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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Disordered surface structure of an ultra-thin tin oxide film on Rh(100)

The composition and structure of an ultra-thin tin oxide film on Rh(100), prepared by the deposition of a submonolayer of tin followed by annealing in an O{sub 2} atmosphere, were examined by a combination of low-energy electron diffraction (LEED), Auger electron spectroscopy, X-ray photoemission spectroscopy (XPS), scanning tunneling microscopy (STM), and ab initio calculations based on density functional theory (DFT). Although the LEED pattern exhibited c(2 x 8) spots clearly, a uniform periodicity of the c(2 x 8) unit cell was not observed in the STM images. The bright dots that were observed periodically in the STM image were similar to those of the ultra-thin Sn{sub 2}O{sub 3} film on Rh(111) and formed a zigzag arrangement with the numerous point and line defects. The XPS study revealed that the Sn 3d{sub 5/2} peak of the tin oxide film on Rh(100) showed a metallic state as well as an oxide state that was between the SnO{sub 2} and SnO states. The structural models, which were based on the Sn{sub 2}O{sub 3} structure on Rh(111), were determined using DFT total energy calculations. The simulated STM images of the two slightly different honeycomb-chain models well reproduced the zigzag arrangement in the STM image. The STM image and XPS spectrum were interpreted using a combination of the two models.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Robustness In Suppressing Vibrations With Adaptive Control

Report describes theoretical and experimental study of robustness of adaptive model-reference control scheme designed to suppress vibrations in large, flexible structure. Model can be mathematical model or collection of models approximating dynamics of structure, vibration sensors, and vibration-suppressing actuators.

Ih, Che-Hang C.↗
DOE OSTI2022

Mirror nucleon removal reactions in p-shell nuclei

Nucleon removal reactions have been shown to be an effective tool for studying the single particle structure of nuclei. This work continues efforts to experimentally probe and benchmark the reaction and structure models used to calculate the removal reaction cross sections when using microscopic nuclear structure inputs. Here, three different single nucleon removal reactions were performed, from p -shell nuclei with masses A = 7, 9, and 10. The residual nuclei from the reactions were detected in coincidence with γ rays to determine partial cross sections to individual final states. The eikonal direct-reaction model is combined with overlap functions and residual nucleus densities from microscopic, variational Monte Carlo calculations to provide consistent nuclear structure input to the partial cross section calculations. Comparisons of measured and calculated cross sections, including for mirror reactions, are presented. The analysis of the partial cross sections leading to the ground states shows a similar behavior to the one observed from analyses of inclusive cross sections using shell model nuclear structure input: the theoretical description of the removal process is in better agreement with the data when removing weakly bound nucleons, than when removing well-bound ones. The two mirror reaction pairs presented here show consistent results between the respective members of the pairs. The results obtained for the population of the excited states, however, show a systematically different trend that appears connected to the structure part of the calculation. Additional cases are needed to better understand the respective roles of structure and dynamical effects in the deviations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Novel Synthesis and Structural Analysis of Ferrihydrite

Naturally occurring ferrihydrite is both impure and difficult to isolate, so the numerous applications and interesting properties of ferrihydrite have spurred the development of various synthetic techniques. Nearly all techniques are based on the hydrolysis of an iron salt and require careful control of temperature, pH, and concentration. In this Article, we report a new synthetic method which does not require such control and is perhaps the fastest and simplest route to synthesizing ferrhydrite. XRD, TEM, BET, and chemical purity characterizations show that the chemically pure, 2-line ferrihydrite product consists of crystallites 2-6 nm in diameter which aggregate to form mesoporous, high surface area agglomerates that are attractive candidates for the many adsorption applications of ferrihydrite. X-ray PDF data were also collected for the ferrihydrite product and refined against the hexagonal structural model recently proposed by Michel et al. These analyses suggest that ferrihydrite has a consistent, repeatable structure independent of variation in the synthetic method, water content of the sample, or particle size of the crystallites, and this structure can be adequately described by the proposed hexagonal model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Pore structure refinement of cement paste incorporating nanosilica: Study with dual beam scanning electron microscopy/focused ion beam (SEM/FIB)

