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DOE OSTI2020

Identification of a Novel Cobamide Remodeling Enzyme in the Beneficial Human Gut Bacterium Akkermansia muciniphila

The beneficial human gut bacterium Akkermansia muciniphila provides metabolites to other members of the gut microbiota by breaking down host mucin, but most of its other metabolic functions have not been investigated. A. muciniphila strain Muc T is known to use cobamides, the vitamin B 12 family of cofactors with structural diversity in the lower ligand. However, A. muciniphila Muc T is unable to synthesize cobamides de novo, and the specific forms that can be used by A. muciniphila have not been examined. We found that the levels of growth of A. muciniphila Muc T were nearly identical with each of seven cobamides tested, in contrast to nearly all bacteria that had been studied previously. Unexpectedly, this promiscuity is due to cobamide remodeling—the removal and replacement of the lower ligand—despite the absence of the canonical remodeling enzyme CbiZ in A. muciniphila. We identified a novel enzyme, CbiR, that is capable of initiating the remodeling process by hydrolyzing the phosphoribosyl bond in the nucleotide loop of cobamides. CbiR does not share similarity with other cobamide remodeling enzymes or B12-binding domains and is instead a member of the apurinic/apyrimidinic (AP) endonuclease 2 enzyme superfamily. We speculate that CbiR enables bacteria to repurpose cobamides that they cannot otherwise use in order to grow under cobamide-requiring conditions; this function was confirmed by heterologous expression of cbiR in Escherichia coli. Homologs of CbiR are found in over 200 microbial taxa across 22 phyla, suggesting that many bacteria may use CbiR to gain access to the diverse cobamides present in their environment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Opacities of singly and doubly ionized neodymium and uranium for kilonova emission modeling

ABSTRACT Even though the electromagnetic counterpart AT2017gfo to the binary neutron star merger GW170817 is powered by the radioactive decay of r-process nuclei, only few tentative identifications of light r-process elements have been made so far. One of the major limitations for the identification of heavy nuclei is incomplete or missing atomic data. While substantial progress has been made on lanthanide atomic data over the last few years, for actinides there has been less emphasis, with the first complete set of opacity data only recently published. We perform atomic structure calculations of neodymium (Z = 60) as well as the corresponding actinide uranium (Z = 92). Using two different codes [flexible atomic code (fac) and hartree–fock-relativistic (hfr)] for the calculation of the atomic data, we investigate the accuracy of the calculated data (energy levels and electric dipole transitions) and their effect on kilonova opacities. For the fac calculations, we optimize the local central potential and the number of included configurations and use a dedicated calibration technique to improve the agreement between theoretical and available experimental atomic energy levels (AELs). For ions with vast amounts of experimental data available, the presented opacities agree quite well with previous estimations. On the other hand, the optimization and calibration method cannot be used for ions with only few available AELs. For these cases, where no experimental nor benchmarked calculations are available, a large spread in the opacities estimated from the atomic data obtained with the various atomic structure codes is observed. We find that the opacity of uranium is almost double the neodymium opacity.

Flörs, A. (ORCID:0000000320242819)↗

DOE OSTI2023

A Functional Reference Architecture and Assessment Thereof for the National Ignition Facility Industrial Controls Systems

