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DOE OSTI2023

Plastic recognition and electrogenic uniport translocation of 1 st -, 2 nd -, and 3 rd -row transition and post-transition metals by primary-active transmembrane P 1B-2 -type ATPase pumps

Transmembrane P 1B -type ATPase pumps catalyze the extrusion of transition metal ions across cellular lipid membranes to maintain essential cellular metal homeostasis and detoxify toxic metals. Zn(II)-pumps of the P 1B-2 -type subclass, in addition to Zn 2+ , select diverse metals (Pb 2+ , Cd 2+ and Hg 2+ ) at their transmembrane binding site and feature promiscuous metal-dependent ATP hydrolysis in the presence of these metals. Yet, a comprehensive understanding of the transport of these metals, their relative translocation rates, and transport mechanism remain elusive. We developed a platform for the characterization of primary-active Zn(II)-pumps in proteoliposomes to study metal selectivity, translocation events and transport mechanism in real-time, employing a “multi-probe” approach with fluorescent sensors responsive to diverse stimuli (metals, pH and membrane potential). Together with atomic-resolution investigation of cargo selection by X-ray absorption spectroscopy (XAS), we demonstrate that Zn(II)-pumps are electrogenic uniporters that preserve the transport mechanism with 1 st -, 2 nd - and 3 rd -row transition metal substrates. Promiscuous coordination plasticity, guarantees diverse, yet defined, cargo selectivity coupled to their translocation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Spectroscopic CCD surveys for quasars at large redshift. 3: The Palomar Transit Grism Survey catalog

This paper reports the initial results of the Palomar Transit Grism Survey (PTGS). The PTGS was designed to produce a sample of z greater than 2.7 quasars that were identified by well-defined selection criteria. The survey consists of six narrow (approximately equal to 8.5 min wide) strips of sky; the total effective area is 61.47 sq deg. Low-resolution slitless spectra, covering the wavelength range from 4400 to 7500 A, were obtained for approximately 600 000 objects. The wavelength- and flux-calibrated spectra were searched for emission lines with an automatic software algorithm. A total to 1655 emission features in the grism data satisfied our signal-to-noise ratio and equivalent width selection criteria; subsequent slit spectroscopy of the candidates confirmed the existence of 1052 lines (928 different objects). Six groups of emission lines were detected in the survey: Lyman alpha + N V, C IV, C III1, Mg II, H Beta + (O III), and H alpha + (S II). More than two-thirds of the candidates are low-redshift (z less than 0.45) emission-line galaxies; ninety objects are high-redshift quasars (z greater than 2.7) detected via their Lyman alpha + N V emission lines. The survey contains three previously unknown quasars brighter than 17th magnitude; all three have redshifts of approximately equal to 1.3. In this paper we present the observational properties of the survey, the algorithms used to select the emission-line candidates, and the catalog of emission-line objects.

Schneider, Donald P.↗

DOE OSTI2025

Role of Ribosomal Protein bS1 in Orthogonal mRNA Start Codon Selection

In many bacteria, the location of the mRNA start codon is determined by a short ribosome binding site sequence that base pairs with the 3'-end of 16S rRNA (rRNA) in the 30S subunit. Many groups have changed these short sequences, termed the Shine-Dalgarno (SD) sequence in the mRNA and the anti-Shine-Dalgarno (ASD) sequence in 16S rRNA, to create "orthogonal" ribosomes to enable the synthesis of orthogonal polymers in the presence of the endogenous translation machinery. However, orthogonal ribosomes are prone to SD-independent translation. Ribosomal protein bS1, which binds to the 30S ribosomal subunit, is thought to promote translation initiation by shuttling the mRNA to the ribosome. Thus, a better understanding of how the SD and bS1 contribute to start codon selection could help efforts to improve the orthogonality of ribosomes. Here, we engineered the Escherichia coli ribosome to prevent binding of bS1 to the 30S subunit and separate the activity of bS1 binding to the ribosome from the role of the mRNA SD sequence in start codon selection. We find that ribosomes lacking bS1 are slightly less active than wild-type ribosomes in vitro. Furthermore, orthogonal 30S subunits lacking bS1 do not have an improved orthogonality. Our findings suggest that mRNA features outside the SD sequence and independent of binding of bS1 to the ribosome likely contribute to start codon selection and the lack of orthogonality of present orthogonal ribosomes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Neutral to charged kaon yield fluctuations in Pb – Pb collisions at $\sqrt{s_{NN}}$ = 2.76 TeV

