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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

The impact of collisionality, FLR, and parallel closure effects on instabilities in the tokamak pedestal: Numerical studies with the NIMROD code

The extended-MHD NIMROD code [C. R. Sovinec and J. R. King, J. Comput. Phys. 229, 5803 (2010)] is verified against the ideal-MHD ELITE code [H. R. Wilson et al., Phys. Plasmas 9, 1277 (2002)] on a diverted tokamak discharge. When the NIMROD model complexity is increased incrementally, resistive and first-order finite-Larmour radius effects are destabilizing and stabilizing, respectively. Lastly, the full result is compared to local analytic calculations which are found to overpredict both the resistive destabilization and drift stabilization in comparison to the NIMROD computations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene

Bulk black phosphorus has two optical phonon modes labeled as A{sub g}{sup 2} and B{sub 2u}, respectively, that are nearly degenerate in frequency. However, density functional theory calculations using local or semi-local functionals cannot reproduce this degeneracy. Here, we propose a hybrid functional approach aided by van der Waals (vdW) force fields, which can accurately describe the lattice dynamic and electronic properties of both bulk and few-layer black phosphorus (phosphorene). Using this approach we show that in bilayer phosphorene, the two Raman modes derived from the B{sub 2u} and A{sub g}{sup 2} modes could exhibit strong resonance as a result of the accidental degeneracy so that both modes could be observed in Raman experiment. Without the mode degeneracy, however, the Raman intensity of the B{sub 2u}-derived mode would be too weak to be observed. We further show that the accidental degeneracy is correlated to the applied strain, which enables Raman spectroscopy to be a powerful tool for characterizing built-in strains in 2D materials, e.g., due to the interaction with substrates, which has emerged as an important issue in vdW epitaxy.

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

A multi-wavelength, high-contrast contact radiography system for the study of low-density aerogel foams

A multi wavelength, high contrast contact radiography system has been developed to characterize density variations in ultralow density aerogel foams. These foams are used to generate a ramped pressure drive in materials strength experiments at the National Ignition Facility (NIF) and require precision characterization in order to reduce errors in measurements. Here, the system was used to characterize density variations in carbon and silicon based aerogels to ~10.3% accuracy with ~30 μm spatial resolution. The system description, performance and measurement results collected using a 17.8 mg/cc carbon based JX–6 (C 20 H 30 ) aerogel are discussed in this paper.

42 ENGINEERING↗
DOE OSTI2016

A comparative study of coarse-graining methods for polymeric fluids: Mori-Zwanzig vs. iterative Boltzmann inversion vs. stochastic parametric optimization

We construct effective coarse-grained (CG) models for polymeric fluids by employing two coarse-graining strategies. The first one is a forward-coarse-graining procedure by the Mori-Zwanzig (MZ) projection while the other one applies a reverse-coarse-graining procedure, such as the iterative Boltzmann inversion (IBI) and the stochastic parametric optimization (SPO). More specifically, we perform molecular dynamics (MD) simulations of star polymer melts to provide the atomistic fields to be coarse-grained. Each molecule of a star polymer with internal degrees of freedom is coarsened into a single CG particle and the effective interactions between CG particles can be either evaluated directly from microscopic dynamics based on the MZ formalism, or obtained by the reverse methods, i.e., IBI and SPO. The forward procedure has no free parameters to tune and recovers the MD system faithfully. For the reverse procedure, we find that the parameters in CG models cannot be selected arbitrarily. If the free parameters are properly defined, the reverse CG procedure also yields an accurate effective potential. Moreover, we explain how an aggressive coarse-graining procedure introduces the many-body effect, which makes the pairwise potential invalid for the same system at densities away from the training point. From this work, general guidelines for coarse-graining of polymeric fluids can be drawn.