The Industrial Control System (ICS) at the National Ignition Facility (NIF) has an effective, well-established architecture based off a conventional cyclical software paradigm focused on maintainability and the identification of issues. This architecture exhibits scalability in ensuring expansions of the system conform to the existing architecture, modularity enough to allow relatively easy integrations of such expansions and works as a successful tool to introduce control system engineers new to the NIF ICS to the structure of the system at each layer. This architecture, like most software architectures, is object-oriented, lending itself to ease of understanding by control systems engineers and software engineers familiar with an object-oriented perspective. There are occasions, however, where engineers of other disciplines require insight into the functionality and structure of the ICS for the purposes of understanding fundamentally how their own system is or will be governed by the ICS, without the need for the details of operation of the ICS or the object-oriented view. For this reason, a functional architecture of the ICS could be a potent tool for communicating this insight. Even more powerful, a generalization of this proposed functional ICS architecture in the form of a National Ignition Facility and Photon Science (NIF & PS) Industrial Controls Reference Architecture could communicate this insight not just to systems governed by the ICS in the NIF proper, but across entirety of the NIF & PS Principal Associate Directorate (PAD), anywhere an instance of the ICS architecture is present, such as the approximately 40 “small labs” distributed across the directorate. Such a tool will provide an alternative means of understanding the implementation of these control systems, conducive to a larger variety of engineering and scientific disciplines.

42 ENGINEERING↗

NASA NTRS1992

The Acraman impact and its widespread ejecta, South Australia

Discovery of a widespread horizon of shock-deformed volcaniclastic ejecta preserved in Late Proterozoic (approx. 600 Ma) shales in South Australia and its probable link to the Acraman impact structure in the Middle Proterozoic Gawler Range. Volcanics provide a rare opportunity to study the effects of a major terrestrial impact, including the sedimentology and distribution of an ejecta blanket and its precious-metal signature. The ejecta horizon occurs in the Bunyeroo Formation at many localities within the Adelaide Geosyncline, including the Wearing Hills, which are approx. 350 km northeast of the Acraman impact site. Following a search at the same stratigraphic level in other basins in South Australia, the ejecta has been located within the Lower Rodda beds of the Officer Basin, extending the limits of the ejecta to approx. 470 km northwest of the Acraman impact structure. The ejecta is therefore widely dispersed, and provides an important chronostratigraphic marker enabling precise correlation of Late Proterozoic sequences in southern Australia. In summary, the Bunyeroo ejecta is unique as the only known example of a widely dispersed, coarse-grained ejecta blanket that is, moreover, strongly linked to a known major impact structure. The marked Ir-PGE anomalies in the ejecta horizon provide support for the hypothesis that meteorite impact events can produce Ir anomalies interrestrial sediments. The findings also indicate that Ir can be mobilized and concentrated in sediments by low-temperature diagenetic processes. The identification of ejecta horizons in sedimentary rocks therefore should be based on the coincidence of shock-metamorphic features in the detritus and clear Ir anomalies.

Gostin, V. A.↗

NASA NTRS1993

Cognitive engineering models in space systems

NASA space systems, including mission operations on the ground and in space, are complex, dynamic, predominantly automated systems in which the human operator is a supervisory controller. Models of cognitive functions in complex systems are needed to describe human performance and form the theoretical basis of operator workstation design, including displays, controls, and decision aids. Currently, there several candidate modeling methodologies. They include the Rasmussen abstraction/aggregation hierarchy and decision ladder, the goal-means network, the problem behavior graph, and the operator function model. The research conducted under the sponsorship of this grant focuses on the extension of the theoretical structure of the operator function model and its application to NASA Johnson mission operations and space station applications. The initial portion of this research consists of two parts. The first is a series of technical exchanges between NASA Johnson and Georgia Tech researchers. The purpose is to identify candidate applications for the current operator function model; prospects include mission operations and the Data Management System Testbed. The second portion will address extensions of the operator function model to tailor it to the specific needs of Johnson applications. At this point, we have accomplished two things. During a series of conversations with JSC researchers, we have defined the technical goal of the research supported by this grant to be the structural definition of the operator function model and its computer implementation, OFMspert. Both the OFM and OFMspert have matured to the point that they require infrastructure to facilitate use by researchers not involved in the evolution of the tools. The second accomplishment this year was the identification of the Payload Deployment and Retrieval System (PDRS) as a candidate system for the case study. In conjunction with government and contractor personnel in the Human-Computer Interaction Lab, the PDRS was identified as the most accessible system for the demonstration. Pursuant to this a PDRS simulation was obtained from the HCIL and an initial knowledge engineering effort was conducted to understand the operator's tasks in the PDRS application. The preliminary results of the knowledge engineering effort and an initial formulation of an operator function model (OFM) are contained in the appendices.