We present the first measurement of event-by-event fluctuations in the kaon sector in Pb – Pb collisions at $\sqrt{s_{NN}}$ = 2.76 TeV with the ALICE detector at the LHC. The robust fluctuation correlator νdyn is used to evaluate the magnitude of fluctuations of the relative yields of neutral and charged kaons, as well as the relative yields of charged kaons, as a function of collision centrality and selected kinematic ranges. While the correlator $ν_{dyn}[K^+, K^–]$ exhibits a scaling approximately in inverse proportion of the charged particle multiplicity, $ν_{dyn}[K^0_S, K^±]$ features a significant deviation from such scaling. Within uncertainties, the value of $ν_{dyn}[K^0_S, K^±]$ is independent of the selected transverse momentum interval, while it exhibits a pseudorapidity dependence. The results are compared with HIJING, AMPT and EPOS–LHC predictions, and are further discussed in the context of the possible production of disoriented chiral condensates in central Pb – Pb collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1981

Remote mineralogical analysis using a high-resolution airborne spectroradiometer - Preliminary results of the Mark II system

The 1500-2500-nm region is of particular interest for remote mineralogical analysis since hydroxyl-bearing minerals, such as clays, alunite, muscovite, and pyrophyllite, which are associated with hydrothermally altered rocks, have diagnostic absorption features in this region. The development and successful flight testing of the Mark II instrument are seen as making possible the acquisition of the necessary high-spectral-resolution data for evaluating this approach to the remote sensing of geological features. Preliminary results of an analysis of data gathered in October 1980 using the Mark II system for selected test sites in Nevada are presented. Even though field and laboratory analyses of the data are only in the initial stages, the results are seen as indicating that this system can be used to detect the most diagnostic spectral features of several economically important minerals.

Collins, W.↗

NASA NTRS2014

STK Integrated Message Production List Editor (SIMPLE) for CEO Operations

Late in fiscal year 2011, the Crew Earth Observations (CEO) team was tasked to upgrade and replace its mission planning and mission operations software systems, which were developed in the Space Shuttle era of the 1980s and 1990s. The impetuses for this change were the planned transition of all workstations to the Windows 7 64-bit operating system and the desire for more efficient and effective use of Satellite Tool Kit (STK) software required for reliable International Space Station (ISS) Earth location tracking. An additional requirement of this new system was the use of the same SQL database of CEO science sites from the SMMS, which was also being developed. STK Integrated Message Production List Editor (SIMPLE) is the essential, all-in-one tool now used by CEO staff to perform daily ISS mission planning to meet its requirement to acquire astronaut photography of specific sites on Earth. The sites are part of a managed, long-term database that has been defined and developed for scientific, educational, and public interest. SIMPLE's end product is a set of basic time and location data computed for an operator-selected set of targets that the ISS crew will be asked to photograph (photography is typically planned 12 to 36 hours out). The CEO operator uses SIMPLE to (a) specify a payload operations planning period; (b) acquire and validate the best available ephemeris data (vectors) for the ISS during the planning period; (c) ingest and display mission-specific site information from the CEO database; (d) identify and display potential current dynamic event targets as map features; (e) compute and display time and location information for each target; (f) screen and select targets based on known crew availability constraints, obliquity constraints, and real-time evaluated constraints to target visibility due to illumination (sun elevation) and atmospheric conditions (weather); and finally (g) incorporate basic, computed time and location information for each selected target into the daily CEO Target List product (message) for submission to ISS payload planning and integration teams for their review and approval prior to uplink. SIMPLE requires and uses the following resources: an ISS mission planning period Greenwich Mean Time start date/time and end date/time), the best available ISS mission ephemeris data (vectors) for that planning period, the STK software package configured for the ISS, and an ISS mission-specific subset of the CEO sites database. The primary advantages realized by the development and implementation of SIMPLE into the CEO payload operations support activity are a smooth transition to the Windows 7 operating system upon scheduled workstation refresh; streamlining of the input and verification of the current ISS ephemeris (vector data); seamless incorporation of selected contents of the SQL database of science sites; the ability to tag and display potential dynamic event opportunities on orbit track maps; simplification of the display and selection of encountered sites based on crew availability, illumination, obliquity, and weather constraints; the incorporation of high-quality mapping of the Earth with various satellite-based datasets for use in describing targets; and the ability to encapsulate and export the essential selected target elements in XML format for use by onboard Earth-location systems, such as Worldmap. SIMPLE is a carefully designed and crafted in-house software package that includes detailed help files for the user and meticulous internal documentation for future modifications. It was delivered in February 2012 for test and evaluation. Following acceptance, it was implemented for CEO mission operations support in May 2012.

