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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
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↗
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↗
DOE OSTI2015

Alkali metal – yttrium borohydrides: The link between coordination of small and large rare-earth

The system Li–A–Y–BH{sub 4} (A=K, Rb, Cs) is found to contain five new compounds and four further ones known from previous work on the homoleptic borohydrides. Crystal structures have been solved and refined from synchrotron X-ray powder diffraction, thermal stability of new compounds have been investigated and ionic conductivity measured for selected samples. Significant coordination flexibility for Y{sup 3+} is revealed, which allows the formation of both octahedral frameworks and tetrahedral complex anions with the tetrahydroborate anion BH{sub 4} both as a linker and terminal ligand. Bi- and trimetallic cubic double-perovskites c-A{sub 3}Y(BH{sub 4}){sub 6} or c-A{sub 2}LiY(BH{sub 4}){sub 6} (A=Rb, Cs) form in all the investigated systems, with the exception of the Li–K–Y system. The compounds with the stoichiometry AY(BH{sub 4}){sub 4} crystallize in all investigated systems with a great variety of structure types which find their analog amongst metal oxides. In-situ formation of a new borohydride – closo-borane is observed during decomposition of all double perovskites. - Graphical abstract: The system Li–A–Y–BH{sub 4} (A=K, Rb, Cs) is found to contain five novel compounds and four further ones previously reported. Significant coordination flexibility of Y{sup 3+} is revealed, which can be employed to form both octahedral frameworks and tetrahedral complex anions, very different structural topologies. Versatility is also manifested in three different simultaneously occurring coordination modes of borohydrides for one metal cation, as proposed by DFT optimization of the monoclinic KY(BH{sub 4}){sub 4} structural model observed by powder diffraction. - Highlights: • The system Li-A-Y-BH{sub 4} (A=K, Rb, Cs) contains nine compounds in total. • Y{sup 3+} forms octahedral frameworks and tetrahedral complex anions. • Bi- and trimetallic double-perovskites crystallize in most systems. • Various AY(BH{sub 4}){sub 4} crystallize with structure types analogous to metal oxides. • Double-perovskites decompose and form a novel borohydride-closo-borane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Planar Defect Layers Template a High-Pressure InBi Polymorph

The short- and long-range order of III–V materials under high pressure has long been the subject of debate, with advancements in structural characterization leading to significant revisions to the accepted structural models. Despite these revisions, previous high-pressure structural assignments in the In–Bi system include the site-disordered β-Sn structure type, a structure type demonstrated to be nonexistent in analogous III–V systems. While X-ray diffraction is consistent with site disordering in InBi at high pressure, cluster expansion calculations indicate that disordering requires temperatures above 3000 K. Here, we propose InBi as a model material for studying unique high-pressure planar defects due to its highly anisotropic stress-dependent properties and structure. Specifically, we identify two sets of planar defects that mimic the diffraction pattern of a site disordered β-Sn structure type and are compatible with the calculated disorder barrier. We derive these defects by symmetry relations over crystallographic transitions. Density functional theory calculations of the proposed defects suggest that these defects are stabilized by diminishing interlayer separations with pressure. Further, we find that one of the proposed defects closely resembles a bulk high-pressure phase of InBi, InBi-ϵ, and we assert that the proposed defects order upon heating, acting as a template for InBi-ϵ growth. The proposed defects and their electronic structure provide a basis for the trend of superconducting critical temperature with increasing pressure. These methods for identifying defects are generalizable to other materials with reports of site disorder at high pressure, prompting a broader search for related high-pressure defects.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The crystal structure of human protein α1M reveals a chromophore-binding site and two putative protein–protein interfaces

Highlights: •We determined the first structure of human α1M with heavy electron density of the chromophore. •We proposed a new structural model of the chromophore. •We first revealed that the two conserved surface regions of α1M are proposed as putative protein–protein interface sites. -- Abstract: Lipocalin α1-microglobulin (α1M) is a conserved glycoprotein present in plasma and in the interstitial fluids of all tissues. α1M is linked to a heterogeneous yellow–brown chromophore of unknown structure, and interacts with several target proteins, including α1-inhibitor-3, fibronectin, prothrombin and albumin. To date, there is little knowledge about the interaction sites between α1M and its partners. Here, we report the crystal structure of the human α1M. Due to the crystallization occurring in a low ionic strength solution, the unidentified chromophore with heavy electron density is observed at a hydrophobic inner tube of α1M. In addition, two conserved surface regions of α1M are proposed as putative protein–protein interface sites. Further study is needed to unravel the detailed information about the interaction between α1M and its partners.