Mitchell, Christine M.↗

NASA NTRS1995

Spectroscopic diagnostics of extended corona and solar wind with UVCS/Spartan

The primary goal of the Ultraviolet Coronal Spectrometer on Spartan 201 (UVCS/Spartan) is to make spectroscopic diagnostic measurements that can be used to derive plasma parameters in the extended solar corona where it is believed that significant heating of the corona and acceleration of the solar wind take place. Direct and indirect measurements of particle velocity distribution, thermal and non-thermal temperatures, and bulk outflow velocities are crucial to aid in the identification of physical processes that may be responsible for coronal heating and solar wind acceleration. UVCS/Spartan has made two flights in April 1993 and September 1994, the latter coinciding with the South Polar Passage of the Ulysses spacecraft. Observations were made of the large-scale structures and sub-structures of coronal holes and streamers at heliocentric heights between 1.5 solar radii and 3.5 solar radii. Measurements were made of H I Lyman-alpha intensities and profiles, and line intensities of minor ions like O(5+) and Fe(11+). We will present results from the flights and discuss how these measurements are used to constrain values for the proton thermal and non-thermal kinetic temperatures, proton bulk outflow velocities, and minor ion temperatures and bulk outflow velocities. Plans for the upcoming flight in July 1995 will also be discussed.

Strachan, L.↗

NASA NTRS1999

Identification of Gravity-Related Effects on Crystal Growth From Melts With an Immiscibility Gap

This work involves an experimental-numerical approach to study the effects of natural and Marangoni convections on solidification of single crystals from a silicate melt with a liquid-liquid immiscibility gap. Industrial use of crystals grown from silicate melts is becoming increasingly important in electronic, optical, and high temperature structural applications. Even the simplest silicate systems like Al203-SiO2 have had, and will continue to have, a significant role in the development of traditional and advanced ceramics. A unique feature of crystals grown from the silicate systems is their outstanding linear electro-optic properties. They also exhibit exceptionally high optical rotativity. As a result, these crystals are attractive materials for dielectric, optical, and microwave applications. Experimental work in our laboratory has indicated that directional solidification of a single crystal mullite appears to be preceded by liquid-liquid phase separation in the melt. Disruption of the immiscible state results in crystallization of a two phase structure. There is also evidence that mixing in the melt caused by density-driven convection can significantly affect the stability of the immiscible liquid layers and result in poly-crystalline growth. On earth, the immiscible state has only been observed for small diameter crystals grown in float zone systems where natural convection is almost negligible. Therefore, it is anticipated that growth of large single crystals from silicate melts would benefit from microgravity conditions because of the reduction of the natural convective mixing. The main objective of this research is to determine the effects of transport processes on the phase separation in the melt during growth of a single crystal while addressing the following issues: (1) When do the immiscible layers form and are they real?; (2) What are the main physical characteristics of the immiscible liquids?; and (3) How mixing by natural or Marangoni convection affects the stability of the phase separated melt.

