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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Effect of mobile ions on the electric field needed to orient charged diblock copolymer thin films

We examine the behavior of lamellar phases of charged/neutral diblock copolymer thin films containing mobile ions in the presence of an external electric field. We employ self-consistent field theory and focus on the aligning effect of the electric field on the lamellae. Of particular interest are the effects of the mobile ions on the critical field, the value required to reorient the lamellae from the parallel configuration favored by the surface interaction to the perpendicular orientation favored by the field. We find that the critical field depends strongly on whether the neutral or charged species is favored by the substrates. In the case in which the neutral species is favored, the addition of charges decreases the critical electric field significantly. The effect is greater when the mobile ions are confined to the charged lamellae. In contrast, when the charged species is favored by the substrate, the addition of mobile ions stabilizes the parallel configuration and thus results in an increase in the critical electric field. The presence of ions in the system introduces a new mixed phase in addition to those reported previously.

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

Contact-induced spin polarization in BNNT(CNT)/TM (TM=Co, Ni) nanocomposites

The interaction between carbon and BN nanotubes (NT) and transition metal Co and Ni supports was studied using electronic structure calculations. Several configurations of interfaces were considered, and the most stable ones were used for electronic structure analysis. All NT/Co interfaces were found to be more energetically favorable than NT/Ni, and conductive carbon nanotubes demonstrate slightly stronger bonding than semiconducting ones. The presence of contact-induced spin polarization was established for all nanocomposites. It was found that the contact-induced polarization of BNNT leads to the appearance of local conductivity in the vicinity of the interface while the rest of the nanotube lattice remains to be insulating.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Numerical solutions of 2-D multi-stage rotor/stator unsteady flow interactions

The Rai method of single-stage rotor/stator flow interaction is extended to handle multistage configurations. In this study, a two-dimensional Navier-Stokes multi-zone approach was used to investigate unsteady flow interactions within two multistage axial turbines. The governing equations are solved by an iterative, factored, implicit finite-difference, upwind algorithm. Numerical accuracy is checked by investigating the effect of time step size, the effect of subiteration in the Newton-Raphson technique, and the effect of full viscous versus thin-layer approximation. Computer results compared well with experimental data. Unsteady flow interactions, wake cutting, and the associated evolution of vortical entities are discussed.

Yang, R.-J.↗
NASA NTRS2006

Simulations of Bluff Body Flow Interaction for Noise Source Modeling

The current study is a continuation of our effort to characterize the details of flow interaction between two cylinders in a tandem configuration. This configuration is viewed to possess many of the pertinent flow features of the highly interactive unsteady flow field associated with the main landing gear of large civil transports. The present effort extends our previous two-dimensional, unsteady, Reynolds Averaged Navier-Stokes computations to three dimensions using a quasilaminar, zonal approach, in conjunction with a two-equation turbulence model. Two distinct separation length-to-diameter ratios of L/D = 3.7 and 1.435, representing intermediate and short separation distances between the two cylinders, are simulated. The Mach 0.166 simulations are performed at a Reynolds number of Re = 1.66 105 to match the companion experiments at NASA Langley Research Center. Extensive comparisons with the measured steady and unsteady surface pressure and off-surface particle image velocimetry data show encouraging agreement. Both prominent and some of the more subtle trends in the mean and fluctuating flow fields are correctly predicted. Both computations and the measured data reveal a more robust and energetic shedding process at L/D = 3.7 in comparison with the weaker shedding in the shorter separation case of L/D = 1.435. The vortex shedding frequency based on the computed surface pressure spectra is in reasonable agreement with the measured Strouhal frequency.