Highlights: • The modifying effects of nanosilica on pore structure of cement-based composites are investigated. • Dual beam SEM/FIB is implemented to create the 3D pore structure model and calculate porosity and pore size distribution. • The porosity and pore diameter are found to decrease with the inclusion of nanosilica. - Abstract: Pozzolanic materials, micro- and nano-, have been found to improve the durability properties of cement-based materials by refining their pore structure. As a relatively newer material, the modifying effects of nanosilica on pore structure are still inconclusive in the literature. In this study, this was characterized by implementing dual beam SEM/FIB, which can generate 3D models of porous materials for quantitative analysis. The sample is milled by focused ion beam layer-by-layer, and each surface layer is 2D imaged via scanning electron microscopy. Three types of pores – large capillary pore, medium capillary pore and gel pore – can be observed. A 3D pore structure model is then reconstructed from 1000 of these 2D images, from which porosity and pore size distribution can be calculated. Cement pastes incorporating nanosilica and silica fume were compared. The porosity and pore diameter were found to decrease with the inclusion of nanosilica. Furthermore, reduction in capillary pores and subsequent increase in gel pores were also observed.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Chromium substitution in mullite type bismuth aluminate: Bi{sub 2}Cr{sub x}Al{sub 4−x}O{sub 9} with 0≤x≤2.0

Nominal compositions Bi{sub 2}Cr{sub x}Al{sub 4−x}O{sub 9} with 0.0≤x≤2.0 (Δx=0.2) were prepared using appropriate amounts of nitrates dissolved in glycerine and heated at 800 °C for 24 h as we previously used for the preparation of solid solution series Bi{sub 2}M{sub x}/M′{sub 4−x}O{sub 9} (M/M′=Fe/Al, Ga/Al and Fe/Ga). The samples were characterized using XRD, FTIR and optical microscopic techniques. Analyses of XRD data show mullite type single phase can be prepared up to x=1.2. The lattice parameters (a, b and c) increases with increasing Cr content. Further increase in x (i.e., x≥1.4) show the presence of some additional phases indicating a limiting value for Cr doping is in the range of 1.2≤x<1.4. The effect of Cr incorporation could also be observed in the infrared absorption spectra via systematic hard mode shifts of certain lattice modes, e.g. the Bi–O related vibration changes from 96 cm{sup −1} to 93 cm{sup −1} with increasing x up to 1.2 and certain intensity changes together with shift in peak positions. Interestingly, the absence of any splitting and shift of the high energy IR absorption peak at 821 cm{sup −1} as assigned to the characteristic tetrahedral type dimer, Al{sub 2}O{sub 7}, indicate that the Cr thus partially substitutes only the octahedrally coordinated Al. This is confirmed by Rietveld structure refinements, too. - Graphical abstract: Structural model of Cr doped bismuth aluminate, Bi{sub 2}Cr{sub x}Al{sub 4−x}O{sub 9}. - Highlights: • Chromium doped bismuth aluminate, Bi{sub 2}Cr{sub x}Al{sub 4−x}O{sub 9} with mullite type structure are synthesized. • The samples are characterized by XRD and FTIR techniques. • Cr can replace only certain amount of octahedrally coordinated Al in Bi{sub 2}Al{sub 4}O{sub 9} under present experimental conditions.

