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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Structure of the poxvirus decapping enzyme D9 reveals its mechanism of cap recognition and catalysis

Poxviruses encode decapping enzymes that remove the protective 5' cap from both host and viral mRNAs to commit transcripts for decay by the cellular exonuclease Xrn1. Decapping by these enzymes is critical for poxvirus pathogenicity by means of simultaneously suppressing host protein synthesis and limiting the accumulation of viral double-stranded RNA (dsRNA), a trigger for antiviral responses. Here we present a high-resolution structural view of the vaccinia virus decapping enzyme D9. This Nudix enzyme contains a domain organization different from other decapping enzymes in which a three-helix bundle is inserted into the catalytic Nudix domain. The 5' mRNA cap is positioned in a bipartite active site at the interface of the two domains. Specificity for the methylated guanosine cap is achieved by stacking between conserved aromatic residues in a manner similar to that observed in canonical cap-binding proteins VP39, eIF4E, and CBP20, and distinct from eukaryotic decapping enzyme Dcp2.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Adherens junctions are involved in polarized contractile ring formation in dividing epithelial cells of Xenopus laevis embryos

Highlights: • The actomyosin contractile ring formation is polarized in epithelial cells. • Activation of the contractile ring is polarized in epithelial cells. • Adherens junctions are involved in the kinetics of the contractile ring formation. • Adherens junctions and the contractile ring are linked from the onset of cytokinesis. • High temporal resolution microscopy of epithelial cells in the Xenopus embryos. Cells dividing in the plane of epithelial tissues proceed by polarized constriction of the actomyosin contractile ring, leading to asymmetric ingression of the plasma mem brane. Asymmetric cytokinesis results in the apical positioning of the actomyosin contractile ring and ultimately of the midbody. Studies have indicated that the contractile ring is associated with adherens junctions, whose role is to maintain epithelial tissue cohesion. However, it is yet unknown when the contractile ring becomes associated with adherens junctions in epithelial cells. Here, we examined contractile ring formation and activation in the epithelium of Xenopus embryos and explored the implication of adherens junctions in the contractile ring formation. We show that accumulation of proteins involved in contractile ring formation and activation is polarized, starting at apical cell-cell contacts at the presumptive division site and spreading within seconds towards the cell basal side. We also show that adherens junctions are involved in the kinetics of contractile ring formation. Our study reveals that the link between the adherens junctions and the contractile ring is established from the onset of cytokinesis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Structural and biochemical insights into NEIL2’s preference for abasic sites

Cellular DNA is subject to damage from a multitude of sources and repair or bypass of sites of damage utilize an array of context or cell cycle dependent systems. The recognition and removal of oxidatively damaged bases is the task of DNA glycosylases from the base excision repair pathway utilizing two structural families that excise base lesions in a wide range of DNA contexts including duplex, single-stranded and bubble structures arising during transcription. The mammalian NEIL2 glycosylase of the Fpg/Nei family excises lesions from each of these DNA contexts favoring the latter two with a preference for oxidized cytosine products and abasic sites. We have determined the first liganded crystal structure of mammalian NEIL2 in complex with an abasic site analog containing DNA duplex at 2.08 Å resolution. Comparison to the unliganded structure revealed a large interdomain conformational shift upon binding the DNA substrate accompanied by local conformational changes in the C-terminal domain zinc finger and N-terminal domain void-filling loop necessary to position the enzyme on the DNA. The detailed biochemical analysis of NEIL2 with an array of oxidized base lesions indicates a significant preference for its lyase activity likely to be paramount when interpreting the biological consequences of variants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Electrochemical Imaging of Interfaces in Energy Storage via Scanning Probe Methods: Techniques, Applications, and Prospects

