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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Local Order in Liquid Gallium–Indium Alloys

Liquid metals such as eutectic Ga–In alloys have low melting points and low toxicity and are used in catalysis and micro-robotics. This study investigates the local atomic structure of liquid gallium-indium alloys by a combination of density measurements, diffraction data, and Monte-Carlo simulation via the empirical potential structure refinement approach. A high-Q shoulder observed in liquid Ga is related to structural rearrangements in the second coordination shell. Structure analysis found coordination environments close to a random distribution for eutectic Ga–In alloy, while electronic effects appear to dominate the mixing enthalpy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Role of Sr doping and external strain on relieving bottleneck of oxygen diffusion in La 2- x Sr x CuO 4-δ

In many complex oxides, the oxygen vacancy formation is a promising route to modify the material properties such as a superconductivity and an oxygen diffusivity. Cation substitutions and external strain have been utilized to control the concentration and diffusion of oxygen vacancies, but the mechanisms behind the controls are not fully understood. Using first-principles calculations, we find how Sr doping and external strain greatly enhances the diffusivity of oxygen vacancies in La 2-x Sr x CuO 4-δ (LSCO) in the atomic level. In hole-doped case (2x > δ), the formation energy of an apical vacancy in the LaO layer is larger than its equatorial counterpart by 0.2 eV that the bottleneck of diffusion process is for oxygen vacancies to escape equatorial sites. Such an energy difference can be reduced and even reversed by either small strain (< 1.5%) or short-range attraction between Sr and oxygen vacancy, and in turn, the oxygen diffusivity is greatly enhanced. For fully compensated hole case (2x ≦ δ), the formation energy of an apical vacancy becomes too high that most oxygen vacancies cannot move but would be trapped at equatorial sites. From our electronic structure analysis, we found that the contrasting change in the formation energy by Sr doping and external strain is originated from the different localization natures of electron carrier from both types of oxygen vacancies.

25 ENERGY STORAGE↗
NASA NTRS2018

Image Guider Subsystem Analysis for the GHAPS Project

The Gondola for High-Altitude Planetary Science (GHAPS) project is a balloon-borne astronomical observatory designed operate in the UV, Visible, and near-mid IR spectral region. The GHAPS Optical Telescope Assembly (OTA) is designed around a one meter aperture narrow field-of-view telescope with near diffraction limited performance. GHAPS will utilize Wallops Arc-Second Pointing System (WASP) for pointing the OTA with an accuracy of 1 arc second or better. WASP relies heavily on a self-contained star tracker assembly to determine the OTA line of sight. Preliminary structural analysis indicated that potential misalignments could be present between the OTA line of sight and the star tracker FOV center during the expected flight conditions that could compromise GHAPS pointing accuracy. An analysis is presented that estimates the worst case long-term (or bias) pointing misalignments for the GHAPS opto-mechanical configuration, examines the need for additional hardware to correct pointing errors, and determines the best hardware and software implementation to do so. The analysis includes the development of a photometric model to predict the limiting magnitude of a GHAPS Facility Guide System (FGS) for a variety of image sensor technologies from visible to mid IR. FGS system performance is estimated using star magnitude and spectral data from actual star catalogs for more realistic predictions. Based on expected performance and other factors, such as size, weight, power, and cost, a final recommendation is made for the GHAPS configuration.

Telescope Guider↗
NASA NTRS2018

Phenolic Polymer Interactions with Water and Ethylene Glycol Solvents

Interactions between pre-cured phenolic polymer chains and a solvent have a significant impact on the structure and properties of the final post-cured phenolic resin. Developing an understanding of the nature of these interactions is important and will aid in the selection of the proper solvent that will lead to the desired final product. Here, we investigate the role of the phenolic chain structure and the solvent type on the overall solvation performance of the system through ab initio techniques and molecular dynamics simulations. Two types of solvents are considered: ethylene glycol (EGL) and H2O. Three phenolic chain structures are considered, including two novolac-type chains with either an ortho-ortho (OON) or an ortho-para (OPN) backbone network and a resole-type (RES) chain with an ortho-ortho network. Each system is characterized through a structural analysis of the solvation shell and the hydrogen-bonding environment as well as through a quantification of the solvation free energy along with partitioned interaction energies between specific molecular species. The combination of simulations and the analyses indicate that EGL provides a higher solvation free energy than H2O due to more energetically favorable hydrophilic interactions as well as favorable hydrophobic interactions between CH element groups. In addition, the phenolic chain structure significantly affects the solvation performance, with OON having limited intermolecular hydrogen-bond formations, while OPN and RES interact more favorably with the solvent molecules. The results suggest that a resole-type phenolic chain with an ortho-para network should have the best solvation performance in EGL, H2O, and other similar solvents.