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

A Synchrotron-Based Hydroxyl Radical Footprinting Analysis of Amyloid Fibrils and Prefibrillar Intermediates with Residue-Specific Resolution

The structural models of the fibrils formed by the 40-residue amyloid-β (Aβ40) peptide in Alzheimer’s disease typically consist of linear polypeptide segments, oriented approximately perpendicular to the long axis of the fibril, and joined together as parallel in-register β-sheets to form filaments. However, various models differ in the number of filaments that run the length of a fibril, and in the topological arrangement of these filaments. In addition to questions about the structure of Aβ40 monomers in fibrils, there are important unanswered questions about their structure in prefibrillar intermediates, which are of interest because they may represent the most neurotoxic form of Aβ40. To assess different models of fibril structure and to gain insight into the structure of prefibrillar intermediates, the relative solvent accessibility of amino acid residue side chains in fibrillar and prefibrillar Aβ40 preparations was characterized in solution by hydroxyl radical footprinting and structural mass spectrometry. A key to the application of this technology was the development of hydroxyl radical reactivity measures for individual side chains of Aβ40. When we combined mass-per-length measurements performed by dark-field electron microscopy, we determined that the results of our study were consistent with the core filament structure represented by two- and three-filament solid state nuclear magnetic resonance-based models of the Aβ40 fibril (such as 2LMN, 2LMO, 2LMP, and 2LMQ), with minor refinements, but they are inconsistent with the more recently proposed 2M4J model. Our results also demonstrate that individual Aβ40 fibrils exhibit structural heterogeneity or polymorphism, where regions of two-filament structure alternate with regions of three-filament structure. The footprinting approach utilized in this study will be valuable for characterizing various fibrillar and nonfibrillar forms of the Aβ peptide.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Structural Analysis Results of Thermal, Operating and Seismic Analysis for Hanford Single-Shell Tank Integrity - 12261

Since Hanford's 149 Single-Shell Tanks (SSTs) are well beyond their design life, the U.S. Department of Energy has commissioned a state of the art engineering analysis to assess the structural integrity of the tanks to ensure that they are fit for service during the cleanup and closure phase. The structural integrity analysis has several challenging factors. There are four different tank sizes in various configurations that require analysis. Within each tank type there are different waste level and temperature histories, soil overburden depths, tank floor arrangements, riser sizes and locations, and other on-tank structures that need to be addressed. Furthermore, soil properties vary throughout the tank farms. This paper describes the structural integrity analysis that was performed for the SSTs using finite element models that incorporate the detailed design features of each tank type. The analysis was performed with two different models: an ANSYS static model for the Thermal and Operating Loads Analysis, and an ANSYS dynamic model for the seismic analysis. The TOLA analyses simulate the waste level and thermal history and it included a matrix of analysis cases that bounded the material property uncertainties. The TOLA also predicts the occurrence of concrete thermal degradations and cracking, reinforcement yielding, and soil plasticity. The seismic analysis matrix included uncertainty in waste properties, waste height and the soil modulus. In seismic analysis the tank concrete was modeled as a linear elastic material that was adjusted for the present day degraded conditions. Also, the soil was treated as a linear elastic material while special modeling techniques were used to avoid soil arching and achieve proper soil pressure on the tank walls. Seismic time histories in both the horizontal and vertical directions were applied to the seismic model. Structural demands from both Thermal and Operating Loads Analysis and seismic models were extracted in the form of section forces and moments for sections throughout the tank under the appropriate load combinations. These demands were evaluated against the American Concrete Institute (ACI) code requirements for nuclear safety-related concrete structures as defined in ACI-349-06. Structural integrity analysis of Hanford's Type II and Type III Single-Shell Tanks (SSTs) was performed using finite element models (ANSYS software) that incorporate the detailed design features of each tank type. The analysis was performed with two different models: a static model for the Thermal and Operating Loads Analysis, and a dynamic model for the seismic analysis. Structural demands from both Thermal and Operating Loads Analysis and seismic models were evaluated against the American Concrete Institute (ACI) code requirements for nuclear safety-related concrete structures as defined in ACI-349-06. The ratio of demand to capacity (D/C) was reported as a measure of structural integrity for the applicable ACI-349-06 load combinations. Although the Type II and Type III analysis matrix showed varying demands depending on the material combinations, all of the tank regions that are critical to structural stability passed the ACI 349-06 acceptance criteria. This was true for the conservative combination of maximum recorded thermal loads and maximum soil overburden depth combined with the analysis matrix of bounding material property combinations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Local Structure of Glassy Lithium Phosphorus Oxynitride Thin Films: A Combined Experimental and Ab Initio Approach

