral effect of open flavor meson-meson thresholds in heavy quarkonia is analyzed by using a Non Relativistic Quark Model. The proposed form of the effective quark-antiquark potential, based on lattice indications, incorporates implicitly screening effects from meson-meson configurations. The application of the model to heavy quarkonia provides a resonable description of unconventional J{sup ++} charmonium states and a definite prediction for unconventional J{sup ++} states in bottomonium.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of high current electron beam in a 30 MeV radio frequency linac for neutron-time-of-flight applications

A high power pulsed radio frequency electron linac is designed by BARC, India to accelerate 30 MeV, 10 A, 10 ns beam for neutron-time-of-flight applications. It will be used as a neutron generator and will produce ∼10{sup 12}–10{sup 13} n/s. It is essential to reduce the beam instability caused by space charge effect and the beam cavity interaction. In this paper, the wakefield losses in the accelerating section due to bunch of RMS (Root mean square) length 2 mm (at the gun exit) is analysed. Loss and kick factors are numerically calculated using CST wakefield solver. Both the longitudinal and transverse wake potentials are incorporated in beam dynamics code ELEGANT to find the transverse emittance growth of the beam propagating through the linac. Beam loading effect is examined by means of numerical computation carried out in ASTRA code. Beam break up start current has been estimated at the end of the linac which arises due to deflecting modes excited by the high current beam. At the end, transverse beam dynamics of such high current beam has been analysed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Observation of spin textures in La{sub 1−x}Sr{sub x}MnO{sub 3} (x = 0.175)

We have investigated topological spin textures in the ferromagnetic metallic phase of La{sub 0.825}Sr{sub 0.175}MnO{sub 3} with the centrosymmetric crystal structure by small-angle electron diffraction (SmAED) and low-temperature Lorentz transmission electron microscopy (TEM) experiments. In-situ Lorentz TEM and SmAED experiments revealed that type-I and type-II magnetic bubbles evolved from magnetic stripe domains with the Bloch-type domain wall by applying vertical magnetic field. Type-I magnetic bubbles with left-handed and right-handed spin helicity were randomly distributed and simultaneously type-II magnetic bubbles are formed locally. The important point about type-I and type-II magnetic bubbles is that their emergence depends strongly on whether perpendicular magnetic field is applied parallel to the magnetic easy axis along the [001] direction. Our experimental results suggested that the stabilization of magnetic bubbles should originate from the long-range dipole-dipole interactions, as opposed to the Dzyaloshinskii-Moriya interaction in helical magnets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Second-order asymptotics for quantum hypothesis testing in settings beyond i.i.d.—quantum lattice systems and more

Quantum Stein’s lemma is a cornerstone of quantum statistics and concerns the problem of correctly identifying a quantum state, given the knowledge that it is one of two specific states (ρ or σ). It was originally derived in the asymptotic i.i.d. setting, in which arbitrarily many (say, n) identical copies of the state (ρ{sup ⊗n} or σ{sup ⊗n}) are considered to be available. In this setting, the lemma states that, for any given upper bound on the probability α{sub n} of erroneously inferring the state to be σ, the probability β{sub n} of erroneously inferring the state to be ρ decays exponentially in n, with the rate of decay converging to the relative entropy of the two states. The second order asymptotics for quantum hypothesis testing, which establishes the speed of convergence of this rate of decay to its limiting value, was derived in the i.i.d. setting independently by Tomamichel and Hayashi, and Li. We extend this result to settings beyond i.i.d. Examples of these include Gibbs states of quantum spin systems (with finite-range, translation-invariant interactions) at high temperatures, and quasi-free states of fermionic lattice gases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Time-delayed transition of normal-to-abnormal glow in pin-to-water discharge

Time-delayed transition of normal-to-abnormal glow was investigated in discharge between spoke-like pins and ultrapure water by applying AC-driven power at a frequency of 14.3 kHz at atmospheric pressure. The normal-to-abnormal transition can be recognized from the slope changes of current density, gas temperature, electrode temperature, and OH density. The slope changes took place in tens of minutes rather than just after discharge, in other words, the transition was delayed. The time-delay of the transition was caused by the interaction between the plasma and water. The plasma affected water properties, and then the water affected plasma properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Physics-based parametrization of the surface impedance for radio frequency sheaths

The properties of sheaths near conducting surfaces are studied for the case where both magnetized plasma and intense radio frequency (rf) waves coexist. The work is motivated primarily by the need to understand, predict and control ion cyclotron range of frequency (ICRF) interactions with tokamak scrape-off layer plasmas, and is expected to be useful in modeling rf sheath interactions in global ICRF codes. Here, employing a previously developed model for oblique angle magnetized rf sheaths [J. R. Myra and D. A. D’Ippolito, Phys. Plasmas 22, 062507 (2015)], an investigation of the four-dimensional parameter space governing these sheath is carried out. By combining numerical and analytical results, a parametrization of the surface impedance and voltage rectification for rf sheaths in the entire four-dimensional space is obtained.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