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DOE OSTI2023

Physics Opportunities in the Far-forward Region at the Future Electron–Ion Collider

The Electron–Ion Collider provides the opportunity to drastically advance our understanding of QCD and the multidimensional structure of both protons and nuclei. An essential component of the EIC physics program is the identification and characterization of exclusive, diffractive, and tagged events using detectors integrated with the outgoing hadron beamline, the so-called “far-forward” detectors. The ePIC experiment includes a suite of far-forward detectors designed to deliver the necessary geometric coverage and resolution required to achieve the exclusive physics program envisioned at the EIC. Additionally, to the multidimensional imaging program at the EIC, topics such as spectator tagging in e + d and e + 3 He reactions to access structure functions and searches for gluon saturation in e + A collisions are also enabled by this experimental apparatus. In these proceedings, the ePIC far-forward detectors will be briefly introduced, and a few selected physics topics focused on tagged deep-inelastic scattering will be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1997

Independent Analysis of the Space Station Node Modal Test Data

With complex structures, comparison of independently derived sets of experimental modal parameters is an excellent way to increase confidence in the results. This paper presents modal identification results using the Eigensystem Realization Algorithm (ERA) on frequency response functions from the modal test of the Space Station Resource Node. The Resource Node is the first U.S.-built structure for the International Space Station. The modal test was conducted by the NASA Marshall Space Flight Center (MSFC) in January 1997 for the Boeing Company, who designed and built the Node. The ERA-calculated parameters are compared with independent results obtained by the MSFC test team using commercial software. There was excellent correlation of mode shapes between the two sets of results for the first 21 vibration modes of the structure up to 35 Hz. From 35 to 50 Hz, about 60 percent of 25 additional modes had excellent correlation. Natural frequencies and damping factors of most modes agreed within 0.1 Hz and 0.2 percent, respectively.

Pappa, Richard S.↗

DOE OSTI2024

Interpretable, extensible linear and symbolic regression models for charge density prediction using a hierarchy of many-body correlation descriptors

Here, density functional theory (DFT) is routinely used to make electronic structure predictions for high-throughput screening of materials and molecules for technologically relevant areas, like the identification of better catalysts, electronic materials, and drug discovery. However, the DFT formalism is limited by (a) its poor (quadratic-to-quartic) scaling, and (b) the need to perform repeated eigenvalue computations of the electronic Hamiltonian as part of its self-consistent field (SCF) iteration procedure to obtain the converged ground state electron density, ρ (r). Approaches that directly predict ρ (r) of a structure with high accuracy can accelerate conventional SCF calculations and can also be used in linearly scaling methods such as orbital-free DFT. To this end, we present a procedure to predict the ground state electron density of molecular and periodic three-dimensional systems directly from the atomic structure with a particular emphasis on physical interpretability. In our framework, ρ (r) is modeled using many-body correlation descriptors that accurately capture the effects of local atomic arrangements in the neighborhood of a grid point. Our use of a linear regression scheme to fit to charge density data enables transparent analysis of the relative contributions of various types of local atomic correlations. By systematically including increasingly complex correlations, our model is shown to accurately predict ρ (r) for a variety of chemically and electronically diverse systems — amorphous Ge, Al(001) slab, crystalline Ga 2 O 3 , molecular benzene, and polyethylene. We then demonstrate a symbolic regression-based protocol to construct easily computable, interpretable features from lower-order correlations that significantly improves our electron density predictions with effectively no increase in the computational cost.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1985

Space station configuration and flight dynamics identification

The Space Station will be assembled in low earth orbit by a combination of deployable and space erectable modules that are progressively integrated during successive flights of the Shuttle. The crew assisted space construction will result in a configuration which is a large scale composite of structural elements having connectivity with a wide range of possible end conditions and imprecisely known dynamic characteristics. The generic applications of Flight Dynamics Identification to the candidate Space Station configurations currently under consideration are described. Identification functions are categorized, and the various methods for extracting parameter estimates are correlated with the sensing of parameter estimates are correlated with the sensing of specific characteristics of interest to both engineering subsystems and users of the Station's commercial and scientific facilities. Onboard implementation architecture and constraints are discussed from the viewpoint of maximizing integration of the Identification process with the flight subsystem's data and signal flow.

