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All sources NASA NTRS DOE OSTI

DOE OSTI2024

Hydrogen–Deuterium Exchange Mass Spectrometry Identifies Local and Long-Distance Interactions within the Multicomponent Radical SAM Enzyme, PqqE

Interactions among proteins and peptides are essential for many biological activities including the tailoring of peptide substrates to produce natural products. The first step in the production of the bacterial redox cofactor pyrroloquinoline quinone (PQQ) from its peptide precursor is catalyzed by a radical SAM (rSAM) enzyme, PqqE. We describe the use of hydrogen–deuterium exchange mass spectrometry (HDX-MS) to characterize the structure and conformational dynamics in the protein–protein and protein–peptide complexes necessary for PqqE function. HDX-MS-identified hotspots can be discerned in binary and ternary complex structures composed of the peptide PqqA, the peptide-binding chaperone PqqD, and PqqE. Structural conclusions are supported by size-exclusion chromatography coupled to small-angle X-ray scattering (SEC-SAXS). HDX-MS further identifies reciprocal changes upon the binding of substrate peptide and S-adenosylmethionine (SAM) to the PqqE/PqqD complex: long-range conformational alterations have been detected upon the formation of a quaternary complex composed of PqqA/PqqD/PqqE and SAM, spanning nearly 40 Å, from the PqqA binding site in PqqD to the PqqE active site Fe 4 S 4 . Interactions among the various regions are concluded to arise from both direct contact and distal communication. The described experimental approach can be readily applied to the investigation of protein conformational communication among a large family of peptide-modifying rSAM enzymes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Identification of Unique Fragmentation Patterns of Fentanyl Analog Protomers Using Structures for Lossless Ion Manipulations Ion Mobility-Orbitrap Mass Spectrometry

The opioid crisis in the United States is being fueled by the rapid emergence of new fentanyl analogs and precursors that can elude traditional library-based screening methods, which require data from known reference compounds. Since reference compounds are unavailable for new fentanyl analogs, we examined if fentanyls (fentanyl + fentanyl analogs) could be identified in a reference-free manner using a combination of electrospray ionization (ESI), high-resolution ion mobility (IM) spectrometry, high-resolution mass spectrometry (MS), and higher-energy collision-induced dissociation (MS/MS). We analyzed a mixture containing nine fentanyls and W-15 (a structurally similar molecule) and found that the protonated forms of all fentanyls uniquely exhibited two baseline separated IM distributions that produced different MS/MS patterns. Upon fragmentation, both IM distributions of all fentanyls produced two high intensity fragments resulting from amine site cleavages. The higher mobility distributions of all fentanyls also produced several low intensity fragments, but surprisingly, these same fragments exhibited much greater intensities in the lower mobility distributions. This observation demonstrates that many fragments of fentanyls predominantly originate from one of two different gas-phase structures (suggestive of protomers). Furthermore, increasing the water concentration in the ESI solution increased the intensity of the lower mobility distribution relative to the higher mobility distribution, which further supports that fentanyls exist as two gas-phase protomers. In conclusion, our new observations on the IM and MS/MS properties of fentanyls can be exploited to positively identify them as fentanyls without requiring reference libraries and will hopefully assist first responders and law enforcement in combating new and emerging fentanyls.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Author Correction: An autonomous laboratory for the accelerated synthesis of inorganic materials

Following publication of this article, concerns were raised about the unambiguous identification of the compound structures using diffraction as well as the original claims of material novelty. We acknowledge that the original claims of material novelty were subject to misinterpretation—their intention was to indicate that the materials were new to the prediction platform, not necessarily new to science. The article text has been updated to reflect this in the HTML and PDF versions of the article.