Developing a deeper understanding of dynamic chemical, electronic, and morphological changes at interfaces is key to solving practical issues in electrochemical energy storage systems (EESSs). To unravel this complexity, an assortment of tools with distinct capabilities and spatiotemporal resolutions have been used to creatively visualize interfacial processes as they occur. This review highlights how electrochemical scanning probe techniques (ESPTs) such as electrochemical atomic force microscopy, scanning electrochemical microscopy, scanning ion conductance microscopy, and scanning electrochemical cell microscopy are uniquely positioned to address these challenges in EESSs. We describe the operating principles of ESPTs, focusing on the inspection of interfacial structure and chemical processes involved in Li-ion batteries and beyond. We discuss current examples, performance limitations, and complementary ESPTs. Finally, we discuss prospects for imaging improvements and deep learning for automation. We foresee that ESPTs will play an enabling role in advancing EESSs as we transition to renewable energies.

25 ENERGY STORAGE↗
DOE OSTI2022

Robust Atomic-Resolution Imaging of Lithium in Battery Materials by Center-of-Mass Scanning Transmission Electron Microscopy

The performance of energy storage materials is often governed by their structure at the atomic scale. Conventional electron microscopy can provide detailed information about materials at these length scales, but direct imaging of light elements such as lithium presents a challenge. While several recent techniques allow lithium columns to be distinguished, these typically either involve complex contrast mechanisms that make image interpretation difficult or require significant expertise to perform. In this work, we demonstrate how center-of-mass scanning transmission electron microscopy (CoM-STEM) provides an enhanced ability for simultaneous imaging of lithium and heavier element columns in lithium ion conductors. Through a combination of experiments and multislice electron scattering calculations, we show that CoM-STEM is straightforward to perform and produces directly interpretable contrast for thin samples, while being more robust to variations in experimental parameters than previously demonstrated techniques. As a result, CoM-STEM is positioned to become a reliable and facile method for directly probing all elements within energy storage materials at the atomic scale.

25 ENERGY STORAGE↗
DOE OSTI2021

Observations of Gravity Waves in the Middle Atmosphere of Mars

Gravity waves are ubiquitous throughout the atmosphere of Mars. Their propagation and dissipation influence the circulation and thermal structure of the middle and upper atmosphere. Yet there have been few studies of gravity wave characteristics in the middle atmosphere, a region that is critical for their propagation from generation in the lower atmosphere to dissipation and associated exchanges of momentum and energy in the upper atmosphere. There have been few studies because few atmospheric profiles span the middle atmosphere with the kilometer-scale or smaller vertical resolution that is Required to characterize gravity waves. Here we report the characterization of gravity waves in the middle atmosphere using 12 high-resolution atmospheric density profiles. Four of these were acquired from a ground-based stellar occultation from 1976 that yielded immersion and emersion profiles on opposite sides of the planet, and the remaining eight were measured during atmospheric entry by landers and rovers. Predominant wavelengths were 3–14 km, and amplitudes were generally 0.8%–2.5%. Where static stability is large and positive, gravity waves grow efficiently. In other instances, static stability is not large and positive over a wide altitude range, and gravity wave amplitudes do not behave as neatly. These observations of gravity waves in the middle atmosphere of Mars can be used to test gravity wave parameterizations in large-scale general circulation models and to investigate predictions for how gravity wave propagation and dissipation influence the circulation and thermal structure of the middle and upper atmosphere.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Refining internal bilayer structure of bicelles resolved by extended-q small angle X-ray scattering

The internal profile across the bilayer reveals important structural information regarding the crystallinity of acyl chains or the positions of encapsulated species. Here, we demonstrate that a simple five-layer-core-shell discoidal model can be employed tobest fit the extended-qsmall angle X-ray scattering (SAXS) data and resolvethe bilayer internal structure (with sub-nanometer resolution) of a nanoscale discoidal system comprised of a mixture of long-and short-chain lipids(known as “bicelles”). In contrast to the traditional core-shell discoidal model, the detailed structure in the hydrophobic core such as the methylene and methyl groups can be distinguished via this model. The refined model is validated by the SAXS data of bicelles whose electron scattering length density of the hydrophobic core is adjusted by the addition of a long-chain lipid with a fluorine-end group.The higher resolution of the bilayer internal structure can be employed to advance our understanding of the interaction and conformation of the membrane and associated molecules, such as membrane-associated proteins and locations of entrapped species in the lipid nanoparticles.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nanoscopic Imaging of Self-Propelled Ultrasmall Catalytic Nanomotors

