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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Alternative current conduction mechanisms of organic-inorganic compound [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4}

The [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} single crystal has been analyzed by X-ray powder diffraction patterns, differential scanning calorimetry (DSC), and electrical impedance spectroscopy. [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} crystallizes at room temperature in the monoclinic system with P2{sub 1}/{sub C} space group. Three phase transitions at T{sub 1} = 226 K, T{sub 2} = 264 K, and T{sub 3} = 297 K have been evidenced by DSC measurements. The electrical technique was measured in the 10{sup −1}–10{sup 7} Hz frequency range and 203–313 K temperature intervals. The frequency dependence of alternative current (AC) conductivity is interpreted in terms of Jonscher's law (developed). The AC electrical conduction in [N(CH{sub 3}){sub 3}H]{sub 2}CuCl{sub 4} compound is studied by two processes which can be attributed to a hopping transport mechanism: the correlated barrier hopping model in phases I, II, and III, the non-overlapping small polaron tunneling model in phase IV. The conduction mechanism is interpreted with the help of Elliot's theory, and the Elliot's parameters are found.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Laboratory study of nitrate photolysis in Antarctic snow. II. Isotopic effects and wavelength dependence

Atmospheric nitrate is preserved in Antarctic snow firn and ice. However, at low snow accumulation sites, post-depositional processes induced by sunlight obscure its interpretation. The goal of these studies (see also Paper I by Meusinger et al. [“Laboratory study of nitrate photolysis in Antarctic snow. I. Observed quantum yield, domain of photolysis, and secondary chemistry,” J. Chem. Phys. 140, 244305 (2014)]) is to characterize nitrate photochemistry and improve the interpretation of the nitrate ice core record. Naturally occurring stable isotopes in nitrate ({sup 15}N, {sup 17}O, and {sup 18}O) provide additional information concerning post-depositional processes. Here, we present results from studies of the wavelength-dependent isotope effects from photolysis of nitrate in a matrix of natural snow. Snow from Dome C, Antarctica was irradiated in selected wavelength regions using a Xe UV lamp and filters. The irradiated snow was sampled and analyzed for nitrate concentration and isotopic composition (δ{sup 15}N, δ{sup 18}O, and Δ{sup 17}O). From these measurements an average photolytic isotopic fractionation of {sup 15}ε = (−15 ± 1.2)‰ was found for broadband Xe lamp photolysis. These results are due in part to excitation of the intense absorption band of nitrate around 200 nm in addition to the weaker band centered at 305 nm followed by photodissociation. An experiment with a filter blocking wavelengths shorter than 320 nm, approximating the actinic flux spectrum at Dome C, yielded a photolytic isotopic fractionation of {sup 15}ε = (−47.9 ± 6.8)‰, in good agreement with fractionations determined by previous studies for the East Antarctic Plateau which range from −40 to −74.3‰. We describe a new semi-empirical zero point energy shift model used to derive the absorption cross sections of {sup 14}NO{sub 3}{sup −} and {sup 15}NO{sub 3}{sup −} in snow at a chosen temperature. The nitrogen isotopic fractionations obtained by applying this model under the experimental temperature as well as considering the shift in width and center well reproduced the values obtained in the laboratory study. These cross sections can be used in isotopic models to reproduce the stable isotopic composition of nitrate found in Antarctic snow profiles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The positron excess as a smoking gun for dynamical dark matter?

One of the most puzzling aspects of recent data from the AMS-02 experiment is an apparent rise in the cosmic-ray positron fraction as a function of energy. This feature is observed out to energies of approximately 350 GeV. One explanation of these results interprets the extra positrons as arising from the decays of dark-matter particles. This in turn typically requires that such particles have rather heavy TeV-scale masses and not undergo simple two-body decays to leptons. In this talk, by contrast, we show that Dynamical Dark Matter (DDM) can not only match existing AMS-02 data on the positron excess, but also accomplish this feat with significantly lighter dark-matter constituents undergoing simple two-body decays to leptons. We also demonstrate that the Dynamical Dark Matter framework makes a fairly robust prediction that the positron fraction should level off and then remain roughly constant out to approximately 1 TeV, without experiencing any sharp downturns. Thus, if we interpret the positron excess in terms of decaying dark matter, the existence of a plateau in the positron fraction at energies less than 1 TeV may be taken as a “smoking gun” of Dynamical Dark Matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Resonant vibrational energy transfer in ice Ih