Haskins, Justin B.↗
NASA NTRS2018

Image Guider Subsystem Analysis for the GHAPS Project

The Gondola for High-Altitude Planetary Science (GHAPS) project is a balloon-borne astronomical observatory designed operate in the UV, Visible, and near-mid IR spectral region. The GHAPS Optical Telescope Assembly (OTA) is designed around a one meter aperture narrow field-of-view telescope with near-diffraction-limited performance. GHAPS will utilize Wallops Arc-Second Pointing System (WASP) for pointing the OTA with an accuracy of 1 arc second or better. WASP relies heavily on a self-contained star tracker assembly to determine the OTA line of sight. Preliminary structural analysis indicates that potential misalignments could be present between the OTA line of sight and the star tracker FOV center during the expected flight conditions that could compromise GHAPS pointing accuracy. In response the GHAPS project undertook a trade study to resolve the following issues: (1) estimate the worst case long-term (or bias) pointing misalignments for the GHAPS opto-mechanical configuration, (2) examine the need for additional hardware to correct pointing errors, and (3) determine the best hardware and software implementation to do so. Quantitative comparisons of performance and qualitative estimates of other factors such as mass, volume, power consumption, and cost are combined into an overall assessment of potential solutions. Results are discussed and a recommended implementation is given that is optimized to best achieve pointing performance goals, while minimizing impact to the design, cost, and resources of the GHAPS project.

Star Tracker↗
DOE OSTI2020

Noncoplanar ferrimagnetism and local crystalline-electric-field anisotropy in the quasicrystal approximant Au 70 Si 17 Tb 13

Neutron scattering experiments have been performed to elucidate magnetic properties of the quasicrystal approximant Au 70 Si 17 Tb 13 , consisting of icosahedral spin clusters in a body-centered-cubic lattice. Bulk magnetic measurements performed on the single crystalline sample unambiguously confirm long-range ordering at T C = 11.6 ± 1 K. In contrast to the simple ferromagnetic response in the bulk measurements, single crystal neutron diffraction confirms a formation of intriguing non-collinear and non-coplanar magnetic order. The magnetic moment direction was found to be nearly tangential to the icosahedral cluster surface in the local mirror plane, which is quite similar to that recently found in the antiferromagnetic quasicrystal approximant Au 72 Al 14 Tb 14 . Inelastic neutron scattering on the powdered sample exhibits a very broad peak centered at hω ≃ 4 meV. The observed inelastic spectrum was explained by the crystalline-electric-field model taking account of the chemical disorder at the fractional Au/Si sites. The resulting averaged anisotropy axis for the crystalline-electric-field ground state is consistent with the ordered moment direction determined in the magnetic structure analysis, confirming that the non-coplanar magnetic order is stabilized by the local uniaxial anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

PDADMAC/PSS Oligoelectrolyte Multilayers: Internal Structure and Hydration Properties at Early Growth Stages from Atomistic Simulations

We analyze the internal structure and hydration properties of poly(diallyl dimethyl ammonium chloride)/poly(styrene sulfonate sodium salt) oligoelectrolyte multilayers at early stages of their layer-by-layer growth process. Our study is based on large-scale molecular dynamics simulations with atomistic resolution that we presented recently [Sánchez et al., Soft Matter 2019, 15, 9437], in which we produced the first four deposition cycles of a multilayer obtained by alternate exposure of a flat silica substrate to aqueous electrolyte solutions of such polymers at 0.1M of NaCl. In contrast to any previous work, here we perform a local structural analysis that allows us to determine the dependence of the multilayer properties on the distance to the substrate. We prove that the large accumulation of water and ions next to the substrate observed in previous overall measurements actually decreases the degree of intrinsic charge compensation, but this remains as the main mechanism within the interface region. We show that the range of influence of the substrate reaches approximately 3 nm, whereas the structure of the outer region is rather independent from the position. This detailed characterization is essential for the development of accurate mesoscale models able to reach length and time scales of technological interest.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Object oriented studies into artificial space debris