Ultrasmall nanomotors (<100 nm) are highly desirable nanomachines for their size-specific advantages over their larger counterparts in applications spanning nanomedicine, directed assembly, active sensing, and environmental remediation. While there are extensive studies on motors larger than 100 nm, the design and understanding of ultrasmall nanomotors have been scant due to the lack of high-resolution imaging of their propelled motions with orientation and shape details resolved. Here, we report the imaging of the propelled motions of catalytically powered ultrasmall nanomotors─hundreds of them─at the nanometer resolution using liquid-phase transmission electron microscopy. These nanomotors are Pt nanoparticles of asymmetric shapes (“tadpoles” and “boomerangs”), which are colloidally synthesized and observed to be fueled by the catalyzed decomposition of NaBH4 in solution. Statistical analysis of the orientation and position trajectories of fueled and unfueled motors, coupled with finite element simulation, reveals that the shape asymmetry alone is sufficient to induce local chemical concentration gradient and self-diffusiophoresis to act against random Brownian motion. Our work elucidates the colloidal design and fundamental forces involved in the motions of ultrasmall nanomotors, which hold promise as active nanomachines to perform tasks in confined environments such as drug delivery and chemical sensing.

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

Resolving Low Cloud Feedbacks Globally With E3SM High‐Res MMF: Agreement With LES but Stronger Shortwave Effects

This study investigates low cloud feedback in a warmer climate using global simulations from the High-Resolution Multi-scale Modeling Framework (HR-MMF), which explicitly simulates small-scale eddies globally. Two 5-year simulations—one with present-day sea surface temperatures (SSTs) and a second with SSTs warmed uniformly by 4 K—reveal a positive global shortwave cloud radiative effect (SWCRE = 0.3 W/m 2 /K), comparable to estimates from CMIP models. As the climate warms, significant reductions in low cloud cover occur over stratocumulus regions. This study is the first attempt to compare HR-MMF results with predictions from idealized large-eddy simulations from the CGILS intercomparison. Despite different underlying assumptions, we find qualitative agreement in SWCRE and inversion height changes between HR-MMF and CGILS predictions. This suggests reasonable credibility for the CGILS framework in predicting cloud responses under the out-of-sample conditions found in HR-MMF. However, the HR-MMF exhibits stronger SWCRE changes than predicted by CGILS. We explore potential causes for this discrepancy, examining variations in cloud-controlling factors (CCFs) and cloud conditions. Our results show a fairly homogeneous SWCRE response, with little systematic variation tied to the variations in CCFs. This reveals a dominant role for SST forcing in modulating SWCRE.

boundary-layer clouds↗
DOE OSTI2022

Conceptual Design of a Scintillator-Based Fast-Ion Loss Detector for the Wendelstein 7-X Stellarator

Here, a conceptual design of a scintillator-based fast-ion loss detector (FILD) has been developed for the Wendelstein 7-X stellarator (W7-X). Simulations using the Monte Carlo codes ASCOT5 and BEAMS3D have been performed to calculate the expected flux of neutral beam injection (NBI)-generated fast hydrogen ions onto the conceptual detector probe head. These fast-ion loss fluxes have been calculated for several magnetic field configurations as well as probe insertion positions. At the maximum insertion position, both co-and counter-going losses with high incident pitch angles are observed; however, at retracted positions, only co-going fast ions reach the probe head. The FILDSIM code has been used to optimize the geometry of the detector entrance and collimating elements to achieve a wide velocity space coverage as well as a high velocity–space resolution. A synthetic FILD signal is calculated for the expected loss distribution via forward modeling using the instrument response function. The synthetic signal is found to largely retain the velocity space features of the loss distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Evaluating mesoscale model predictions of diurnal speedup events in the Altamont Pass Wind Resource Area of California