Fascinating anisotropy decay experiments have recently been performed on H{sub 2}O ice Ih by Timmer and Bakker [R. L. A. Timmer, and H. J. Bakker, J. Phys. Chem. A 114, 4148 (2010)]. The very fast decay (on the order of 100 fs) is indicative of resonant energy transfer between OH stretches on different molecules. Isotope dilution experiments with deuterium show a dramatic dependence on the hydrogen mole fraction, which confirms the energy transfer picture. Timmer and Bakker have interpreted the experiments with a Förster incoherent hopping model, finding that energy transfer within the first solvation shell dominates the relaxation process. We have developed a microscopic theory of vibrational spectroscopy of water and ice, and herein we use this theory to calculate the anisotropy decay in ice as a function of hydrogen mole fraction. We obtain very good agreement with experiment. Interpretation of our results shows that four nearest-neighbor acceptors dominate the energy transfer, and that while the incoherent hopping picture is qualitatively correct, vibrational energy transport is partially coherent on the relevant timescale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Summing over trajectories of stochastic dynamics with multiplicative noise

We demonstrate that previous path integral formulations for the general stochastic interpretation generate incomplete results exemplified by the geometric Brownian motion. We thus develop a novel path integral formulation for the overdamped Langevin equation with multiplicative noise. The present path integral leads to the corresponding Fokker-Planck equation, and naturally generates a normalized transition probability in examples. Our result solves the inconsistency of the previous path integral formulations for the general stochastic interpretation, and can have wide applications in chemical and physical stochastic processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

X-ray power and yield measurements at the refurbished Z machine

Advancements have been made in the diagnostic techniques to measure accurately the total radiated x-ray yield and power from z-pinch implosion experiments at the Z machine with high accuracy. The Z machine is capable of outputting 2 MJ and 330 TW of x-ray yield and power, and accurately measuring these quantities is imperative. We will describe work over the past several years which include the development of new diagnostics, improvements to existing diagnostics, and implementation of automated data analysis routines. A set of experiments on the Z machine were conducted in which the load and machine configuration were held constant. During this shot series, it was observed that the total z-pinch x-ray emission power determined from the two common techniques for inferring the x-ray power, a Kimfol filtered x-ray diode diagnostic and the total power and energy diagnostic, gave 449 TW and 323 TW, respectively. Our analysis shows the latter to be the more accurate interpretation. More broadly, the comparison demonstrates the necessity to consider spectral response and field of view when inferring x-ray powers from z-pinch sources.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Microscopic theory of singlet exciton fission. III. Crystalline pentacene

We extend our previous work on singlet exciton fission in isolated dimers to the case of crystalline materials, focusing on pentacene as a canonical and concrete example. We discuss the proper interpretation of the character of low-lying excited states of relevance to singlet fission. In particular, we consider a variety of metrics for measuring charge-transfer character, conclusively demonstrating significant charge-transfer character in the low-lying excited states. The impact of this electronic structure on the subsequent singlet fission dynamics is assessed by performing real-time master-equation calculations involving hundreds of quantum states. We make direct comparisons with experimental absorption spectra and singlet fission rates, finding good quantitative agreement in both cases, and we discuss the mechanistic distinctions that exist between small isolated aggregates and bulk systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Validity conditions for moment closure approximations in stochastic chemical kinetics