Trenchard, Mike↗

NASA NTRS2001

A dissociation between attention and selection

It is widely assumed that the allocatian of spatial attention results in the "selection" of attended objects or regions of space. That is, once a stimulus is attended, all its feature dimensions are processed irrespective of their relevance to behavioral goals. This assumption is based in part on experiments showing significant interference for attended stimuli when the response to an irrelevant dimension conflicts with the response to the relevant dimension (e.g., the Stroop effect). Here we show that such interference is not due to attending per se. In two spatial cuing experiments, we found that it was possible to restrict processing of attended stimuli to task-relevant dimensions. This new evidence supports two novel conclusions: (a) Selection involves more than the focusing of attention per se: and (b) task expectations play a key role in detertnining the depth of processing of the elementary feature dimensions of attended stimuli.

Attention↗

DOE OSTI2022

Genome-wide functional screens enable the prediction of high activity CRISPR-Cas9 and -Cas12a guides in Yarrowia lipolytica

Abstract Genome-wide functional genetic screens have been successful in discovering genotype-phenotype relationships and in engineering new phenotypes. While broadly applied in mammalian cell lines and in E. coli , use in non-conventional microorganisms has been limited, in part, due to the inability to accurately design high activity CRISPR guides in such species. Here, we develop an experimental-computational approach to sgRNA design that is specific to an organism of choice, in this case the oleaginous yeast Yarrowia lipolytica . A negative selection screen in the absence of non-homologous end-joining, the dominant DNA repair mechanism, was used to generate single guide RNA (sgRNA) activity profiles for both SpCas9 and LbCas12a. This genome-wide data served as input to a deep learning algorithm, DeepGuide, that is able to accurately predict guide activity. DeepGuide uses unsupervised learning to obtain a compressed representation of the genome, followed by supervised learning to map sgRNA sequence, genomic context, and epigenetic features with guide activity. Experimental validation, both genome-wide and with a subset of selected genes, confirms DeepGuide’s ability to accurately predict high activity sgRNAs. DeepGuide provides an organism specific predictor of CRISPR guide activity that with retraining could be applied to other fungal species, prokaryotes, and other non-conventional organisms.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2016

Simulations & Measurements of Airframe Noise: A BANC Workshops Perspective

Airframe noise corresponds to the acoustic radiation due to turbulent flow in the vicinity of airframe components such as high-lift devices and landing gears. Since 2010, the American Institute of Aeronautics and Astronautics has organized an ongoing series of workshops devoted to Benchmark Problems for Airframe Noise Computations (BANC). The BANC workshops are aimed at enabling a systematic progress in the understanding and high-fidelity predictions of airframe noise via collaborative investigations that integrate computational fluid dynamics, computational aeroacoustics, and in depth measurements targeting a selected set of canonical yet realistic configurations that advance the current state-of-the-art in multiple respects. Unique features of the BANC Workshops include: intrinsically multi-disciplinary focus involving both fluid dynamics and aeroacoustics, holistic rather than predictive emphasis, concurrent, long term evolution of experiments and simulations with a powerful interplay between the two, and strongly integrative nature by virtue of multi-team, multi-facility, multiple-entry measurements. This paper illustrates these features in the context of the BANC problem categories and outlines some of the challenges involved and how they were addressed. A brief summary of the BANC effort, including its technical objectives, strategy, and selective outcomes thus far is also included.