Khorrami, Medi R.↗
DOE OSTI2017

Performance Assessment of a New Gamma Spectroscopy Toolkit: Peak Doctor and the Spectral Nondestructive Assay Platform (SNAP) - 17397

High resolution gamma spectroscopy (HRGS) is a widely used technique for non-destructive characterization of nuclear materials, and assay of radioactive waste. The ability to accurately evaluate raw spectral data is an important step in producing high-quality results. A spectral analysis application known as Peak Doctor has been developed under a Cooperative Research and Development Agreement (CRADA) between LANL and Pajarito Scientific Corporation (PSC). The software has undergone several years of testing and validation by the Radioactive Waste Characterization Team of the LANL Waste Management Services Group (WM-SVS). PeakDoctor is designed to work with the Spectral Nondestructive Assay Platform (SNAP{sup TM}) to provide a complete HRGS analysis engine. SNAP{sup TM} performs model specific corrections for attenuation and geometry. These applications are the major components of a new toolkit designed primarily for portable far-field non-destructive assay. Peak Doctor performs a very accurate peak fit analysis with the goal of improving upon the capabilities of existing commercially available routines. It is designed to be user-configurable and can be customized to any given type of detector and any given type of spectrum. Peak Doctor was developed to resolve many of the inherent complexities in gamma ray spectra including overlapping peaks, complex multiplet regions, large step peaks, backscatter regions and Compton edges. Unlike most spectral analysis platforms, Peak Doctor does not rely on the energy calibration and detector resolution parameters that are saved by the operator in the spectrum file. Instead, key parameters are pre-defined for individual detectors. The software fits a continuum using a series of splines between a series of junctions or 'knots'. Fitting techniques are used to join the splines together to create a near-continuous multi-element curve. Optimizing the location of the knots is one of Peak Doctor's most powerful features. The knots are initially configured using a pre-defined list and are removed or added automatically during the fitting process. Knots are also created when new features are identified such as Step Peaks and Compton Edges. The user can also manually specify knots in order to improve the continuum fit. The initial fit is improved on by removing any outlier regions (which are converted to peaks) and the continuum fitting process is repeated. At this stage, an experienced user can work interactively with the fit by manually converting peak regions to continuum or vice versa. The final step is to fit a series of peaks above the continuum based on detector parameters. Single and multiplet peaks are then processed by either the tailing (piecewise) or non-tailing (Gaussian) Levenberg Marquardt non-linear peak fitting routine depending on the user defined selection. Only a rough knowledge of the detector characteristics (energy calibration and resolution) is required for the fitting process to proceed with good accuracy. Any peaks that are missed can be manually added by the user and will also be fitted. Discontinuities in the peak / continuum fit can be rapidly identified by reviewing the 'residuals scale' plot. For waste streams that are well characterized, it is often the case that routinely encountered spectra will have similar peaks and continuum features. For these cases a handy 'One Step' method is available that proceeds in an automated fashion without user interaction. Peak Doctor has been configured with a set of default spectrum types including plutonium / transuranic waste (including Weapons Grade Pu, Heat Source Pu, Am-241, Am-243 and Np-237), depleted or enriched uranium, nuclear power plant / intermediate level waste (with fission and activation products such as Cs-137 and Co-60) as well as Naturally Occurring Radioactive Materials (NORM). The user can easily add new spectrum types for specific waste streams or other types of radiological / special nuclear materials. The output from PeakDoctor (including net peak area, centroid energy and a list of minimum detectable activity levels at pre-defined regions) is used by SNAP{sup TM} to complete the data analysis process. Isotope activities are calculated using configurable template-driven geometry and attenuation correction methods. The software accounts for matrix and container wall effects, collimator / angular corrections, detector efficiency (based on calibration curves) and stand-off distance. SNAP{sup TM} uses published algorithms incorporating a series of decision points during its operation to allow the analyst to provide logical input to guide the software during the analysis of each unique spectrum. The Peak Doctor / SNAP{sup TM} toolkit has been extensively tested and validated under a variety of conditions using 'benchmark' reference spectra. Test scenarios reported include HPGe-based measurements of well characterized uranium and plutonium standards and radioactive sources with a variety of different geometries and matrix materials including surrogate drums and boxes. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Kelvin probe force microscopy of metallic surfaces used in Casimir force measurements

Kelvin probe force microscopy at normal pressure was performed by two different groups on the same Au-coated planar sample used to measure the Casimir interaction in a sphere-plane geometry. The obtained voltage distribution was used to calculate the separation dependence of the electro static interaction Pres(D) in the configuration of the Casimir experiments. In the calculation it was assumed that the potential distribution in the sphere has the same statistical properties as the measured one, and that there are no correlation effects on the potential distributions due to the presence of the other surface. Furthermore it was assumed that the potential distribution would remain the same at low pressure. Within this framework, the calculated P res (D) does not explain the magnitude or the separation dependence of the difference ΔP(D) between the measured Casimir interaction and the one calculated using a Drude model for the electromagnetic response of Au. It is shown that P res (D) is more than one order of magnitude smaller and has a stronger separation dependence than ΔP(D).