Metter, E.↗

NASA NTRS2012

Mars Sample Return: The Next Step Required to Revolutionize Knowledge of Martian Geological and Climatological History

The capability of scientific instrumentation flown on planetary orbiters and landers has made great advances since the signature Viking mission of the seventies. At some point, however, the science return from orbital remote sensing, and even in situ measurements, becomes incremental, rather than revolutionary. This is primarily caused by the low spatial resolution of such measurements, even for landed instrumentation, the incomplete mineralogical record derived from such measurements, the inability to do the detailed textural, mineralogical and compositional characterization needed to demonstrate equilibrium or reaction paths, and the lack of chronological characterization. For the foreseeable future, flight instruments will suffer from this limitation. In order to make the next revolutionary breakthrough in understanding the early geological and climatological history of Mars, samples must be available for interrogation using the full panoply of laboratory-housed analytical instrumentation. Laboratory studies of samples allow for determination of parageneses of rocks through microscopic identification of mineral assemblages, evaluation of equilibrium through electron microbeam analyses of mineral compositions and structures, determination of formation temperatures through secondary ion or thermal ionization mass spectrometry (SIMS or TIMS) analyses of stable isotope compositions. Such details are poorly constrained by orbital data (e.g. phyllosilicate formation at Mawrth Vallis), and incompletely described by in situ measurements (e.g. genesis of Burns formation sediments at Meridiani Planum). Laboratory studies can determine formation, metamorphism and/or alteration ages of samples through SIMS or TIMS of radiogenic isotope systems; a capability well-beyond flight instrumentation. Ideally, sample return should be from a location first scouted by landers such that fairly mature hypotheses have been formulated that can be tested. However, samples from clastic sediments derived from an extensive region of Mars can provide important, detailed understanding of early martian geological and climatological history. Interrogating clastic "sediments" from the Earth, Moon and asteroids has allowed discovery of new crustal units, identification of now-vanished crust, and determination of the geological history of extensive, remote regions. Returned sample of martian fluvial and/or aeolian sediments, for example from Gale crater, could be "read like a book" in terrestrial laboratories to provide truly revolutionary new insights into early martian geological and climatological evolution.

Mittlefehldt, D. W.↗

NASA NTRS1982

Some statistical performance characteristics of the 'ITD' modal identification algorithm

Performance characteristics of the Ibrahim time-domain algorithms are examined on a statistical basis. The method uses multiple free-response measurements from a test structure directly in the time domain, and displays varying accuracy, with the strongly excited modes identified most accurately and the weakly excited modes least accurately. Sets of computer-generated free-response functions for a simple 1-mode model are used to study the identification performance for several basic changes in the modal characteristics of the data, the user-selectable analysis constants, and the level of superimposed noise. Results indicate the existence of a direct and often linear effect of noise on the scatter of identified parameters, and good identification is maintained at the 1% noise level down to the point in frequency when only 1/4-cycle of data is analyzed.

Pappa, R. S.↗

DOE OSTI2021

Phenomenon Identification and Ranking Table Development for Future Application Figure-of-Merit Studies on Thermal Energy Storage Integrations with Light Water Reactors

There are no standard prioritization criteria for evaluating thermal energy storage (TES) options for use in integrated energy systems. A framework for proposing, analyzing, and presenting energy storage integration with power producers and users is presented along with a specific figure-of-merit (FOM) study based in this framework. This basis for evaluating storage technologies can provide a structure for the energy industry to analyze and prioritize energy storage in different applications and environments. The phenomena identification and ranking table (PIRT) presents a series of design questions specific to energy storage applications. The FOM study, built in this PIRT framework based on a nuclear-renewable hybrid energy system using TES to produce power and provide process energy for a secondary user, successfully identified specific technologies to use based on the project requirements. Expanding the library of projects using this framework will expand the deployable options for energy storage and increase its potential for energy security.