Kassemi, M.↗

NASA NTRS2006

Multilayered Clouds Identification and Retrieval for CERES Using MODIS

Traditionally, analyses of satellite data have been limited to interpreting the radiances in terms of single layer clouds. Generally, this results in significant errors in the retrieved properties for multilayered cloud systems. Two techniques for detecting overlapped clouds and retrieving the cloud properties using satellite data are explored to help address the need for better quantification of cloud vertical structure. The first technique was developed using multispectral imager data with secondary imager products (infrared brightness temperature differences, BTD). The other method uses microwave (MWR) data. The use of BTD, the 11-12 micrometer brightness temperature difference, in conjunction with tau, the retrieved visible optical depth, was suggested by Kawamoto et al. (2001) and used by Pavlonis et al. (2004) as a means to detect multilayered clouds. Combining visible (VIS; 0.65 micrometer) and infrared (IR) retrievals of cloud properties with microwave (MW) retrievals of cloud water temperature Tw and liquid water path LWP retrieved from satellite microwave imagers appears to be a fruitful approach for detecting and retrieving overlapped clouds (Lin et al., 1998, Ho et al., 2003, Huang et al., 2005). The BTD method is limited to optically thin cirrus over low clouds, while the MWR method is limited to ocean areas only. With the availability of VIS and IR data from the Moderate Resolution Imaging Spectroradiometer (MODIS) and MW data from the Advanced Microwave Scanning Radiometer EOS (AMSR-E), both on Aqua, it is now possible to examine both approaches simultaneously. This paper explores the use of the BTD method as applied to MODIS and AMSR-E data taken from the Aqua satellite over non-polar ocean surfaces.

Sun-Mack, Sunny↗

DOE OSTI2023

Multidisciplinary design optimization in Architecture, Engineering, and Construction: a detailed review and call for collaboration

The design of buildings has become a complex and multidisciplinary problem involving multiple conflicting objectives as architects and designers address competing technical, economic, environmental, and societal concerns. This has been driving research in Architecture, Engineering, and Construction (AEC) toward rigorous multidisciplinary decision-making frameworks that generate and evaluate numerous design alternatives using multi-objective optimization in concert with simulation and analysis models of varying fidelity and computational expense. While such frameworks are well known and widely employed in the aerospace and systems engineering domains, efforts by design professionals and researchers in the AEC field are scattered at best. In this paper, we provide a detailed review of recent developments in optimization frameworks in the AEC field and subsequently highlight how such developments are largely compartmentalized into separate domains such as structural, energy, daylighting, and other performance factors. Herein, we further discuss the technical challenges involved in concurrent coupled multidisciplinary design optimization (MDO) in the AEC field such as interoperability issues between Building Information Modeling (BIM) environments, analysis/simulation tools, and optimization frameworks. We conclude by outlining research needed for more unified modeling and simulation-based optimization frameworks to aid in complex and multidisciplinary building design processes. We also highlight the need for the identification and development of multi-fidelity simulation tools for use across multiple design phases. As such, this paper contributes a novel roadmap to leverage aerospace and systems engineering research in MDO into the field of AEC, along with a call for researchers in the MDO community to seek collaborations in AEC field.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

The SHMS 11 GeV/c spectrometer in Hall C at Jefferson Lab

The Super High Momentum Spectrometer (SHMS) has been built for Hall C at the Thomas Jefferson National Accelerator Facility (Jefferson Lab). With a momentum capability reaching 11 GeV/ c , the SHMS provides measurements of charged particles produced in electron-scattering experiments using the maximum available beam energy from the upgraded Jefferson Lab accelerator. The SHMS is an ion-optics magnetic spectrometer comprised of a series of new superconducting magnets which transport charged particles through an array of triggering, tracking, and particle-identification detectors that measure momentum, energy, angle and position in order to allow kinematic reconstruction of the events back to their origin at the scattering target. The detector system is protected from background radiation by a sophisticated shielding enclosure. The entire spectrometer is mounted on a rotating support structure which permits measurements to be taken with a large acceptance over laboratory scattering angles from 5.5° to 40°, thus allowing a wide range of low cross-section experiments to be conducted. Finally, these experiments complement and extend the previous Hall C research program to higher energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1986

Identification of differences between finite element analysis and experimental vibration data