A prototype simulation is being developed under contract to the Royal Aerospace Establishment (RAE), Farnborough, England, to assist in the discrimination of artificial space objects/debris. The methodology undertaken has been to link Object Oriented programming, intelligent knowledge based system (IKBS) techniques and advanced computer technology with numeric analysis to provide a graphical, symbolic simulation. The objective is to provide an additional layer of understanding on top of conventional classification methods. Use is being made of object and rule based knowledge representation, multiple reasoning, truth maintenance and uncertainty. Software tools being used include Knowledge Engineering Environment (KEE) and SymTactics for knowledge representation. Hooks are being developed within the SymTactics framework to incorporate mathematical models describing orbital motion and fragmentation. Penetration and structural analysis can also be incorporated. SymTactics is an Object Oriented discrete event simulation tool built as a domain specific extension to the KEE environment. The tool provides facilities for building, debugging and monitoring dynamic (military) simulations.

Adamson, J. M.↗
NASA NTRS1994

Recent advances in the structual analysis of scientific balloons

The analysis of balloon envelopes by the finite element (FE) method is plagued by convergence problems. A pratical FE analysis approach is based on the fact that in thin shells with non-zero Gaussian curvature the membrane solution component is essentially decoupled from the bending solution component. A proxy-problem is solved by using a small artificial bending stiffness that assures convergence without significantly affecting the membrane solution component. This approach has been previously validated on slightly overpressurized balloon envelopes. Extensions of this approach to more difficult problems in the structural analysis of balloon envelopes are presented. The convergence forcing modelling measures are discussed. Implications of the findings of the analysis results to future balloon designs are also discussed.

Schur, W. W.↗
DOE OSTI2020

Connectivity, Centrality, and Bottleneckedness: On Graph Theoretic Methods for Power Systems

This report provides an introduction to selected graph theoretic topics with pertinence to the structural analysis of electric power grid and communication systems. We focus on methodologies for defining, scoring, and identifying connectivity, spectral, and bottleneckeness properties in graphs, as well as vertex and edge importance measures such as centrality. We apply these measures to power systems and communications graph data, discuss and visualize the results, and comment on computational aspects of these methods. We show that graph theoretic methods can provide useful insights into grid and communication network structure, leading to tools and methods that could be used by electric utility engineers to improve key grid and communication network characteristics, such as resilience and scalability.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1987

A PC-Based Free Text DSS for Health Care

A free Decision Support System(DST) has been constructed for health care professional that allows the analysis of complex medical cases and the creation of diagnostic list of potential diseases for clinical evaluation.The system uses a PC-based text management system specifically designed for desktop operation. The texts employed in the decision support package include the Merck Manual (published by Merck Sharpe & Dohme) and Control of Communicable Diseas in Man (published by the American Public Health Association). The background and design of the database are discussed along with a structured analysis procedure for handling free text DSS system. A case study is presented to show the application of this technology and conclusions are drawn in the summary that point to expanded areas of professional intention and new frontiers yet to be explored in this rapidly progressing field.

Grams, Ralph R.↗
NASA NTRS1985

Analysis and test evaluation of the dynamic stability of three advanced turboprop models at zero forward speed

Results of static stability wind tunnel tests of three 62.2 cm (24.5 in) diameter models of the Prop-Fan are presented. Measurements of blade stresses were made with the Prop-Fans mounted on an isolated nacelle in an open 5.5 m (18 ft) wind tunnel test section with no tunnel flow. The tests were conducted in the United Technology Research Center Large Subsonic Wind Tunnel. Stall flutter was determined by regions of high stress, which were compared with predictions of boundaries of zero total viscous damping. The structural analysis used beam methods for the model with straight blades and finite element methods for the models with swept blades. Increasing blade sweep tends to suppress stall flutter. Comparisons with similar test data acquired at NASA/Lewis are good. Correlations between measured and predicted critical speeds for all the models are good. The trend of increased stability with increased blade sweep is well predicted. Calculated flutter boundaries generaly coincide with tested boundaries. Stall flutter is predicted to occur in the third (torsion) mode. The straight blade test shows third mode response, while the swept blades respond in other modes.