Approximations based on moment-closure (MA) are commonly used to obtain estimates of the mean molecule numbers and of the variance of fluctuations in the number of molecules of chemical systems. The advantage of this approach is that it can be far less computationally expensive than exact stochastic simulations of the chemical master equation. Here, we numerically study the conditions under which the MA equations yield results reflecting the true stochastic dynamics of the system. We show that for bistable and oscillatory chemical systems with deterministic initial conditions, the solution of the MA equations can be interpreted as a valid approximation to the true moments of the chemical master equation, only when the steady-state mean molecule numbers obtained from the chemical master equation fall within a certain finite range. The same validity criterion for monostable systems implies that the steady-state mean molecule numbers obtained from the chemical master equation must be above a certain threshold. For mean molecule numbers outside of this range of validity, the MA equations lead to either qualitatively wrong oscillatory dynamics or to unphysical predictions such as negative variances in the molecule numbers or multiple steady-state moments of the stationary distribution as the initial conditions are varied. Our results clarify the range of validity of the MA approach and show that pitfalls in the interpretation of the results can only be overcome through the systematic comparison of the solutions of the MA equations of a certain order with those of higher orders.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Optimal experimental design for the detection of light atoms from high-resolution scanning transmission electron microscopy images

We report an innovative method to explore the optimal experimental settings to detect light atoms from scanning transmission electron microscopy (STEM) images. Since light elements play a key role in many technologically important materials, such as lithium-battery devices or hydrogen storage applications, much effort has been made to optimize the STEM technique in order to detect light elements. Therefore, classical performance criteria, such as contrast or signal-to-noise ratio, are often discussed hereby aiming at improvements of the direct visual interpretability. However, when images are interpreted quantitatively, one needs an alternative criterion, which we derive based on statistical detection theory. Using realistic simulations of technologically important materials, we demonstrate the benefits of the proposed method and compare the results with existing approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Time dependent wettability of graphite upon ambient exposure: The role of water adsorption

We report the temporal evolution of the wettability of highly ordered pyrolytic graphite (HOPG) exposed to environmental conditions. Macroscopic wettability is investigated by static and dynamic contact angles (SCA and DCA) obtaining values comparable to the ones presented in the literature. SCA increases from ∼68° to ∼90° during the first hour of exposure after cleaving, whereas DCA is characterized by longer-scale (24 h) time evolution. We interpret these results in light of Fourier transform infrared spectroscopy, which indicates that the evolution of the HOPG wettability is due to adsorption of molecules from the surrounding atmosphere. This hypothesis is further confirmed by nanoscopic observations obtained by atomic force microscope (AFM)-based force spectroscopy, which monitor the evolution of surface properties with a spatial resolution superior to macroscopic experiments. Moreover, we observe that the results of macro- and nanoscale measurements evolve in similar fashion with time and we propose a quantitative correlation between SCA and AFM measurements. Our results suggest that the cause of the transition in the wettability of HOPG is due to the adsorption of hydrocarbon contaminations and water molecules from the environment. This is corroborated by annealing the HOPG is vacuum conditions at 150°, allowing the desorption of molecules on the surface, and thus re-establishing the initial macro and nano surface properties. Our findings can be used in the interpretation of the wettability of more complicated systems derived from HOPG (i.e., graphene)

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Effect of silver doping on the surface of La{sub 5/8}Ca{sub 3/8}MnO{sub 3} epitaxial films

Thin film manganese oxides (manganites) display remarkable properties, such as colossal magnetoresistance and charge ordered phases, and became a focal point of research in the past two decades owing to potential applications ranging from oxide spintronics to resistive switching-based memories. La{sub x}Ca{sub 1−x}MnO{sub 3} (LCMO), a widely studied manganite, is known to substantially improve its transport properties when doped with Ag. However, despite the abundance of studies on LCMO, the effect of silver on the surface structure is unknown. Here, through in-situ methods, scanning tunneling microscopy (STM) is performed on La{sub 5/8}Ca{sub 3/8}MnO{sub 3} films grown by pulsed laser deposition. Films doped by silver, as confirmed by in-situ X-ray photoelectron spectroscopy, display large-scale reconstructions, interpreted as being of type (√10 × √10)R18.4°, while films lacking silver display a (√2 × √2)R45° reconstruction that may be associated with a surface charge-ordered state. It is posited that the possible cause of the varied reconstructions is due to a vacancy ordering on top of the existing (√2 × √2)R45° reconstruction. These studies highlight the influence of Ag on the surface structure, and therefore a route towards modifying the surface properties of manganites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Analysis of ancient-river systems by 3D seismic time-slice technique: A case study in northeast Malay Basin, offshore Terengganu, Malaysia

