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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 505 records · Page 28
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 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 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 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↗
DOE OSTI2024

Structural phase diagram for Sm-substituted BiFeO 3 multiferroics

The structural evolution of Sm substituted BiFe⁢O 3 is studied by total x-ray scattering and structure modeling. It is shown that the crystal structure changes from polar to antipolar and then to nonpolar when the Sm to Bi ratio in the material approaches 20% and 40%, respectively, with no intermixing between the structure types. The evolution is driven by lattice strain induced by the difference in the size of Sm and Bi atoms, leading to changes in the pattern of octahedral tilts and Bi off-centering, which, in turn, induce changes in the multiferroic properties. Furthermore, the substitution ratio at which the different structure types emerge appears to be tied up with the average radius of the atomic species occupying the Bi sites in the perovskite lattice and volume occupied by a formula unit, rendering both quantities useful predictor variables for guiding computational searches for substituted BiFe⁢O 3 multiferroics with improved functional properties.

Ferroelectricity↗
DOE OSTI2023

Bayesian Spatial Models for Projecting Corn Yields

Climate change is predicted to impact corn yields. Previous studies analyzing these impacts differ in data and modeling approaches and, consequently, corn yield projections. We analyze the impacts of climate change on corn yields using two statistical models with different approaches for dealing with county-level effects. The first model, which is novel to modeling corn yields, uses a computationally efficient spatial basis function approach. We use a Bayesian framework to incorporate both parametric and climate model structural uncertainty. We find that the statistical models have similar predictive abilities, but the spatial basis function model is faster and hence potentially a useful tool for crop yield projections. We also explore how different gridded temperature datasets affect the statistical model fit and performance. Compared to the dataset with only weather station data, we find that the dataset composed of satellite and weather station data results in a model with a magnified relationship between temperature and corn yields. For all statistical models, we observe a relationship between temperature and corn yields that is broadly similar to previous studies. We use downscaled and bias-corrected CMIP5 climate model projections to obtain detrended corn yield projections for 2020–2049 and 2069–2098. In both periods, we project a decrease in the mean corn yield production, reinforcing the findings of other studies. However, the magnitude of the decrease and the associated uncertainties we obtain differ from previous studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

The Fuzziness of Giant Planets’ Cores

Giant planets are thought to have cores in their deep interiors, and the division into a heavy-element core and hydrogen–helium envelope is applied in both formation and structure models. We show that the primordial internal structure depends on the planetary growth rate, in particular, the ratio of heavy elements accretion to gas accretion. For a wide range of likely conditions, this ratio is in one-to-one correspondence with the resulting post-accretion profile of heavy elements within the planet. This flux ratio depends sensitively on the assumed solid-surface density in the surrounding nebula. We suggest that giant planets’ cores might not be distinct from the envelope and includes some hydrogen and helium, and the deep interior can have a gradual heavy-element structure. Accordingly, Jupiter’s core may not be well defined. Accurate measurements of Jupiter’s gravitational field by Juno could put constraints on Jupiter’s core mass. However, as we suggest here, the definition of Jupiter’s core is complex, and the core’s physical properties (mass, density) depend on the actual definition of the core and on the planet’s growth history.

79 ASTRONOMY AND ASTROPHYSICS↗