Choudhari, Meelan↗

DOE OSTI2026

Enhancing Value-Added CO Production from CO 2 Hydrogenation by Tailoring the Ru-CeO 2 Interface on MgO

Catalytic CO 2 hydrogenation presents a promising route for converting CO 2 into valuable products, contributing to the mitigation of net CO 2 emissions. Supported Ru catalysts have recently gained considerable attention due to their tunability for 100% CO selectivity via the reverse water-gas shift pathway, effectively suppressing the competing methanation route. However, despite achieving full CO selectivity, the overall CO yield remains limited by low CO 2 conversion, necessitating further improvement. In this work, CeO 2 was introduced to modify a Ru/MgO single-atom catalyst for CO 2 hydrogenation. The resulting Ru-CeO 2 /MgO catalyst, featuring abundant Ru-CeO 2 interfacial sites, exhibited a favorable balance of CO 2 conversion and CO selectivity, delivering the highest CO yield (32.5% at 500 °C), which is 9.0 and 1.8 times higher than that on Ru/MgO (3.6%) and Ru/CeO 2 (18.4%), respectively. Although the CO selectivity was slightly compromised due to enhanced CO binding at Ru-CeO 2 interfacial sites, H 2 was more efficiently activated at these interfaces and readily reacted with CO 2 adsorbed on CeO 2 -MgO surfaces, thereby boosting the CO 2 hydrogenation activity and CO yield. This study underscores the critical role of Ru-metal oxide interface engineering in improving CO yield and advancing the rational design of highly efficient Ru catalysts for CO production from CO 2 hydrogenation.

36 MATERIALS SCIENCE↗

NASA NTRS1999

Observational Tests of the Mars Ocean Hypothesis: Selected MOC and MOLA Results

We have begun a detailed analysis of the evidence for and topography of features identified as potential shorelines that have been im-aged by the Mars Orbiter Camera (MOC) during the Aerobraking Hiatus and Science Phasing Orbit periods of the Mars Global Surveyor (MGS) mission. MOC images, comparable in resolution to high-altitude terrestrial aerial photographs, are particularly well suited to address the morphological expressions of these features at scales comparable to known shore morphologies on Earth. Particularly useful are examples of detailed relationships between potential shore features, such as erosional (and depositional) terraces have been cut into "familiar" pre-existing structures and topography in a fashion that points to a shoreline interpretation as the most likely mechanism for their formation. Additional information is contained in the original extended abstract.

Parker, T. J.↗

DOE OSTI2026

Tunable Multisite Proton-Coupled Electron Transfer Mediators: Distinct Pathways for Substrate Reduction Versus Competing Hydrogen Evolution

Proton-coupled electron transfer (PCET) reagents have emerged as powerful tools for transferring net H atoms to organic substrates from relatively weak X–H bonds. One advantage of employing PCET reagents is the tunability of the X–H bond strength by independently varying their redox potential and/or p K a for selective substrate reductions; however, the rational development of modular catalytic PCET reagents based on these features remains underdeveloped. In this work, we address important mechanistic questions relevant to a dimethylaniline-appended cobaltocene PCET mediator that our lab has previously introduced. Specifically, we examine where protonation occurs within the reactive Co(II, NH) + intermediate of a Brønsted-base modified cobaltocene mediator, whether substrate reduction and hydrogen evolution reaction (HER) proceed by a common or bifurcated mechanistic pathway, and how the redox, acid–base, and structural properties of PCET mediators can dictate their reactivity and selectivity. We show that substrate compatibility can be tuned and, via a model study with N -aryl imine substrates, provide data pointing to a multisite PCET (MS-PCET) pathway. Moreover, we rigorously characterize the site of protonation in the reactive reduced, protonated form of the mediator, and through kinetic analysis establish that the pathway for undesired competing HER is fundamentally different and involves Cp-ring protonation. Our findings point to a high degree of flexibility in the design of reductive PCET mediators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