Szymanski, Nathan J. [University of California, Be↗

DOE OSTI2020

The 2020 Skyrmionics Roadmap

The notion of non-trivial topological winding in condensed matter systems represents a major area of present-day theoretical and experimental research. Magnetic materials offer a versatile platform that is particularly amenable for the exploration of topological spin solitons in real space such as skyrmions. First identified in non-centrosymmetric bulk materials, the rapidly growing zoology of materials systems hosting skyrmions and related topological spin solitons includes bulk compounds, surfaces, thin films, heterostructures, nano-wires and nano-dots. This underscores an exceptional potential for major breakthroughs ranging from fundamental questions to applications as driven by an interdisciplinary exchange of ideas between areas in magnetism which traditionally have been pursued rather independently. The skyrmionics roadmap provides a review of the present state of the art and the wide range of research directions and strategies currently under way. These are, for instance, motivated by the identification of the fundamental structural properties of skyrmions and related textures, processes of nucleation and annihilation in the presence of non-trivial topological winding, an exceptionally efficient coupling to spin currents generating spin transfer torques at tiny current densities, as well as the capability to purpose- design broad-band spin dynamic and logic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Continuous phase transition between bosonic integer quantum Hall liquid and a trivial insulator: Evidence for deconfined quantum criticality

The deconfined quantum critical point, a prototype Landau-forbidden transition, could exist, in principle, in the phase transitions involving a symmetry-protected topological phase; however, examples of such kinds of transitions in physical systems are rare beyond one-dimensional systems. Here, using a density-matrix renormalization-group calculation, we unveil a bosonic integer quantum Hall phase in a two-dimensional correlated honeycomb lattice, by full identification of its internal structure from the topological K matrix. Furthermore, we demonstrate that imbalanced periodic chemical potentials can destroy the bosonic integer quantum Hall state and drive it into a featureless trivial (Mott) insulator, where all physical observables evolve smoothly across the critical point. At the critical point, the entanglement entropy reveals a characteristic scaling behavior, which is consistent with the critical field theory as an emergent QED3 with two flavors of Dirac fermions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Beamline K11 DIAD: a new instrument for dual imaging and diffraction at Diamond Light Source

The Dual Imaging and Diffraction (DIAD) beamline at Diamond Light Source is a new dual-beam instrument for full-field imaging/tomography and powder diffraction. This instrument provides the user community with the capability to dynamically image 2D and 3D complex structures and perform phase identification and/or strain mapping using micro-diffraction. The aim is to enable in situ and in operando experiments that require spatially correlated results from both techniques, by providing measurements from the same specimen location quasi-simultaneously. Using an unusual optical layout, DIAD has two independent beams originating from one source that operate in the medium energy range (7–38 keV) and are combined at one sample position. Here, either radiography or tomography can be performed using monochromatic or pink beam, with a 1.4 mm × 1.2 mm field of view and a feature resolution of 1.2 µm. Micro-diffraction is possible with a variable beam size between 13 µm × 4 µm and 50 µm × 50 µm. One key functionality of the beamline is image-guided diffraction, a setup in which the micro-diffraction beam can be scanned over the complete area of the imaging field-of-view. This moving beam setup enables the collection of location-specific information about the phase composition and/or strains at any given position within the image/tomography field of view. The dual beam design allows fast switching between imaging and diffraction mode without the need of complicated and time-consuming mode switches. Real-time selection of areas of interest for diffraction measurements as well as the simultaneous collection of both imaging and diffraction data of (irreversible) in situ and in operando experiments are possible.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A Software/Hardware Framework for Efficient and Safe Emergency Response in Post-Crash Scenarios of Battery Electric Vehicles