An important problem that has emerged from combined analytical/experimental investigations is the task of identifying and quantifying the differences between results predicted by F.E. analysis and results obtained from experiment. The objective of this study is to extend and evaluate the procedure developed by Sidhu for correlation of linear F.E. and modal test data to include structures with viscous damping. The desirability of developing this procedure is that the differences are identified in terms of physical mass, damping, and stiffness parameters instead of in terms of frequencies and modes shapes. Since the differences are computed in terms of physical parameters, locations of modeling problems can be directly identified in the F.E. model. From simulated data it was determined that the accuracy of the computed differences increases as the number of experimentally measured modes included in the calculations is increased. When the number of experimental modes is at least equal to the number of translational degrees of freedom in the F.E. model both the location and magnitude of the differences can be computed very accurately. When the number of modes is less than this amount the location of the differences may be determined even though their magnitudes will be under estimated.

Lawrence, C.↗

NASA NTRS1988

Identification of differences between finite element analysis and experimental vibration data

Lawrence, Charles↗

DOE OSTI2026

Curvilinear Magnonic Crystal Based on 3D Hierarchical Nanotemplates

Curvilinear magnetic nanostructures enable control of magnetization dynamics through geometry-induced anisotropy and chiral interactions, as well as magnetic field modulation. In this work, we report a curvilinear magnonic crystal based on large-area square arrays of truncated nanospikes fabricated by conformal coating of 3D hierarchical templates with permalloy thin films. Brillouin light scattering spectroscopy reveals an anisotropic band structure with multiple dispersive and folded Bloch-type dispersive spin-wave modes as well as nondispersive modes exhibiting direction-dependent frequency shifts and intensity asymmetries along lattice principal axes. Finite element micromagnetic simulations indicate that curvature-induced variations of the demagnetizing field govern the magnonic response, enabling the identification of modes propagating in nanochannels and others localized on nanospike apexes or along the ridges connecting adjacent nanospikes. The combination of geometric curvature and optical probing asymmetry produces directional dependence of magnonic bands, establishing 3D hierarchical templates as a versatile platform for curvature-engineered magnonics.

3D hierarchical templates↗

DOE OSTI2021

White dwarf and subdwarf stars in the Sloan Digital Sky Survey Data Release 16

ABSTRACT White dwarfs are the end state of the evolution of more than 97 per cent of all stars, and therefore carry information on the structure and evolution of the Galaxy through their luminosity function and initial-to-final mass relation. Examining the new spectra of all white or blue stars in the Sloan Digital Sky Survey Data Release 16, we report the spectral classification of 2410 stars, down to our identification cut-off of signal-to-noise ratio equal to three. We newly identify 1404 DAs, 189 DZs, 103 DCs, 12 DBs, and nine CVs. The remaining objects are a mix of carbon or L stars (dC/L), narrow-lined hydrogen-dominated stars (sdA), dwarf F stars, and P Cyg objects. As white dwarf stars were not targeted by SDSS DR16, the number of new discoveries is much smaller than in previous releases. We also report atmospheric parameters and masses for a subset consisting of 555 new DAs, 10 new DBs, and 85 DZs for spectra with signal-to-noise ratio larger than 10.

Kepler, S. O. (ORCID:0000000274705703)↗

DOE OSTI2020

Report series: Evaluation, Finding of Effect, and Mitigation Documentation for the 1960s Dormitories and 1950s Quonset Hut Foundations, Mercury, Area 23, Nevada National Security Site, Nye County, Nevada [3 Reports Consolidated]