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

Single-shot mega-electronvolt ultrafast electron diffraction for structure dynamic studies of warm dense matter

We have developed a single-shot mega-electronvolt ultrafast-electron-diffraction system to measure the structural dynamics of warm dense matter. The electron probe in this system is featured by a kinetic energy of 3.2 MeV and a total charge of 20 fC, with the FWHM pulse duration and spot size at sample of 350 fs and 120 μm respectively. We demonstrate its unique capability by visualizing the atomic structural changes of warm dense gold formed from a laser-excited 35-nm freestanding single-crystal gold foil. The temporal evolution of the Bragg peak intensity and of the liquid signal during solid-liquid phase transition are quantitatively determined. This experimental capability opens up an exciting opportunity to unravel the atomic dynamics of structural phase transitions in warm dense matter regime.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

A study of CR-39 plastic charged-particle detector replacement by consumer imaging sensors

Consumer imaging sensors (CIS) are examined for real-time charged-particle detection and CR-39 plastic detector replacement. Removing cover glass from CIS is hard if not impossible, in particular for the latest inexpensive webcam models. We show that $10-class CIS are sensitive to MeV and higher energy protons and α-particles by using a {sup 90}Sr β-source with its cover glass in place. Indirect, real-time, high-resolution detection is also feasible when combining CIS with a ZnS:Ag phosphor screen and optics. Noise reduction in CIS is nevertheless important for the indirect approach.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Applications of Doppler-free saturation spectroscopy for edge physics studies (invited)

Doppler-free saturation spectroscopy provides a very powerful method to obtain detailed information about the electronic structure of the atom through measurement of the spectral line profile. This is achieved through a significant decrease in the Doppler broadening and essentially an elimination of the instrument broadening inherent to passive spectroscopic techniques. In this paper we present the technique and associated physics of Doppler-free saturation spectroscopy in addition to how one selects the appropriate transition. Simulations of H{sub δ} spectra are presented to illustrate the increased sensitivity to both electric field and electron density measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Comparative study of GeO{sub 2}/Ge and SiO{sub 2}/Si structures on anomalous charging of oxide films upon water adsorption revealed by ambient-pressure X-ray photoelectron spectroscopy

The energy difference between the oxide and bulk peaks in X-ray photoelectron spectroscopy (XPS) spectra was investigated for both GeO{sub 2}/Ge and SiO{sub 2}/Si structures with thickness-controlled water films. This was achieved by obtaining XPS spectra at various values of relative humidity (RH) of up to ∼15%. The increase in the energy shift is more significant for thermal GeO{sub 2} on Ge than for thermal SiO{sub 2} on Si above ∼10{sup −4}% RH, which is due to the larger amount of water molecules that infiltrate into the GeO{sub 2} film to form hydroxyls. Analyzing the origins of this energy shift, we propose that the positive charging of a partially hydroxylated GeO{sub 2} film, which is unrelated to X-ray irradiation, causes the larger energy shift for GeO{sub 2}/Ge than for SiO{sub 2}/Si. A possible microscopic mechanism of this intrinsic positive charging is the emission of electrons from adsorbed water species in the suboxide layer of the GeO{sub 2} film to the Ge bulk, leaving immobile cations or positively charged states in the oxide. This may be related to the reported negative shift of flat band voltages in metal-oxide-semiconductor diodes with an air-exposed GeO{sub 2} layer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Li + solvation and kinetics of Li + –BF 4 - /PF 6 - ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories

Using our polarizable force-field models and employing classical rate theories of chemical reactions, we examine the ethylene carbonate (EC) exchange process between the first and second solvation shells around Li+ and the dissociation kinetics of ion pairs Li+-[BF4] and Li+-[PF6] in this solvent. We calculate the exchange rates using transition state theory and correct them with transmission coefficients computed by the reactive flux; Impey, Madden, and McDonald approaches; and Grote-Hynes theory. We found the residence times of EC around Li+ ions varied from 70 to 450 ps, depending on the correction method used. We found the relaxation times changed significantly from Li+-[BF4] to Li+-[PF6] ion pairs in EC. Our results also show that, in addition to affecting the free energy of dissociation in EC, the anion type also significantly influence the dissociation kinetics of ion pairing. This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The calculations were carried out using computer resources provided by the Office of Basic Energy Sciences.