Smith, Arthur F.↗
DOE OSTI2022

Shell-Based Support Structure for the 45 GHz ECR Ion Source MARS-D

Superconducting electron cyclotron resonance ion sources (ECRISs) using NbTi coils and optimized for 28 GHz resonant heating have been successfully operated for almost two decades. Moving to higher heating frequencies requires increased magnetic fields, but traditional racetrack-and-solenoid ECRIS structures are at their limit using NbTi. Rather than moving to a superconductor untested in this field, we report the Mixed Axial and Radial field System (MARS) being developed at Lawrence Berkeley National Laboratory employs a novel closed-loop-coil design that more efficiently utilizes conductor fields and will allow the use of NbTi in a next-generation, 45 GHz ECRIS. This article presents the design of the shell-based support structure central to the MARS-D magnet design, as well as structural analysis of its components and optimization of pre-load parameters that will guarantee its successful operation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Effects of He Ion Irradiation in Simple Borosilicate Glasses for HLW Immobilisation - 20324

High-level radioactive waste (HLW) consists of fission products and minor actinides. Borosilicate glass is the host material of choice in most countries to safely immobilize HLW, followed by eventual geological disposal. HLW glasses will experience both self-heating and self-irradiation effects due to the decay of fission products and minor actinides present therein. During the first 500 years of geological disposal, beta-gamma decay will be the main source of radiation due to short half-lives of fission products, as compared to very long-lived actinides which will be responsible for irradiation over much longer timescales. High-energy alpha particles and alpha recoil nuclei can potentially have significant impact (stored energy, volume change, accumulated dose, chemical durability) on the performance of the wasteform over longer timescales. Thus, to ensure safe and economic disposal over geological periods (10{sup 4} - 10{sup 6} years), the assessment of performance and properties in terms of radiation effects becomes indispensable. This work aims to simulate the effects of alpha decay in radioactive waste glasses. Two international glasses, namely UK 'MW' lithium-sodium borosilicate and Indian sodium-barium borosilicate, which are being used as HLW immobilization matrices by the UK and India respectively, were prepared by a melt-quench method and annealed below their glass transition temperatures. Both glasses were irradiated with 650 KeV He{sup 2+} ions with doses ranging from 10{sup 15} to 10{sup 17} ions/cm{sup 2}. Structural analysis was carried out using electron paramagnetic resonance (EPR) and Raman spectroscopies. First derivative continuous wave EPR spectra were recorded for all pristine and irradiated glass monoliths at room temperature using an X-band (frequency 9.6 GHz) EPR Bruker spectrometer. Results from EPR analyses showed the formation of irradiation induced paramagnetic centers at g ∼ 2.00 in all irradiated glasses. Raman spectra of pristine and irradiated samples were acquired, and showed notable changes in glass structure post-irradiation, with the emergence of a broad Raman band at 1560 cm{sup -1} upon irradiation with high fluences. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Investigations on the electronic properties and effect of chitosan capping on the structural and optical properties of zinc aluminate quantum dots

Quantum confined uncapped and chitosan capped nanoparticles of ZnAl 2 O 4 synthesized by microwave-assisted sol–gel method were investigated by structural analysis and optical techniques. X-ray diffraction studies confirmed the formation of cubic spinels with crystallite size 4.5 nm and 3.4 nm, respectively for uncapped and chitosan capped ZnAl 2 O 4 nanoparticles. Chitosan capping produced a blue shift in bandgap energy (3.84 to 3.94 eV) agreeing with size effects according to the Brus equation. A blue shift in emission peak and enhancement in photoluminescence intensity was also observed upon chitosan capping. The electronic band structure and the density of states of the bulk spinel were also calculated using density functional theory. The effective masses of electrons and holes estimated based on the band structure were used to extract the excitonic Bohr radius.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hydrogen Bonding and Its Effect on the Orientational Dynamics of Water Molecules inside Polyelectrolyte Brush-Induced Soft and Active Nanoconfinement