36 MATERIALS SCIENCE↗
DOE OSTI2011

STAR CLUSTERS IN M31. V. INTERNAL DYNAMICAL TRENDS: SOME TROUBLESOME, SOME REASSURING

We present internal velocity dispersions and precise radial velocities for 200 globular clusters (GCs) in M31 that are derived using new high-resolution spectra from MMT/Hectochelle. Of these, 163 also have King model structural parameters that allow us to estimate their mass-to-light ratios. This is, by far, the largest such data set available for any galaxy, including the Milky Way. These data strongly confirm earlier suggestions that the optical and near-infrared mass-to-light ratios of M31 GCs decline with increasing metallicity. This behavior is the opposite of that predicted by stellar population models for a standard initial mass function. We show that this phenomenon does not appear to be caused by standard dynamical evolution. A shallower mass function for metal-rich GCs (with dN/dM{proportional_to}M{sup -0.8}-M{sup -1.3} below 1 M{sub sun}) can explain the bulk of extant observations. We also observe a consistent, monotonic correlation between mass-to-light ratio and cluster mass. This correlation, in contrast to the correlation with metallicity, is well explained by the accepted model of dynamical evolution of GCs through mass segregation and the preferential loss of low-mass stars, and these data are among the best available to constrain this process.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Dissection of the angle of single fluorophore attached to the nucleotide in corkscrewing microtubules

Direct dissection of the angles of single fluorophores under an optical microscope has been a challenging approach to study the dynamics of proteins in an aqueous solution. For angle quantifications of single substrates, however, there was only one report (Nishizaka et al., 2014) because of difficulties of construction of experimental systems with active proteins working at the single-molecule level. We here show precise estimation of orientation of single fluorescent nucleotides bound to single tubulins that comprise microtubule. When single-headed kinesins immobilized on a glass surface drive the sliding of microtubules, microtubules show corkscrewing with regular pitches (Yajima et al., 2005 & 2008). We found, by using a three-dimensional tracking microscope, that S8A mutant kinesin also showed precise corkscrewing with a 330-nm pitch, which is 13% longer than that of the wild type. The assay with the mutant was combined with a defocused imaging technique to visualize the rotational behavior of fluorescent nucleotide bound to corkscrewing microtubule. Notably, the defocused pattern of single TAMRA-GTP periodically changed, precisely correlating to its precession movement. The time course of the change in the fluorophore angle projected to the xy-plane enabled to estimate both the fluorophore orientation against microtubule axis and the precision of angle-determination of analyses system. The orientation showed main distribution with peaks at∼40°, 50° and 60°. To identify their molecular conformations, the rigorous docking simulations were performed using an atomic-level structure modeled by fitting x-ray crystal structures to the cryo-electron microscopy map. Among isomers, 2′-O-EDA-GDP labeled with 5- or 6-TAMRA were mainly specified as possible candidates as a substrate, which suggested the hydrolysis of TAMRA-GTP by tubulins. - Highlights: • The mutant of single-headed kinesin drives the corkscrewing of microtubules with a longer pitch. • Orientation of single fluorescent GTP on rotating microtubule was measured by defocused imaging. • The orientation showed the distribution with peaks at∼40°, 50° and 60° against microtubule axis. • Docking simulation reveals possible molecular conformations and state of nucleotide on tubulin.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Comparing projections of industrial energy demand and greenhouse gas emissions in long-term energy models

The industry sector consumes more energy and emits more greenhouse gas (GHG) emissions than any other end-use sector. Integrated assessment models (IAMs) and energy system models have been widely used to evaluate climate policy at a global level, and include a representation of industrial energy use. In this study, the projected industrial energy use and accompanying GHG emissions, as well as the model structure of multiple long-term energy models are compared. The models show varying degrees to which energy consumption is decoupled from GDP growth in the future. In all models, the sector remains mostly (>50%) reliant on fossil energy through 2100 in a reference scenario (i.e., absent emissions mitigation policies), though there is significant divergence in the projected ability to switch to alternative fuels to mitigate GHG emissions. Among the set analyzed here, the more technologically detailed models tend to have less capacity for switching from fossil fuels to electricity. This highlights the importance of understanding of economy-wide mitigation responses and costs as an area for future improvement. Analyzing industry subsector material and energy use details can improve the ability to interpret results, and provide insight in feasibility of how emissions reduction can be achieved.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Graph-based Compact Modeling (GCM) of CMOS transistors for efficient parameter extraction: A machine learning approach

Parameter extraction of compact transistor models is an expensive process, heavily relying on engineering knowledge and experience. To automate such a process, we propose a novel approach, Graph-based Compact Model (GCM), that integrates physical modeling and data-driven learning. GCM utilizes Graph Neural Networks (GNNs) to establish the model structure, while retaining the physicality in compact models. Here, we implement our GCM in Verilog-A to support circuit simulations. As demonstrated with an academic 7 nm FinFET PDK, the new approach automatically generates a GCM model within a minute, and achieves excellent accuracy and efficiency in SPICE.