Fluvial sandstones constitute one of the major clastic petroleum reservoir types in many sedimentary basins around the world. This study is based on the analysis of high-resolution, shallow (seabed to 500 m depth) 3D seismic data which generated three-dimensional (3D) time slices that provide exceptional imaging of the geometry, dimension and temporal and spatial distribution of fluvial channels. The study area is in the northeast of Malay Basin about 280 km to the east of Terengganu offshore. The Malay Basin comprises a thick (> 8 km), rift to post-rift Oligo-Miocene to Pliocene basin-fill. The youngest (Miocene to Pliocene), post-rift succession is dominated by a thick (1–5 km), cyclic succession of coastal plain and coastal deposits, which accumulated in a humid-tropical climatic setting. This study focuses on the Pleistocene to Recent (500 m thick) succession, which comprises a range of seismic facies analysis of the two-dimensional (2D) seismic sections, mainly reflecting changes in fluvial channel style and river architecture. The succession has been divided into four seismic units (Unit S1-S4), bounded by basin-wide strata surfaces. Two types of boundaries have been identified: 1) a boundary that is defined by a regionally-extensive erosion surface at the base of a prominent incised valley (S3 and S4); 2) a sequence boundary that is defined by more weakly-incised, straight and low-sinuosity channels which is interpreted as low-stand alluvial bypass channel systems (S1 and S2). Each unit displays a predictable vertical change of the channel pattern and scale, with wide low-sinuosity channels at the base passing gradationally upwards into narrow high-sinuosity channels at the top. The wide variation in channel style and size is interpreted to be controlled mainly by the sea-level fluctuations on the widely flat Sunda land Platform.

58 GEOSCIENCES↗
DOE OSTI2014

A polarity-driven nanometric luminescence asymmetry in AlN/GaN heterostructures

Group III Nitrides nanowires are well suited materials for the design of light emitting devices. The internal electric field created by spontaneaous and piezoelectric polarizations in these materials poses some difficulties, but also possible solutions, towards this goal. Here, we report on the high spatial asymmetry of the cathodoluminescence intensity across a GaN quantum well embedded in an AlN nanowire, when a 60 keV, 1 nm wide electron beam is scanned over this heterostructure. This asymmetry is remarkable between positions at different sides of the quantum well. We interpret this asymmetry as originating from the different drift directions of carriers due to the internal electric field. This interpretation is corroborated by the direct determination of the polarity with convergent beam electron diffraction. A precise knowledge of hole mobility and diffusion coefficients would allow an estimate of the electric field in the AlN segment of the nanowire.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Characterising the acceleration phase of blast wave formation

Intensely heated, localised regions in uniform fluids will rapidly expand and generate an outwardly propagating blast wave. The Sedov-Taylor self-similar solution for such blast waves has long been studied and applied to a variety of scenarios. A characteristic time for their formation has also long been identified using dimensional analysis, which by its very nature, can offer several interpretations. We propose that, rather than simply being a characteristic time, it may be interpreted as the definitive time taken for a blast wave resulting from an intense explosion in a uniform media to contain its maximum kinetic energy. A scaling relation for this measure of the acceleration phase, preceding the establishment of the blast wave, is presented and confirmed using a 1D planar hydrodynamic model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Time-resolved characterization and energy balance analysis of implosion core in shock-ignition experiments at OMEGA