Despite being the most ubiquitous compound on Earth, the fundamental properties of water are not fully understood, especially in nanoconfinement. Densely grafted polyelectrolyte (PE) molecules attain the configuration of a “brush”: these PE brushes, due to their ability to form hydrogen bonds (HBs) with water via the PE functional groups, act as a source of soft and active nanoconfinement for the brush-trapped water molecules. In this paper, we study the effects of PE brush-induced confinement on the structure, dynamics and energetics of the water-water and water-PE HBs. Our results indicate a significant weakening of the HBs from bulk to sparsely grafted to densely grafted brushes. i.e., by increasing the degree of brush-induced nanoconfinement. We explain that this weakening of water-water HBs is caused by the disruption of the extended network of water molecules within the brush-induced nanoconfinement. This is confirmed by performing a ring structure analysis of the water molecules, which yields a reduction in the average ring size at higher degrees of brush-induced nanoconfinement (i.e., at higher brush grafting densities). Furthermore, we investigate the role of HB on the orientational dynamics of the water molecules. Here, we observe that the rotational motion of the water molecules becomes sluggish inside the PE brushes. Recent findings have indicated that the water and counterions trapped in brush-induced nanoconfinement demonstrate structures (in combination with the PE functional group) analogous to that in “water-in-salt” electrolytes that have seen extensive recent uses for Li-ion battery applications. However, the rotational dynamics of water molecules inside the brush-induced nanoconfinement is found to be distinctly different from that of conventional “water-in-salt” electrolytes in absence of any confinement; therefore, the present study will provide the necessary platform towards conceptualizing polymer-based nanoconfinement for battery applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Structural properties of plastically deformed SrTiO 3 and KTaO 3

Dislocation engineering has the potential to open new avenues toward the exploration and modification of the properties of quantum materials. Strontium titanate (SrTi⁢O 3 , STO) and potassium tantalate (KTa⁢O 3 , KTO) are incipient ferroelectrics that show metallization and superconductivity at extremely low charge-carrier concentrations and have been the subject of resurgent interest. These materials also exhibit remarkable ambient-temperature ductility, and thus represent exceptional platforms for studies of the effects of deformation-induced dislocation structures on electronic properties. Recent work on plastically deformed STO revealed an enhancement of the superconducting transition temperature and the emergence of local ferroelectricity and magnetism near self-organized dislocation walls. Here, in this work, we present a comprehensive structural analysis of plastically deformed STO and KTO, employing specially designed strain cells, diffuse neutron and x-ray scattering, Raman scattering, and nuclear magnetic resonance (NMR). Diffuse scattering and NMR provide insight into the dislocation configurations and densities and their dependence on strain. As in the prior work on STO, Raman scattering reveals evidence for local ferroelectric order near dislocation walls in plastically deformed KTO. Our findings provide valuable information about the self-organized defect structures in both materials, and they position KTO as a second model system in which to explore the associated emergent physics.

36 MATERIALS SCIENCE↗
NASA NTRS1974

U.S. National Congress of Applied Mechanics, 7th, University of Colorado, Boulder, Colo., June 3-7, 1974, Proceedings

A series of experimental, theoretical, and review papers dealing with various aspects of applied mechanics, including structural analysis, mathematical methods, and fluid dynamics. Some of the topics covered are: the direct formulation of two-dimensional mechanics problems, the mechanical aspects of athletics, Laplace's tidal equations, cochlear mechanics, dynamic constitutive equations, optical techniques for the determination of displacement and strain fields, chemical and biochemical problems involving nonlinear diffusion processes, thermal stresses, the rotating rod viscometer, finite-element methods in plasticity, ships of minimum resistance, and wide-band random vibration of structures. Individual items are announced in this issue.

Source record↗