42 ENGINEERING↗
DOE OSTI2020

Nickel-rich Nickel Manganese Cobalt (NMC622) Cathode Lithiation Mechanism and Extended Cycling Effects Using Operando X-ray Absorption Spectroscopy

Ni-rich NMC materials are a particularly promising class of Li-ion cathodes for various applications. LiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) offers a unique balance of thermal stability and energy density, thus attracting attention for electric vehicle implementation. However, upon extended cycling, capacity fade is prevalent due to structural degradation, which is a major drawback for layered oxide cathodes. Therefore, exploring the underlying phenomena that drive detrimental structural response can lead to future improvements. For the first time, operando X-ray absorption spectroscopy (XAS) was performed on NMC622 pouch cells at three different stages. An extensive description of the first cycle (de)lithiation mechanisms was achieved through X-ray absorption near-edge structure analyses and extended X-ray absorption fine structure modeling. Transition metal specific electrochemical participation and structural variation revealed that much of the delivered capacity and distortion is a result of Ni redox behavior, while the local structure of Co and Mn are impacted due to their interdependencies. Key mechanistic components were identified, as the local structural variation from redox processes and Ni 3+ Jahn–Teller distortion were decoupled. Further, operando XAS was used to investigate the structural response of NMC622 to extended cycling and was supported by X-ray diffraction, X-ray photoelectron spectroscopy, and electrochemical impedance spectroscopy analyses. In this work, reduced capacity was found in the cell after 100 cycles and is attributed to structural degradation and cathode–electrolyte interphase buildup from repeated Li (de)insertion processes, which limit the electrochemical reversibility of Ni and Co through increased polarization. These results expand the understanding of a Ni-rich NMC material under extended cycling, which is vital to the future design of electrode materials.

25 ENERGY STORAGE↗
DOE OSTI2013

Structure of Biodegradable Films at Aqueous Surfaces: X-ray Diffraction and Spectroscopy Studies of Polylactides and Tyrosine-Derived Polycarbonates

Three representative polymers of increasing modulus, poly(d,l-lactic acid), PDLLA, poly(desaminotyrosyl-tyrosine ethyl ester carbonate), PDTEC, and the same polymer with iodinated DTE segments, PI2DTEC, were characterized by surface-pressure versus area (Π–A) isotherms and surface sensitive X-ray diffraction techniques. Films of 10–100 Å thickness were prepared for these studies by spreading dilute polymer solutions at air–water interfaces. The general properties of the isotherms and the Flory exponents, determined from the isotherms, vary in accordance with the increasing modulus of PDLLA, PDTEC, PI2DTEC, respectively. The analysis of in situ X-ray reflectivity and grazing incidence X-ray diffraction (GIXD) measurements from films at aqueous surfaces provides a morphological picture that is consistent with the modulus of the polymers, and to a large extent, with their packing in their dry-bulk state. Large absorption of X-rays by iodine enabled X-ray spectroscopic studies under near-total-reflection conditions to determine the iodine distribution in the PI2DTEC film and complement the structural model derived from reflectivity and GIXD. These structural studies lay the foundation for future studies of polymer–protein interactions at aqueous interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A Test of the Tropical 200- to 300-hPa Warming Rate in Climate Models

Overall climate sensitivity to CO 2 doubling in a general circulation model results from a complex system of parameterizations in combination with the underlying model structure. We refer to this as the model’s “major hypothesis” and we assume it to be testable. We explain four criteria a valid test should meet: measurability, specificity, independence and uniqueness. We argue that temperature change in the tropical 200-300 hPa layer meets these criteria. Comparing modeled to observed trends over the past 60 years using a persistence-robust variance estimator shows that all models warm more rapidly than observations and in the majority of individual cases the discrepancy is statistically significant. We argue that this provides informative evidence against the major hypothesis in most current climate models.

54 ENVIRONMENTAL SCIENCES↗