Time-resolved temperature and density conditions in the core of shock-ignition implosions have been determined for the first time. The diagnostic method relies on the observation, with a streaked crystal spectrometer, of the signature of an Ar tracer added to the deuterium gas fill. The data analysis confirms the importance of the shell attenuation effect previously noted on time-integrated spectroscopic measurements of thick-wall targets [R. Florido et al., Phys. Rev. E 83, 066408 (2011)]. This effect must be taken into account in order to obtain reliable results. The extracted temperature and density time-histories are representative of the state of the core during the implosion deceleration and burning phases. As a consequence of the ignitor shock launched by the sharp intensity spike at the end of the laser pulse, observed average core electron temperature and mass density reach T ~ 1100 eV and ρ ~ 2 g/cm 3 ; then temperature drops to T ~ 920 eV while density rises to ρ ~ 3.4 g/cm 3 about the time of peak compression. Compared to 1D hydrodynamic simulations, the experiment shows similar maximum temperatures and smaller densities. Simulations do not reproduce all observations. Differences are noted in the heating dynamics driven by the ignitor shock and the optical depth time-history of the compressed shell. Time-histories of core conditions extracted from spectroscopy show that the implosion can be interpreted as a two-stage polytropic process. Furthermore, an energy balance analysis of implosion core suggests an increase in total energy greater than what 1D hydrodynamic simulations predict. This new methodology can be implemented in other ICF experiments to look into implosion dynamics and help to understand the underlying physics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Hyperfine excitation of linear molecules by para- and ortho-H{sub 2}: Application to the HCl–H{sub 2} system

The determination of hyperfine structure resolved excitation cross sections and rate coefficients due to H{sub 2} collisions is required to interpret astronomical spectra. In this paper, we present several theoretical approaches to compute these data. An almost exact recoupling approach and approximate sudden methods are presented. We apply these different approaches to the HCl–H{sub 2} collisional system in order to evaluate their respective accuracy. HCl–H{sub 2} hyperfine structure resolved cross sections and rate coefficients are then computed using recoupling and approximate sudden methods. As expected, the approximate sudden approaches are more accurate when the collision energy increases and the results suggest that these approaches work better for para-H{sub 2} than for ortho-H{sub 2} colliding partner. For the first time, we present HCl–H{sub 2} hyperfine structure resolved rate coefficients, computed here for temperatures ranging from 5 to 300 K. The usual Δj{sub 1} = ΔF{sub 1} propensity rules are observed for the hyperfine transitions. The new rate coefficients will significantly help the interpretation of interstellar HCl emission lines observed with current and future telescopes. We expect that these new data will allow a better determination of the HCl abundance in the interstellar medium, that is crucial to understand the interstellar chlorine chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Luminescence of silicon dioxide different polymorph modification: Silica glass, α-quartz, stishovite, coesite

Stishovite, coesite, oxygen deficient silica glass as well as irradiated α-quartz, exhibit two luminescence bands: a blue one and an UV one both excitable in the range within optical gap. There are similarities in spectral position and in luminescence decay kinetics among centers in these materials. The interpretation was done on the model of Oxygen Deficient Centers (ODC) [1]. The ODC(II) or twofold coordinated silicon and ODC(I) are distinguished. ODC(I) is object of controversial interpretation. The Si-Si oxygen vacancy [2] and complex defect including latent twofold coordinated silicon [3] are proposed. Remarkably, this luminescence center does not exist in as grown crystalline α-quartz. However, destructive irradiation of α-quartz crystals with fast neutrons, γ rays, or dense electron beams [4–6] creates ODC(I) like defect. In tetrahedron structured coesite the self trapped exciton (STE) luminescence observed with high energetic yield (∼30%) like in α-quartz crystals. STE in coesite coexists with oxygen deficient-like center. In octahedron structured stishovite STE was not found and only ODC exists.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Slowing of Femtosecond Laser-Generated Nanoparticles in a Background Gas

The slowing of Pt nanoparticles in argon background gas was characterized by Rayleigh scattering imaging using a plume of nanoparticles generated by femtosecond laser through thin film ablation (fs-TTFA) of 20 nanometers-thick Pt films. The ablation was performed at threshold laser energy fluences for complete film removal to provide a well-defined plume consisting almost entirely of nanoparticles traveling with a narrow velocity distribution, providing a unique system to unambiguously characterize the slowing of nanoparticles during interaction with background gases. Nanoparticles of ~200 nm diameter were found to decelerate in background Ar gas with pressures less than 50 Torr in good agreement with a linear drag model in the Epstein regime. Based on this model, the stopping distance of small nanoparticles in the plume was predicted and tested by particle collection in an off-axis geometry, and size distribution analysis by transmission electron microscopy. These results permit a basis to interpret nanoparticle propagation through background gases in laser ablation plumes that contain mixed components.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