36 MATERIALS SCIENCE↗
DOE OSTI2017

The 2013 February 17 Sunquake in the Context of the Active Region's Magnetic Field Configuration

Sunquakes are created by the hydrodynamic response of the lower atmosphere to a sudden deposition of energy and momentum. In this study, we investigate a sunquake that occurred in NOAA active region 11675 on 2013 February 17. Observations of the corona, chromosphere, and photosphere are brought together for the first time with a nonlinear force-free model of the active region’s magnetic field in order to probe the magnetic environment in which the sunquake was initiated. We find that the sunquake was associated with the destabilization of a flux rope and an associated M-class GOES flare. Active region 11675 was in its emergence phase at the time of the sunquake and photospheric motions caused by the emergence heavily modified the flux rope and its associated quasi-separatrix layers, eventually triggering the flux rope’s instability. The flux rope was surrounded by an extended envelope of field lines rooted in a small area at the approximate position of the sunquake. We argue that the configuration of the envelope, by interacting with the expanding flux rope, created a “magnetic lens” that may have focussed energy on one particular location of the photosphere, creating the necessary conditions for the initiation of the sunquake.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Data of heavy elements for light sources in EUV and XUV and for other applications

Atomic ionic states and transition properties of elements with atomic numbers Z ranging from 50 to 80 are discussed as these are important to the understanding of plasmas containing such heavy elements. As such, data productions and the current status of theoretical calculations in this field are discussed. Further, recent spectroscopic measurements and respective theoretical analyses for W, Gd, and Nd are provided. The spectra of photoemissions elicited by the transitions between the sub-shell levels in N-sub-shell open atomic ions are of interest for the strong influence received from the interactions between the electronic state configurations with different constituent orbitals. Visible light emissions of W from M1 as well as E2 transitions are introduced and discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Ultimate stability of matter: Becoming a particle

The de Broglie relation is a consequence of Planck-Einstein's energy quantization plus Lorentz invariance in describing any system of interaction. Once interaction results in a stable minimum energy configuration, the system, including low dimensional structures and devices, transforms into a particle, without further interactions. However any attempt to make observation of the particle, the interaction causes the entity to revert back to the realm of quantum mechanics. Certain steps may be described by the use of constitutive equations obtained by the use of RPA, Random Phase Approximation, resembling classical descriptions such as refractive index, deformation potentials, effective mass and others. All interactions are quantum mechanical, even appear to be classical.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1979

Test-configuration identifiers

Distributed computer system, which allows great deal of interaction within totally synchronized environment, comprises test system that presents systematic approach for identifying test configurations for large complex systems such as submarines, aircraft, or air traffic controllers.

Sumrall, W. D.↗
DOE OSTI2015

Effect of complex configurations on the description of properties of {sup 132}Sn beta decay

Gamow–Teller transitions in the beta decay of the {sup 132}Sn neutron-rich nucleus was described microscopically. The coupling of one- and two-phonon components of the wave functions was taken into account on the basis of Skyrme interactions featuring various contributions of the tensor component. A separable approximation of the particle—hole interaction made it possible tohole interaction perform calculations in a large configuration space. It was shown that an increase in the strength of the neutron—proton tensor interaction led to an increase in the energy of Gamow—Teller transitions. In addition, a decrease in the {sup 132}Sn half-life with respect to beta decay was obtained.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1995

Magnetic flux rope versus the spheromak as models for interplanetary magnetic clouds