Mesoscale model predictions of wind, turbulence, and wind energy capacity factors are evaluated in the Altamont Pass Wind Resource Area of California (APWRA), where the diurnal regional sea breeze and associated terrain-driven speedup flows drive wind energy production during the summer months. Results from the Weather Research and Forecasting model version 4.4 using a novel three-dimensional planetary boundary layer (3D PBL) scheme, which treats both vertical and horizontal turbulent mixing, are compared to those using a well-established one-dimensional (1D) scheme that treats only vertical turbulent mixing. Each configuration is evaluated over a nearly 3-month-long period during the Hill Flow Study, and due to the recurring nature of the observed speedup flows, diurnal composite averaging is used to capture robust trends in model performance. Both model configurations showed similar overall skill. The general timing and direction of the speedup flows is captured, but their magnitude is overestimated within a typical wind turbine rotor layer. Both also fail to capture a persistent observed near-surface jet-like flow, likely due to the limited grid resolution that is typical of mesoscale models. However, the 3D PBL configuration shows several minor improvements over the 1D PBL configuration, including improved wind speed and turbulence kinetic energy profiles during the accelerating phase of the speedup events, as well as reduced positive wind speed bias at surface stations across the APWRA region. Using a mesoscale wind farm parameterization, modeled capacity factors are also compared to monthly data reported to the US Energy Information Administration (EIA) during the study period. Although the monthly trend in the data is captured, both model configurations overestimate capacity factors by roughly 7 %–11 %. Through model evaluation, this study provides confidence in the 3D PBL scheme for wind energy applications in complex terrain and provides guidance for future testing.

17 WIND ENERGY↗
DOE OSTI2022

Structural investigation of the temperature-stable relaxor dielectric Ba 0.8 Ca 0.2 TiO 3 -Bi(Mg 0.5 Ti 0.5 )O 3

Aberration corrected scanning transmission electron microscopy (STEM) and electron diffraction have been used to disclose local structure and nano-chemistry in a Ca modified BaTiO 3 -Bi(Mg 0.5 Ti 0.5 )O 3 relax or dielectric ceramic which exhibits high and near-invariant relative permittivity over a wide temperature range. High resolution, synchrotron X-ray diffraction indicated a globally cubic structure ($Pm$$\overline{3}$$m$), but direct atomic-scale imaging by STEM revealed local tetragonal distortions. Nanopolar clusters were identified from B-site atomic displacement vectors measured relative to oxygen ion positions along < 100 > and < 110 > zone axes of integrated differential phase contrast (iDPC) STEM images, highlighting cluster sizes of 2–5 nm. Chemical analysis by STEM-energy dispersive X-ray spectroscopy and full pattern refinements of X-ray powder diffraction data each implied high levels of Bi vacancies within the matrix. The possibility that these A-site vacancies modulate the nanopolar structure and promote flattening of the permittivity-temperature response in this class of dielectric is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Prescribed fire selects for a pyrophilous soil sub‐community in a northern California mixed conifer forest

Abstract Prescribed fire is a critical strategy for mitigating the effects of catastrophic wildfires. While the above‐ground response to fire has been well‐documented, fewer studies have addressed the effect of prescribed fire on soil microorganisms. To understand how soil microbial communities respond to prescribed fire, we sampled four plots at a high temporal resolution (two burned, two controls), for 17 months, in a mixed conifer forest in northern California, USA. Using amplicon sequencing, we found that prescribed fire significantly altered both fungal and bacterial community structure. We found that most differentially abundant fungal taxa had a positive fold‐change, while differentially abundant bacterial taxa generally had a negative fold‐change. We tested the null hypothesis that these communities assembled due to neutral processes (i.e., drift and/or dispersal), finding that >90% of taxa fit this neutral prediction. However, a dynamic sub‐community composed of burn‐associated indicator taxa that were positively differentially abundant was enriched for non‐neutral amplicon sequence variants, suggesting assembly via deterministic processes. In synthesizing these results, we identified 15 pyrophilous taxa with a significant and positive response to prescribed burns. Together, these results lay the foundation for building a process‐driven understanding of microbial community assembly in the context of the classical disturbance regime of fire.