Abstract Lithium phosphorus oxynitride (LiPON) is an amorphous solid‐state lithium ion conductor displaying exemplary cyclability against lithium metal anodes. There is no definitive explanation for this stability due to the limited understanding of the structure of LiPON. Herein, we provide a structural model of RF‐sputtered LiPON. Information about the short‐range structure results from 1D and 2D solid‐state NMR experiments. These results are compared with first principles chemical shielding calculations of Li‐P‐O/N crystals and ab initio molecular dynamics‐generated amorphous LiPON models to unequivocally identify the glassy structure as primarily isolated phosphate monomers with N incorporated in both apical and as bridging sites in phosphate dimers. Structural results suggest LiPON′s stability is a result of its glassy character. Free‐standing LiPON films are produced that exhibit a high degree of flexibility, highlighting the unique mechanical properties of glassy materials.

Marple, Maxwell A. T.↗
DOE OSTI2020

Local Structure of Glassy Lithium Phosphorus Oxynitride Thin Films: A Combined Experimental and Ab Initio Approach

Lithium phosphorus oxynitride (LiPON) is an amorphous solid–state lithium ion conductor displaying exemplary cyclability against lithium metal anodes. There is no definitive explanation for this stability due to the limited understanding of the structure of LiPON. Herein, we provide a structural model of RF–sputtered LiPON. Information about the short–range structure results from 1D and 2D solid–state NMR experiments. These results are compared with first principles chemical shielding calculations of Li–P–O/N crystals and ab initio molecular dynamics–generated amorphous LiPON models to unequivocally identify the glassy structure as primarily isolated phosphate monomers with N incorporated in both apical and as bridging sites in phosphate dimers. Structural results suggest LiPON's stability is a result of its glassy character. In conclusion, free–standing LiPON films are produced that exhibit a high degree of flexibility, highlighting the unique mechanical properties of glassy materials.

36 MATERIALS SCIENCE↗
DOE OSTI2012

THE STRUCTURE AND EMISSION MODEL OF THE RELATIVISTIC JET IN THE QUASAR 3C 279 INFERRED FROM RADIO TO HIGH-ENERGY {gamma}-RAY OBSERVATIONS IN 2008-2010

We present time-resolved broadband observations of the quasar 3C 279 obtained from multi-wavelength campaigns conducted during the first two years of the Fermi Gamma-ray Space Telescope mission. While investigating the previously reported {gamma}-ray/optical flare accompanied by a change in optical polarization, we found that the optical emission appears to be delayed with respect to the {gamma}-ray emission by about 10 days. X-ray observations reveal a pair of 'isolated' flares separated by {approx}90 days, with only weak {gamma}-ray/optical counterparts. The spectral structure measured by Spitzer reveals a synchrotron component peaking in the mid-infrared band with a sharp break at the far-infrared band during the {gamma}-ray flare, while the peak appears in the millimeter (mm)/submillimeter (sub-mm) band in the low state. Selected spectral energy distributions are fitted with leptonic models including Comptonization of external radiation produced in a dusty torus or the broad-line region. Adopting the interpretation of the polarization swing involving propagation of the emitting region along a curved trajectory, we can explain the evolution of the broadband spectra during the {gamma}-ray flaring event by a shift of its location from {approx}1 pc to {approx}4 pc from the central black hole. On the other hand, if the {gamma}-ray flare is generated instead at sub-pc distance from the central black hole, the far-infrared break can be explained by synchrotron self-absorption. We also model the low spectral state, dominated by the mm/sub-mm peaking synchrotron component, and suggest that the corresponding inverse-Compton component explains the steady X-ray emission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