The U.S. Department of Energy, National Nuclear Security Administration Nevada Field Office (NNSA/NFO) plans to modernize the town of Mercury at the Nevada National Security Site (NNSS) in Nye County, Nevada, to meet current and future National Weapons Science, Global and Homeland Security Programs, and Environmental Management mission requirements. These plans—including anticipated demolitions, consolidations, and rebuilding at Mercury—are considered an undertaking subject to review under Title 54 U.S.C. § 306108, commonly known as Section 106 of the National Historic Preservation Act, Title 54 U.S.C. § 300101, et seq., and its implementing regulations, 36 C.F.R. Part 800. Desert Research Institute (DRI) completed an architectural survey of Mercury in 2017. This effort resulted in the identification, recording, and evaluation of the Mercury Historic District, as well as the identification of its contributing components. This district was recommended eligible to the National Register of Historic Places (NRHP or National Register) under Criteria A and C, but was unevaluated under Criteria B and D at that time. The Mercury Historic District contains 153 individual landscapes, buildings, and structures. Of these resources, DRI recommends all except one as contributing elements of the historic district during its period of significance corresponding to nuclear testing from 1951 through 1992. During most of the Cold War, the land now called the NNSS was referred to as the Nevada Test Site (NTS). This report evaluates resources dating to the 1950s and 1960s between Jangle and Knothole Streets and south of Ranger Avenue in Mercury prior to the proposed demolition of all resources in that area between Sandstone and Greenhouse Avenues as a phase of the larger modernization program mentioned above. Although the Mercury Historic District as a whole is eligible to the National Register, further evaluation of these properties, as detailed in this report, indicates that none are individually eligible under any of the Secretary of Interior’s Significance Criteria, either at the national or local level.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Modelling a Heaving Point-Absorber with a Closed-Loop Control System Using the DualSPHysics Code

The present work addresses the need for an efficient, versatile, accurate and open-source numerical tool to be used during the design stage of wave energy converters (WECs). The device considered here is the heaving point-absorber developed and tested by Sandia National Laboratories. The smoothed particle hydrodynamics (SPH) method, as implemented in DualSPHysics, is proposed since its meshless approach presents some important advantages when simulating floating devices. The dynamics of the power take-off system are also modelled by coupling DualSPHysics with the multi-physics library Project Chrono. A satisfactory matching between experimental and numerical results is obtained for: (i) the heave response of the device when forced via its actuator; (ii) the vertical forces acting on the fixed device under regular waves and; (iii) the heave response of the WEC under the action of both regular waves and the actuator force. This proves the ability of the numerical approach proposed to simulate accurately the fluid–structure interaction along with the WEC’s closed-loop control system. In addition, radiation models built from the experimental and WAMIT results are compared with DualSPHysics by plotting the intrinsic impedance in the frequency domain, showing that the SPH method can be also employed for system identification.

42 ENGINEERING↗

DOE OSTI2021

Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory

Methacrolein oxide (MACR-oxide) is a four-carbon, resonance-stabilized Criegee intermediate produced from isoprene ozonolysis, yet its reactivity is not well understood. This study identifies the functionalized hydroperoxide species, 1-hydroperoxy-2-methylallyl formate (HPMAF), generated from the reaction of MACR-oxide with formic acid using multiplexed photoionization mass spectrometry (MPIMS, 298 K = 25 °C, 10 torr = 13.3 hPa). Electronic structure calculations indicate the reaction proceeds via an energetically favorable 1,4-addition mechanism. The formation of HPMAF is observed by the rapid appearance of a fragment ion at m/z 99, consistent with the proposed mechanism and characteristic loss of HO2 upon photoionization of functional hydroperoxides. The identification of HPMAF is confirmed by comparison of the appearance energy of the fragment ion with theoretical predictions of its photoionization threshold. The results are compared to analogous studies on the reaction of formic acid with methyl vinyl ketone oxide (MVK-oxide), the other four-carbon Criegee intermediate in isoprene ozonolysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1976

Geological and hydrogeological investigation in West Malaysia

The author has identified the following significant results. The broad synoptic view of the images allowed easy identification of circular features and major fault traces in low lying areas. Sedimentary units were delineated in accordance with the prevailing rock types and where applicable the folding characteristics. Igneous units could easily be differentiated by tone, degree of fracturing, texture, and drainage pattern. The larger fold structures, anticlinoriums and synclinoriums, of the younger sediments on the eastern edge of the central belt could also be easily delineated.

Ahmad, J. B.↗