The adoption rate of battery electric vehicles (EVs) is rapidly increasing. Electric vehicles differ significantly from conventional internal combustion engine vehicles and vary widely across different manufacturers. Emergency responders (ERs) and recovery personnel may have less experience with EVs and lack timely access to critical information such as the extent of the stranded energy present, high-voltage safety hazards, and post-crash handling procedures in a user-friendly manner. This paper presents a software/hardware interactive tool named Electric Vehicle Information for Incident Response Solutions (EVIRS) to aid in the quick access to emergency response and recovery information. The current prototype of EVIRS identifies EVs using the VIN or Make, Model, and Year, and offers several useful features for ERs and recovery personnel. These features include integration and easy access to emergency response procedures tailored to an identified EV, vehicle structural schematics, the quick identification of battery pack specifications, and more. For EVs that are not severely damaged, EVIRS can perform calculations to estimate stranded energy in the EV’s battery and discharge time for various power loads using either EV dashboard information or operational data accessed through the CAN interface. Knowledge of this information may be helpful in the post-crash handling, management, and storage of an EV. The functionality and accuracy of EVIRS were demonstrated through laboratory tests using a 2021 Ford Mach-E and associated data acquisition system. The results indicated that when the remaining driving range was used as an input, EVIRS was able to estimate the pack voltage with an error of less than 3 V. Conversely, when pack voltage was used as an input, the estimated state of charge (SOC) error was less than 5% within the range of 30–90% SOC. Additionally, other features, such as retrieving emergency response guides for identified EVs and accessing lessons learned from archived incidents, have been successfully demonstrated through EVIRS for quick access. EVIRS can be a valuable tool for emergency responders and recovery personnel, both in action and during offline training, by providing crucial information related to assessing EV/battery safety risks, appropriate handling, de-energizing, transport, and storage in an integrated and user-friendly manner.

25 ENERGY STORAGE↗

NASA NTRS1972

A finite element procedure for nonlinear prebuckling and initial postbuckling analysis

A procedure cast in a form appropriate to the finite element method is presented for geometrically nonlinear prebuckling and postbuckling structural analysis, including the identification of snap-through type of buckling. The principal features of this procedure are the use of direct iteration for solution of the nonlinear algebraic equations in the prebuckling range, an interpolation scheme for determination of the initial bifurcation point, a perturbation method in definition of the load-displacement behavior through the postbuckling regime, and extrapolation in determination of the limit point for snap-through buckling. Three numerical examples are presented in illustration of the procedure and in comparison with alternative approaches.

Mau, S. T.↗

NASA NTRS1972

Thermal dynamic modeling study

Some thermal dynamic requirements associated with the space shuttle vehicle are reviewed. Pertinent scaling laws are discussed and recommendations are offered regarding the need for conducting reduced-scale dynamic tests of major components at elevated temperatures. Items considered are the development and interpretation of thermal dynamic structural scaling laws, the identification of major related problem areas and a presentation of viable model fabrication, instrumentation, and test procedures.

Ojalvo, I. U.↗

NASA NTRS1973

Chemical analysis of outgassing contaminants on spacecraft surfaces

Methods for analyzing and characterizing outgassing contaminants from such materials as RTV 501 potting compound and S 13 G paint are presented. Fractional distillation of a gross distillate from RTV 501 rubber was carried out and the distilled fractions examined as to their ultraviolet and infrared spectra by gas liquid chromatography. A sensitive technique for structural analysis and molecular identification was found to consist of a gas chromatography-mass spectroscopy system, which was determined to be economically unfeasible at present.

Mcnutt, R. C.↗

NASA NTRS1973

Control optimization, stabilization and computer algorithms for aircraft applications

Computationally useful algorithms are considered that can aid the control engineer in designing systems control in linear time invariant dynamics for aircraft applications. Structural aspects of system identification, matrix parameterization, and the effect of feedback on identifiability of systems. Adaptive and stochastic control model constructions are projected, and a method for approximate identification of aircraft characteristics and subsequent generation of control signals is outlined.

Mitter, S. K.↗

NASA NTRS1973

Preliminary geologic investigations in the Colorado Plateau using enhanced ERTS images

Bulk and computer enhanced frames of the Verde Valley region of Central Arizona, have been analyzed for structural information and rock unit identification. Most major rock units in areas of sparse ground cover are identifiable on enhanced false-color composites. Regional structural patterns are strikingly visible on the ERTS images. New features have been identified which will aid in the search for ground water near Flagstaff, Sedona and Stewart Ranch.