A homogeneous sample of binary galaxies: Basic observational properties

A survey of optical characteristics for 585 binary systems, satisfying a condition of apparent isolation on the sky, is presented. Influences of various selection effects distorting the average parameters of the sample are noted. The pair components display mutual similarity over all the global properties: luminosity, diameter, morphological type, mass-to-luminosity ratio, angular momentum etc., which is not due only to selection effects. The observed correlations must be caused by common origin of pair members. Some features (nuclear activity, color index) could acquire similarity during synchronous evolution of double galaxies. Despite the observed isolation, the sample of double systems is seriously contaminated by accidental pairs, and also by members of groups and clusters. After removing false pairs estimates of orbital mass-to-luminosity ratio range from 0 to 30 f(solar), with the mean value (7.8 plus or minus 0.7) f(solar). Binary galaxies possess nearly circular orbits with a typical eccentrity e = 0.25, probably resulting from evolutionary selection driven by component mergers under dynamical friction. The double-galaxy population with space abundance 0.12 plus or minus 0.02 and characteristic merger timescale 0.2 H(exp -1) may significantly influence the rate of dynamical evolution of galaxies.

Karachentsev, I. D.↗

DOE OSTI2024

Boundary-Aware Adversarial Learning Domain Adaption and Active Learning for Cross-Sensor Building Extraction

The use of convolutional neural networks (CNNs) for building extraction from remote sensing images has been widely studied and many public datasets have been made available for accelerating development of these CNN models. Yet adapting pretrained models at scale in real-world scenarios remains a challenging task. The main barrier is that certain new labels are still needed to compensate for domain shifting between the labeled data and new images that potentially cover new geographic locations or that are from a different sensor. In this article, we propose to add informatively labeled samples from a new image pool under the paradigm of active learning. To select the most useful samples based on model uncertainty, we first tackle the problem of uncalibrated uncertainty estimation due to distribution shifting by adapting feature extractors with boundary-based adversarial learning. Calibrated uncertainty is used as the query criterion in the active learning process, where the most uncertain samples are selected for annotation and included for model retraining. The proposed workflow was tested with three data pairs in which each workflow represents a scenario often encountered in real-world applications, including adapting pretrained models to new images collected with different sensors or to new geographic areas where appearances and types of buildings are very different. Compared to several baselines, including random sampling, temperature scaling (a well-known uncertainty calibration technique), different query strategies, and active domain adaptation methods, the proposed workflow shows that strategically querying a smaller set of samples for labeling achieves comparable or better building extraction performance. The proposed method reduces the number of labeled samples required to achieve sufficient model accuracy, thus significantly reducing hundreds of person-hours for labeled data creation. In addition, we include a few considerations when deploying this workflow in a GPU cluster that can be easily adapted to achieve operational building extraction model retraining.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Reconstruction and Selection of Neutrino Interactions in MicroBooNE using Deep Convolutional Neural Networks

In this document, we describe a new reconstruction workflow developed for the MicroBooNE experiment. It features the use of Deep Convolutional Neural Networks trained to recognize key structures within the data sufficient for the 3D reconstruction of neutrino interactions within the detector. As a test of the reconstruction utility, the products of the reconstruction workflow are used to select inclusive charged-current (CC) $\nu_e$ and $\nu_\mu$ interactions in both simulated and real MicroBooNE data. In simulation, our $\nu_e$ and $\nu_\mu$ selections achieve an efficiency of 57% and 68\%, respectively, with a purity of 91% and 96%, respectively. We find that these selections are competitive with the inclusive selections used for the most recent MicroBooNE LEE searches. In particular, the CC-$\nu_e$ inclusive selection efficiency improves by over 20% while also improving sample purity. As a first step in quantifying potential bias, the data and Monte Carlo expectati ons are compared for both selections using the MicroBooNE open data. Within statistical and systematic uncertainties, both the electron and muon CC-inclusive event samples agree. A comparison of the real data events chosen by our work and another reconstruction framework shows that the two analyses each identify a sizeable fraction of events the other does not. This suggests that future analyses integrating the strengths of each could lead to combined gains. This work demonstrates, for the first time on real LArTPC data, state-of-the-art neutrino interaction reconstruction centered around deep learning algorithms.