Chang, Tsun-Mei↗
DOE OSTI2017

Atomic scale study of surface orientations and energies of Ti 2 O 3 crystals

For nanostructured particles, the faceting planes and their terminating chemical species are two critical factors that govern their chemical behavior. In this paper, the surface atomistic structure and termination of Ti 2 O 3 crystals were analyzed using atomic-scale aberration-corrected scanning transmission electron microscopy (STEM) combined with density functional theory (DFT) calculations. STEM imaging reveals that the Ti 2 O 3 crystals are most often faceted along (001), (012), (-114), and (1–20) planes. The DFT calculation indicates that the (012) surface with TiO-termination has the lowest cleavage energy and correspondingly the lowest surface energy, indicating that (012) will be the most stable and prevalent surfaces in Ti 2 O 3 nanocrystals. Finally, these observations provide insights for exploring the interfacial process involving Ti 2 O 3 nanoparticles.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Fluorescence and absorption spectroscopy for warm dense matter studies and ICF plasma diagnostics

The burning core of an inertial confinement fusion (ICF) plasma produces bright x-rays at stagnation that can directly diagnose core conditions essential for comparison to simulations and understanding fusion yields. These x-rays also backlight the surrounding shell of warm, dense matter, whose properties are critical to understanding the efficacy of the inertial confinement and global morphology. In this work, we show that the absorption and fluorescence spectra of mid-Z impurities or dopants in the warm dense shell can reveal the optical depth, temperature, and density of the shell and help constrain models of warm, dense matter. This is illustrated by the example of a high-resolution spectrum collected from an ICF plasma with a beryllium shell containing native iron impurities. Lastly, analysis of the iron K-edge provides model-independent diagnostics of the shell density (2.3 × 10 24 e/cm 3 ) and temperature (10 eV), while a 12-eV red shift in Kβ and 5-eV blue shift in the K-edge discriminate among models of warm dense matter: Both shifts are well described by a self-consistent field model based on density functional theory but are not fully consistent with isolated-atom models using ad-hoc density effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Rogowski Coils For Studies Of Detonator Initiation And Other Diagnostics

Detonators are fundamental to most explosive systems, yet the detonators themselves are rarely diagnosed to determine how well they function or why they fail. To remedy this, various electrical diagnostics were explored, including: Rogowski coils for high fidelity detection of changes in electrical current in explosive bridgewires and how they relate to detonator performance; and radio frequency (RF) antennas to detect any electromagnetic emissions associated with reaction and growth in the explosives. A new type of Rogowski coil is described and some interesting phenomena were detected with the radio frequency antenna.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Feasibility study of a compact heavy ion source for investigation of laboratory magnetospheric plasma

We are developing a laser ion source to provide a high brightness multi-charged heavy ion beam as a part of the heavy ion beam probe system, which will be used to diagnose plasma potential in the Ring Trap 1 device at the University of Tokyo. As a probe beam, Nb2+ was selected, and a detailed laser irradiation condition was explored. It was found that the laser power density of 1.2 × 109 W/cm2 gives the maximum particle number of Nb2+ per laser energy from a niobium foil target. Essential ablation plasma parameters to design the laser ion source were also obtained. The expected beam current was more than 12 mA/cm2, with a pulse width of 3.1 µs at 200 mm away from the target.

Nakamura, K. (ORCID:0000000176882589)↗
DOE OSTI2026

Performance of pumped counterflow virtual impactors to study aerosol interactions with laboratory generated warm clouds

Pumped Counterflow Virtual Impactors (PCVI) are designed to separate aerosols based on aerodynamic diameter, which is particularly useful for isolating cloud droplets and ice crystals from smaller particles. However, the PCVI transmission efficiency (TE) values reported in the literature show considerable variability, and little information is available on the TEs for cloud liquid droplets. Here, we determined the optimal flow conditions for PCVI sampling for different activation ratios from the MTU Pi-cloud chamber, highlighting the conditions that maximize droplet residual sampling while minimizing interstitial transmission. Even for a lower limit cloud activation ratio = 1:10, an add flow of 1.5 LPM achieves a residual fraction greater than 0.80, with a droplet TE of ∼15% for typical Pi-Chamber droplets with diameters between 3.5 to 10 µm. This framework can be adapted for field cloud measurements based on the cloud conditions of interest. TE for cloud droplets under flow conditions at which ∼99% of the unactivated submicron particles were removed was substantially lower between 8 and 16% than for supermicron dry particles (∼30 to 40% for 3 µm polystyrene latex spheres). In addition, we conducted a comparison of the performances of three similar PCVI units to assess repeatability for dry aerosols and cloud droplets. All three PCVIs performed similarly in rejecting submicron particles smaller than the desired cutoff diameter. One of the units showed lower TEs due to a misalignment of the internal orifice. We discuss a procedure that improved alignment and performance.

54 ENVIRONMENTAL SCIENCES↗