Goetz, A. F. H.↗

NASA NTRS1975

Exploration for fossil and nuclear fuels from orbital altitudes

A review of satellite-based photographic (optical and infrared) and microwave exploration and large-area mapping of the earth's surface in the ERTS program. Synoptic cloud-free coverage of large areas has been achieved with planimetric vertical views of the earth's surface useful in compiling close-to-orthographic mosaics. Radar penetration of cloud cover and infrared penetration of forest cover have been successful to some extent. Geological applications include map editing (with corrections in scale and computer processing of images), landforms analysis, structural geology studies, lithological identification, and exploration for minerals and fuels. Limitations of the method are noted.

Short, N. M.↗

NASA NTRS1976

Identification of natural frequencies and modal damping ratios of aerospace structures from response data

An analysis of one and multidegree of freedom systems with classical damping is presented. Definition and minimization of error functions for each system are discussed. Systems with classical and nonclassical normal modes are studied, and results for first order perturbation are given. An alternative method of matching power spectral densities is provided, and numerical results are reviewed.

Michalopoulos, C. D.↗

NASA NTRS1977

Lunar farside tectonics and volcanism

The reported study is primarily concerned with the identification and mapping of structural and volcanic features on the lunar farside. The study represents a continuation and extension of a similar investigation made of the nearside of the moon by Scott et al. (1975). Mapping reveals that tectonic structures on the moon's farside are comparatively scarce and such less prominently developed than those on the nearside. Rilles and mare-type ridges that form major linear and basin concentric systems on the nearside are nearly absent on the farside as are large normal faults like Rupes Recta and Rupes Cauchy. The azimuth orientations of five types of geologic structures were measured, including lineaments, crater chains, terra ridges, faults and linear rilles, and straight segments of crater rims. Mare basalts are concentrated in low regions, especially in a large southern basin which is also the site of relatively numerous volcanic constructs as well as geochemical and magnetic anomalies.

Scott, D. H.↗

NASA NTRS1981

Nonparametric identification of a class of nonlinear close-coupled dynamic systems

A nonparametric identification technique for the identification of close coupled dynamic systems with arbitrary memoryless nonlinearities is presented. The method utilizes noisy recorded data (acceleration, velocity and displacement) to identify the restoring forces in the system. The masses in the system are assumed to be known (or fairly well estimated from the design drawings). The restoring forces are expanded in a series of orthogonal polnomials and the coefficients of these polynomial expansions are obtained by using least square fit method. A particularly simple and computationally efficient method is proposed for dealing with separable restoring forces. The identified results are found to be relatively insensitive to measurement noise. An analysis of the effects of measurement noise on the quality of the estimates is given. The computations are shown to be relatively quick (when compared say to the Wiener identification method) and the core storage required relatively small, making the method suitable for onboard identification of large space structures.

Udwadia, F. E.↗

NASA NTRS1983

Materials processing in space program tasks-supplement

An overview of the program scope for managers and scientists in industry, university, and government communities is provided. An introductory description of the program, its history, strategy, and overall goals; identification of the organizational structures and people involved; and a description of each research task, together with a list of recent publications are included. The tasks are grouped into six categories: crystal growth; solidification of metals, alloys, and composites; fluids, transports, and chemical processes; and ultrahigh vacuum and containerless processing technologies; combustion experiments; and experimental technology.

Pentecost, E.↗

NASA NTRS1983

Photo interpretation key to Michigan land cover/use

A set of photo interpretation keys is presented to provide a structured approach to the identification of land cover/use categories as specified in the Michigan Resource Inventory Act. The designated categories are urban and; built up lands; agricultural lands; forest land; nonforested land; water bodies; wetlands; and barren land. The keys were developed for use with medium scale (1:20,000 to 1:24,000) color infrared aerial photography. Although each key is generalized in that it relies only upon the most distinguishing photo characteristics in separating the various land cover/use categories, additional interpretation characteristics, distinguishing features and background material are given.

Enslin, W. R.↗