43 PARTICLE ACCELERATORS↗

NASA NTRS2008

Development and Optical Testing of the Camera, Hand Lens, and Microscope Probe with Scannable Laser Spectroscopy (CHAMP-SLS)

Conducting high resolution field microscopy with coupled laser spectroscopy that can be used to selectively analyze the surface chemistry of individual pixels in a scene is an enabling capability for next generation robotic and manned spaceflight missions, civil, and military applications. In the laboratory, we use a range of imaging and surface preparation tools that provide us with in-focus images, context imaging for identifying features that we want to investigate at high magnification, and surface-optical coupling that allows us to apply optical spectroscopic analysis techniques for analyzing surface chemistry particularly at high magnifications. The camera, hand lens, and microscope probe with scannable laser spectroscopy (CHAMP-SLS) is an imaging/spectroscopy instrument capable of imaging continuously from infinity down to high resolution microscopy (resolution of approx. 1 micron/pixel in a final camera format), the closer CHAMP-SLS is placed to a feature, the higher the resultant magnification. At hand lens to microscopic magnifications, the imaged scene can be selectively interrogated with point spectroscopic techniques such as Raman spectroscopy, microscopic Laser Induced Breakdown Spectroscopy (micro-LIBS), laser ablation mass-spectrometry, Fluorescence spectroscopy, and/or Reflectance spectroscopy. This paper summarizes the optical design, development, and testing of the CHAMP-SLS optics.

Fluorescence↗

DOE OSTI2025

Feature Based Qualification of 17-4PH Stainless Steel to Evaluate Location-Specific Variability in Wire Arc Additive Manufacturing

Qualifying large-scale metal additive manufacturing (M-AM) technologies such as wire arc additive manufacturing (WAAM) can be challenging. This is especially significant in precipitation hardened martensitic stainless steels like SS 17-4PH, where thermal histories induce location-specific microstructural variability and property anisotropy. The Department of Defense (DOD) and the United States Army Combat Capabilities Development Command Ground Vehicle Systems Center (GVSC) Ground Vehicle Materials Engineering (GVME) aim to build robust and qualified large-scale M-AM workflows that could reduce the time and cost through quick and informed evaluation, testing, and development of feedstock, processes, and parts. The report presents the findings from the collaborative efforts between Oak Ridge National Laboratory (ORNL) and the U.S. Army GVSC GVME. The aim of this project was to develop a geometric feature-based qualification framework for WAAM of SS 17-4PH components. This report outlines selection methodology of representative build geometries, optimization of WAAM process parameters, in-situ monitoring, microstructure-property evaluation, thermal simulations, as well as data visualization techniques incorporated in this project. The results from this project demonstrate a clear understanding of thermal history dependent phase evolution and consequent location-specific property variations in WAAM of SS 17-4PH. These results in conjunction with the data-driven methodologies used in this project are expected to reduce qualification timelines, improve predictability, and accelerate the development of reliable feature-based qualification strategies for part production via large-scale M-AM technologies.

36 MATERIALS SCIENCE↗

NASA NTRS1986

MMIC antenna technology development in the 30/20 gigahertz band

This paper presents a progress summary of NASA's efforts in developing 20 and 30 GHz GaAs MMIC devices and an advanced satellite communications antenna system using these devices. In the interest of preserving resources such as frequency spectrum and orbital space the antenna system is being developed with multiple fixed spot beams and multiple scanning spot beams. NASA set high goals for the MMIC development to pushc GaAs technology. These goals and the main features of the MMIC devices are discussed. Some packaging and characterization considerations are also discussed. The 20 GHz transmit antenna and 30 GHz receive antenna are being developed separately. The approach selected is to perform contractual configuration studies, purchase a 20-GHz experimental antenna system (EAS) and perform in-house evaluation. The features and key specifications of the EAS are discussed. Additional supporting technologies such as effects of coupling on modest sized arrays, MMIC matching techniques, in-house analytical capability, wideband and dual frequency microstrip patch array development, and MMIC packaging techniques are described. Some plans for future are also discussed.

Smetana, J.↗