The Consortium for Advanced Simulation of Light Water Reactors

The Consortium for Advanced Simulation of Light Water Reactors (CASL) is a DOE Energy Innovation Hub for modeling and simulation of nuclear reactors. It brings together an exceptionally capable team from national labs, industry and academia that will apply existing modeling and simulation capabilities and develop advanced capabilities to create a usable environment for predictive simulation of light water reactors (LWRs). This environment, designated as the Virtual Environment for Reactor Applications (VERA), will incorporate science-based models, state-of-the-art numerical methods, modern computational science and engineering practices, and uncertainty quantification (UQ) and validation against data from operating pressurized water reactors (PWRs). It will couple state-of-the-art fuel performance, neutronics, thermal-hydraulics (T-H), and structural models with existing tools for systems and safety analysis and will be designed for implementation on both today's leadership-class computers and the advanced architecture platforms now under development by the DOE. CASL focuses on a set of challenge problems such as CRUD induced power shift and localized corrosion, grid-to-rod fretting fuel failures, pellet clad interaction, fuel assembly distortion, etc. that encompass the key phenomena limiting the performance of PWRs. It is expected that much of the capability developed will be applicable to other types of reactors. CASL's mission is to develop and apply modeling and simulation capabilities to address three critical areas of performance for nuclear power plants: (1) reduce capital and operating costs per unit energy by enabling power uprates and plant lifetime extension, (2) reduce nuclear waste volume generated by enabling higher fuel burnup, and (3) enhance nuclear safety by enabling high-fidelity predictive capability for component performance.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Nanohematite from Ferruginous Quartzites of Kursk Magnetic Anomaly According to Transmission Electron Microscopy Data

Transmission electron microscopy study of ferruginous quartzite (jaspilites) from the Lebedinsky field of Kursk magnetic anomaly has revealed for the first time hematite nanoformations (about 10 nm in size), sp. gr. R3̅, which coexist with hematite, sp. gr. R3̅c, in the same crystallographic orientation or manifest themselves as individual nanoinclusions in the substrate of poorly crystallized magnetite. On the assumption that, in correspondence with the energy-dispersive X-ray analysis data, octahedral sites in the hematite structure can be occupied by only Fe cations, several structural models are proposed explain the hematite symmetry lowering to R3̅.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structural insights into the dual-targeting mechanism of Nutlin-3

Highlights: Black-Right-Pointing-Pointer Universal binding of Nutlin-3 with diverse anti-apoptotic Bcl-2 family proteins. Black-Right-Pointing-Pointer Nutlin-3 binds to the BH3 peptide-binding grooves of Bcl-2 family proteins. Black-Right-Pointing-Pointer A conserved Bcl-X{sub L} binding mechanism of the Nutlin-3 and BH3-mimetic compounds. Black-Right-Pointing-Pointer A molecular basis for the transcription-independent apoptosis by Nutlin-3. Black-Right-Pointing-Pointer Structural insights into the dual-targeting mechanism of Nutlin-3. -- Abstract: Multi-targeting therapy is an emerging strategy of drug discovery to improve therapeutic efficacy, safety and resistance profiles. In this study, we monitored the binding of a potent MDM2 inhibitor Nutlin-3 with anti-apoptotic Bcl-2 family proteins using NMR spectroscopy. Our results showed the universal binding of Nutlin-3 with diverse anti-apoptotic Bcl-2 family proteins. Taken together with the binding data for Nutlin-3 analogs, the structural model of the Bcl-X{sub L}/Nutlin-3 complex showed that the binding mode of Nutlin-3 resembles that of the Bcl-X{sub L}/Bcl-2 inhibitors, suggesting the molecular mechanism of transcription-independent mitochondrial apoptosis by Nutlin-3. Finally, our structural comparison provides structural insights into the dual-targeting mechanism of how Nutlin-3 can bind to two different target proteins, MDM2 and anti-apoptotic Bcl-2 family proteins in a similar manner.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2003

Using Plate Finite Elements for Modeling Fillets in Design, Optimization, and Dynamic Analysis