Magnetic clouds form a subset of interplanetary ejecta with well-defined magnetic and thermodynamic properties. Observationally, it is well established that magnetic clouds expand as they propagate antisunward. The aim of this paper is to compare and contrast two models which have been proposed for the global magnetic field line topology of magnetic clouds: a magnetic flux tube geometry, on the one hand, and a spheromak geometry (including possible higher multiples), on the other. Traditionally, the magnetic structure of magnetic clouds has been modeled by force-free configurations. In a first step, we therefore analyze the ability of static force-free models to account for the asymmetries observed in the magnetic field profiles of magnetic clouds. For a cylindrical flux tube the magnetic field remains symmetric about closest approach to the magnetic axis on all spacecraft orbits intersecting it, whereas in a spheromak geometry one can have asymmetries in the magnetic field signatures along some spacecraft trajectories. The duration of typical magnetic cloud encounters at 1 AU (1 to 2 days) is comparable to their travel time from the Sun to 1 AU and thus magnetic clouds should be treated as strongly nonstationary objects. In a second step, therefore, we abandon the static approach and model magnetic clouds as self-similarly evolving MHD configurations. In our theory, the interaction of the expanding magnetic cloud with the ambient plasma is taken into account by a drag force proportional to the density and the velocity of expansion. Solving rigorously the full set of MHD equations, we demonstrate that the asymmetry in the magnetic signature may arise solely as a result of expansion. Using asymptotic solutions of the MHD equations, we least squares fit both theoretical models to interplanetary data. We find that while the central part of the magnetic cloud is adequately described by both models, the 'edges' of the cloud data are modeled better by the magnetic flux tube. Further comparisons of the two models necessarily involve thermodynamic properties, since real magnetic configurations are never exactly force-free and gas pressure plays an essential role. We consider a polytropic gas. Our theoretical analysis shows that the self-similar expansion of a magnetic flux tube requires the polytropic index gamma to be less than unity. For the spheromak, however, self-similar, radially expanding solutions are known only for gamma equal to 4/3. This difference, therefore, yields a good way of distinguishing between the two geometries. It has been shown recently that the polytropic relationship is applicable to magnetic clouds and that the corresponding polytropic index is approximately 0.5. This observational result is consistent with the self-similar model of the magnetic flux rope but is in conflict with the self-similar spheromak model.

Farrugia, C. J.↗
DOE OSTI2018

Mass Spectrum of Mesons and Their Leptonic Decay Widths within the Relativistic Quasipotential Approach

New relativistic semiclassical conditions and leptonic decay widths are obtained within quantum chromodynamics for nonsingular confining quasipotentials and funnel-type potentials (instantoninteraction approximation). The respective analysis is performed within a fully covariant quasipotential approach in quantum field theory. This approach is formulated in the relativistic configuration representation for the case of interaction between two relativistic spinless particles of arbitrary mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Custom-trained Machine-learning Interatomic Potentials: ZnCl2 Aqueous Solution