Microbiology↗
DOE OSTI2022

Full 3D Kinetic Modeling and Quantification of Positive Streamer Evolution in an Azimuthally Swept Pin-to-Plane Wedge Geometry

Cathode-directed streamer evolution in near atmospheric air is modeled in 3D pin-to-plane geometries using a 3D kinetic Particle-In-Cell (PIC) code that simulates particle-particle collisions via the Direct Simulation Monte Carlo (DSMC) method. Due to the computational challenges associated with a complete 360° volumetric domain, a practical alternative was achieved using a wedge domain and a range of azimuthal angles was explored (5°, 15°, 30°, and 45°) to study possible effects on the streamer growth and propagation due to the finite wedge angle. A DC voltage of 6 kV is administered to a hemispherical anode of radius 100 μm, with a planar cathode held at ground potential, generating an over-volted state with an electric field of 4 MV/m across a 1500 μm gap. The domain is seeded with an initial ion and electron density of 10 18 m -3 at 1 eV temperature confined to a spherical region of radius 100 μm centered at the tip of the anode. The air chemistry model [1] includes standard Townsend breakdown mechanisms (electron-neutral elastic, excitation, ionization, attachment, and detachment collision chemistry and secondary electron emission) as well as streamer mechanisms (photoionization and ion-neutral collisions) via tracking excited state neutrals which can then either quench via collisions or spontaneously emit a photon based on specific Einstein-A coefficients [2, 3]. In this work, positive streamer dynamics are formally quantified for each wedge angle in terms of electron velocity and density as temporal functions of coordinates r, Φ, and z. Applying a random plasma seed for each simulation, particles of interest are tracked with near femtosecond temporal resolution out to 1.4 ns and spatially binned. This process is repeated six times and results are averaged. Prior 2D studies have shown that the reduced electric field, E/n, can significantly impact streamer evolution [4]. We extend the analysis to 3D wedge geometries, to limit computational costs, and examine the wedge angle’s effect on streamer branching, propagation, and velocity. Results indicate that the smallest wedge angle that produced an acceptably converged solution is 30°. The potential effects that a mesh, when under-resolved with respect to the Debye length, can impart on streamer dynamics and numerical heating were not investigated, and we explicitly state here that the smallest cell size was approximately 10 times the minimum λ D in the streamer channel at late times. This constraint on cell size was the result of computational limitations on total mesh count.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

BSEC VPRM 10m Hourly Biogenic Fluxes in Baltimore (2021)

Model outputs from the Vegetation Photosynthesis and Respiration Model (VPRM: version from Horne et al. in prep). Model remote sensing inputs come from Sential 2-derived EVI and LSWI. Model meteorological inputs for two-meter air temperature and shortwave incoming come from the BSEC WRF 2021 Control Run (Foust, W. 2023). Plant functional Types (PFTs) are spatially classified using the Chesapeake Bay Program 2018 land use land cover product. The final biogenic flux (µmol CO2 m^-2 s^-1) outputs of NEE, RESP, and GEE are a weighted average based on the portion of PFTs within the cell. Individual PFT outputs are saved inside PFT directories (e.g., Crops, Grass, etc.) inside the specific month directory. Model outputs are denoted as a negative flux into the land system (i.e., photosynthesis) and a positive flux as a net release into the overlying atmosphere. Respiration (RESP) fluxes are positive and combine heterotrophic (only soil) and autotrophic sources. Gross ecosystem exchange (GEE) is a negative flux driven by only photosynthetic activity from vegetation, and the Net ecosystem exchange (NEE) is the sum of the two (i.e., NEE=RESP+GEE). Data Characteristics Spatial Resolution: 10m Temporal Resolution: Hourly File Format: VPRM_ _BSEC. .tif (Hour is in UTC) For more information on the model results, please email Jason Horne (jph6488@psu.edu). References: Foust, W. (2023). BSEC WRF 2021 Control Run Output (v0.1.0) [Data set]. MSD-LIVE Data Repository. https://data.msdlive.org/records/m0e6m-vvq17