A methodology has been developed that allows the use of plate elements instead of numerically inefficient solid elements for modeling structures with 90 degree fillets. The technique uses plate bridges with pseudo Young's modulus (Eb) and thickness (tb) values placed between the tangent points of the fillets. These parameters are obtained by solving two nonlinear simultaneous equations in terms of the independent variables rlt and twallt. These equations are generated by equating the rotation at the tangent point of a bridge system with that of a fillet, where both rotations are derived using beam theory. Accurate surface fits of the solutions are also presented to provide the user with closed-form equations for the parameters. The methodology was verified on the subcomponent level and with a representative filleted structure, where the technique yielded a plate model exhibiting a level of accuracy better than or equal to a high-fidelity solid model and with a 90-percent reduction in the number of DOFs. The application of this method for parametric design studies, optimization, and dynamic analysis should prove extremely beneficial for the finite element practitioner. Although the method does not attempt to produce accurate stresses in the filleted region, it can also be used to obtain stresses elsewhere in the structure for preliminary analysis. A future avenue of study is to extend the theory developed here to other fillet geometries, including fillet angles other than 90 and multifaceted intersections.

Brown, A. M.↗
DOE OSTI2018

Product Portfolios within a Distributed Logistical System for Aviation Components

A structural model of a distributed logistical system based on fuzzy sets is proposed. This model permits the optimal organization of product portfolios. The model assumes a central organization that produces and distributes parts in the aviation industry; and peripheral organizations within the network of the central organization.

42 ENGINEERING↗
DOE OSTI2017

Feeling the Pull: A Study of Natural Galactic Accelerometers. II. Kinematics and Mass of the Delicate Stellar Stream of the Palomar 5 Globular Cluster

We present two spectroscopic surveys of the tidal stellar stream of the Palomar 5 globular cluster undertaken with the VLT/FLAMES and AAT/AAOmega instruments. We use these data in conjunction with photometric data presented in the previous contribution in this series to classify the survey stars in terms of their probability of belonging to the Palomar 5 stellar stream. We find that high-probability candidates are only found in a very narrow spatial interval surrounding the locus of the stream on the sky. PanSTARRS RR Lyrae stars in this region of the sky are also distributed in a similar manner. The absence of significant “fanning” of this stellar stream confirms that Palomar 5 does not follow a chaotic orbit. Previous studies have found that Palomar 5 is largely devoid of low-mass stars, and we show that this is true also of the stellar populations along the trailing arm out to 6{sup ∘}. Within this region, which contains 73% of the detected stars, the population is statistically identical to the core, implying that the ejection of the low-mass stars occurred before the formation of the stream. We also present an updated structural model fit to the bound remnant, which yields a total mass of 4297±98M{sub ⊙} and a tidal radius 0.145±0.009 kpc. We estimate the mass of the observed system including the stream to be 12,200 ± 400 M {sub ⊙}, and the initial mass to have been ∼47,000 ± 1500 M {sub ⊙}. These observational constraints will be employed in our next study to model the dynamics of the system in detail.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2019

Active Flutter Suppression Using Reduced-Order Modeling for Transonic Aeroservoelastic Control Law Development

In this paper, several aerodynamic reduced-order models (ROMs) are generated and coupled with structural models to form aeroelastic ROMs. The aerodynamic ROMs generated here include the effects of control surface motion and are appropriate for use in aeroservoelastic applications. Simple observer-based full-state feedback controllers were designed from these aeroelastic ROMs. Additionally, observer gain matrices were designed from and coupled to the aeroelastic ROMs. Each (linear) observer was then used to estimate the dynamics of a (nonlinear) stand-alone computational fluid-structure dynamics simulation. Then, using the estimated states and the full-state feedback controller, control surface commands were fed back into the computational fluid-structure dynamics simulation to successfully achieve active flutter suppression. The process, as well as some results, are presented in this paper.

Waite, Josiah M.↗