This dataset was generated using an iterative active-learning strategy implemented in the ArcaNN software package (https://github.com/arcann-chem/arcann_training) to train machine-learning interatomic potentials for aqueous ZnCl2 solutions. Each active-learning cycle consisted of three stages: training, exploration, and labeling. The initial training set combined configurations generated in this work from enhanced-sampling ab initio molecular dynamics simulations with configurations from a previously reported neural-network-potential study of aqueous ZnCl2. The enhanced-sampling ab initio molecular dynamics simulations involved Zn–Cl separation and the chloride coordination number around Zn²? as collective variables. These configurations served as the seed dataset. Subsequent active-learning cycles expanded the training set by identifying and labeling configurations that were poorly represented by the current models, thereby improving coverage of ion-association states and changes in local coordination and charge-state environments relevant to the solution free-energy landscape. For all selected configurations, single-point calculations of the total energies and atomic forces were performed within density functional theory using the CP2K Quickstep module. Reference calculations employed the revPBE-D3 and r2SCAN exchange-correlation functionals. Motivated by recent work on aqueous Zn²?, the main revPBE calculations omitted D3 dispersion contributions involving Zn²?, while retaining the D3 correction for water and chloride. For comparison, fully dispersion-corrected revPBE-D3 reference calculations were also performed, with D3 applied to all species, including Zn²?. Valence electrons were treated explicitly, while core electrons were represented using norm-conserving Goedecker–Teter–Hutter pseudopotentials. The wave functions were expanded using the mixed Gaussian-and-plane-wave scheme with TZV2P-MOLOPT basis sets for all elements and a 600 Ry auxiliary plane-wave cutoff for the electron density. Self-consistent-field convergence was accelerated using the orbital-transformation and Direct Inversion in the Iterative Subspace algorithms, with a convergence threshold of 10?6. All single-point calculations were performed in periodic orthorhombic cells. The CELL_REF keyword in CP2K was used to define a fixed reference cell with a box length of 25 Å. This treatment ensured a consistent reference for configurations extracted from NpT trajectories with fluctuating cell dimensions. The resulting DFT energies and atomic forces constitute the ground-truth labels used to train the MLIPs. The resulting MLIP was trained for aqueous ZnCl2 solutions spanning concentrations from 0 to 30 molal and a broad pH range, from strongly acidic to strongly basic conditions. Representative examples of configurations included in the MLIP training dataset are provided below. These include 1) Representative configurations from the dataset labeled at the revPBE-D3 level, with D3 dispersion interactions involving Zn2+ excluded (revPBE-wo-D3). 2) Representative configurations from the dataset labeled at the fully dispersion-corrected revPBE-D3 level, with D3 interactions applied to all species, including Zn2+ (revPBE-D3). 3) Representative configurations from the dataset labeled at the r2SCAN level of theory (r2SCAN).

Dinpajooh, Mohammadhasan [Pacific Northwest Nation↗
NASA NTRS2001

Potential Energy Curves and Transport Properties for the Interaction of He with Other Ground-state Atoms

The interactions of a He atom with a heavier atom are examined for 26 different elements, which are consecutive members selected from three rows (Li - Ne, Na - Ar, and K,Ca, Ga - Kr) and column 12 (Zn,Cd) of the periodic table. Interaction energies are determined wing high-quality ab initio calculations for the states of the molecule that would be formed from each pair of atoms in their ground states. Potential energies are tabulated for a broad range of Interatomic separation distances. The results show, for example, that the energy of an alkali interaction at small separations is nearly the same as that of a rare-gas interaction with the same electron configuration for the dosed shells. Furthermore, the repulsive-range parameter for this region is very short compared to its length for the repulsion dominated by the alkali-valence electron at large separations (beyond about 3-4 a(sub 0)). The potential energies in the region of the van der Waals minimum agree well with the most accurate results available. The ab initio energies are applied to calculate scattering cross sections and obtain the collision integrals that are needed to determine transport properties to second order. The theoretical values of Li-He total scattering cross sections and the rare-gas atom-He transport properties agree well (to within about 1%) with the corresponding measured data. Effective potential energies are constructed from the ab initio energies; the results have been shown to reproduce known transport data and can be readily applied to predict unknown transport properties for like-atom interactions.

Partridge, Harry↗
NASA NTRS2012

Jet-Surface Interaction Test: Far-Field Noise Results

Many configurations proposed for the next generation of aircraft rely on the wing or other aircraft surfaces to shield the engine noise from the observers on the ground. However, the ability to predict the shielding effect and any new noise sources that arise from the high-speed jet flow interacting with a hard surface is currently limited. Furthermore, quality experimental data from jets with surfaces nearby suitable for developing and validating noise prediction methods are usually tied to a particular vehicle concept and, therefore, very complicated. The Jet/Surface Interaction Test was intended to supply a high quality set of data covering a wide range of surface geometries and positions and jet flows to researchers developing aircraft noise prediction tools. During phase one, the goal was to measure the noise of a jet near a simple planar surface while varying the surface length and location in order to: (1) validate noise prediction schemes when the surface is acting only as a jet noise shield and when the jet/surface interaction is creating additional noise, and (2) determine regions of interest for more detailed tests in phase two. To meet these phase one objectives, a flat plate was mounted on a two-axis traverse in two distinct configurations: (1) as a shield between the jet and the observer (microphone array) and (2) as a reflecting surface on the opposite side of the jet from the observer.

Brown, Clifford A.↗