Baltimore↗
DOE OSTI2022

Search of strong lens systems in the Dark Energy Survey using convolutional neural networks

We present our search for strong lens, galaxy-scale systems in the first data release of the Dark Energy Survey (DES), based on a color-selected parent sample of 18 745 029 luminous red galaxies (LRGs). We used a convolutional neural network (CNN) to grade this LRG sample with values between 0 (non-lens) and 1 (lens). Our training set of mock lenses is data-driven, that is, it uses lensed sources taken from HST-COSMOS images and lensing galaxies from DES images of our LRG sample. A total of 76 582 cutouts were obtained with a score above 0.9, which were then visually inspected and classified into two catalogs. The first one contains 405 lens candidates, of which 90 present clear lensing features and counterparts, while the other 315 require more evidence, such as higher resolution imaging or spectra, to be conclusive. A total of 186 candidates are newly identified by our search, of which 16 are among the 90 most promising (best) candidates. The second catalog includes 539 ring galaxy candidates. This catalog will be a useful false positive sample for training future CNNs. For the 90 best lens candidates we carry out color-based deblending of the lens and source light without fitting any analytical profile to the data. This method is shown to be very efficient in the deblending, even for very compact objects and for objects with a complex morphology. Finally, from the 90 best lens candidates, we selected 52 systems with one single deflector to test an automated modeling pipeline that has the capacity to successfully model 79% of the sample within an acceptable computing runtime.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Computational optimal transport for molecular spectra: The fully discrete case

In this study, the use of computational optimal transport is investigated as a tool for comparing two molecular spectra. Unlike other techniques for comparing molecular spectra in a pattern-recognition framework, transport distances simultaneously encode information about line positions and intensities. In addition, it is shown that transport distances are a useful alternative to Euclidean distances as Euclidean distances are based on line-by-line comparisons, while transport distances reflect broader features of molecular spectra and adequately compare spectra with different resolutions. This paper includes a tutorial on the use of optimal transport and investigates several well-chosen examples to illustrate the utility of computational optimal transport for comparing molecular spectra.

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

Radsource Mr: Mixed Reality Planning Tool For Radioactive Recovery

The RadSource MR system leverages Meta Quest 3's advanced mixed reality capabilities to create a comprehensive spatial planning platform for end-of-life sealed radioactive source recovery operations. The application utilizes the Quest 3's high-resolution passthrough cameras and spatial mapping algorithms to generate accurate 3D environmental models. Core technical components include: (1) Real-time spatial measurement algorithms calculating distances, angles, slopes, and surface areas with sub-centimeter accuracy; (2) Virtual object placement system allowing users to position digital representations of recovery equipment (trailers, containment vessels, protective barriers) within the real environment; (3) Voice recording and annotation system for hands-free documentation in protective equipment; (4) 3D mesh capture and storage capabilities for post-operation analysis and regulatory documentation. (5) Procedure documentation is available for viewing in Mixed Reality, providing an innovative and convenient way to access the information during pre-visit and inspection activities. (6) Support for screen capture for the view for real world and virtual objects together to use it later for planning. The system integrates computer vision techniques for environmental understanding, spatial mathematics for precise measurements, and human-computer interaction principles optimized for hazardous environment operations. Data persistence allows teams to save and share planning sessions across multiple stakeholders while maintaining operational security requirements.

Khadka, Rajiv [Idaho National Laboratory (INL), Id↗