25 ENERGY STORAGE↗

NASA NTRS1974

Identification and interpretation of tectonic features from ERTS-A imagery

The author has identified the following significant results. A set of criteria characterizing known mineralized areas are: (1) occurrence at structural bends, discontinuities, complex deformations along fault zones and intersections; (2) complex terrain textures produced by fracture intersections; (3) color and tone anomalies produced by igneous intrusives, alteration effects, and oxidation. Significant fracture systems which appear to be most commonly related to mineralization in central and northeastern Nevada trend northeast-southwest, north-south, and north-northwest. In the area from Goldfield and Beatty, Nevada, to south of Las Vegas, ERTS-1 and Skylab imagery have been examined together to study an apparent correlation of mineralized areas with suspected hydrothermal alteration effects. It was observed that areas of mineralization are of complex structure, usually cut by many fractures, and sometimes have a similar mottled or variegated appearance. Although the Beatty-Rhyolite mining district is now largely inactive, several analogous areas not known to be mineralized have been identified. Identification of specific mineral prospects within general targets requires extensive field work and detailed geophysical exploration.

Abdel-Gawad, M.↗

NASA NTRS1973

Coronal propagation of energetic charged particles

A technique for estimating the equatorial connection longitude of interplanetary field lines to the corona is applied to quasi-stationary low energy solar charged particle (LESP) events to reconstruct their coronal injection profile. Comparison with synoptic charts constructed from alpha chromospheric absorption features for solar rotation 1524 reveals that the inferred chromospheric equatorial magnetic neutral line structure strikingly orders the LESP coronal injection profiles of greater than or equal 0.3 MeV protons for this period (August 1967), allowing the identification of acceleration processes lasting several days and well defined coronal transport over greater than or approximately 100 deg. It is also proposed that LESP observations offer a unique tool for studying the magnetic structure of the transition region from the low corona to interplanetary space.

Roelof, E. C.↗

DOE OSTI2022

High entropy alloys with hexagonal close-packed structure derived from thin film combinatorial approach

A thin film combinatorial synthesis approach was utilized to develop a compositional and structural library for the OsRuWCo alloy system. The survey of this alloy space produced 24 unique compositions and their corresponding crystal structures, which represent a phase map where amorphous and single-phase hexagonal close-packed alloys were identified. Based on the identification of a promising candidate film region, a new high entropy alloy based on OsRuWCo, but with non-equiatomic composition, was synthesized in bulk form. The alloy exhibited a single-phase hexagonal close-packed structure in the as-cast state. Three derivatives from this system were also developed by considering the heat of mixing, atomic size, and binary solubility. These new alloys are based on OsRuWCoIr and OsRuWCoFe, both of which exhibit single-phase hexagonal close-packed as-cast structures, as determined by X-ray diffraction and electron microscopy. Additionally, this large compositional space was utilized to evaluate conventional parameters that describe high entropy alloys (ΔS mix , ΔH mix , Ω, δ, and VEC), and these were found to elucidate the criteria for solid solution formation in this system. Additionally, trends illustrating the evolution from amorphous to crystalline phases are demonstrated and discussed. It is concluded that in this particular case, the dominant factors promoting crystallinity are thermodynamic or electronic, rather than geometric.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Affinity propagation clustering of full-field, high-spatial-dimensional measurements for robust output-only modal identification: A proof-of-concept study

Determination of the model order is a challenging problem in system identification, especially in output-only or operational modal identification where some modes are weakly excited. While existing methods such as the stabilization diagram method (spectral information) are effective, they do not scale to high-dimensional data, which is usually needed for high-fidelity characterization of structural dynamics and has been made available in the emerging full-field measurement techniques using optical methods such as photogrammetry and laser vibrometers. In this proof-of-concept study we present a new non-parametric, data-driven approach for robust output-only identification of high-spatial-dimensional modal parameters of basic structures by efficiently processing and interactively exploiting the full-field measurement (i.e., very dense spatial measurement points). Specifically, we first over-estimate the system model once, producing a pool of candidate modes associated with their modal frequencies and full-field, high-spatial-dimensional mode shapes. This is accomplished by a data-driven method termed affinity propagation clustering (APC), where the active clusters, which are the active modes in our formulations, emerge from the "message-passing" procedure and does not require a pre-determination of the cluster number (mode or model order). Next, rather than using the spectral information to distinguish the physical and spurious modes in the stabilization diagram method, we exploit and visualize the spatial, full-field mode shape associated with each candidate mode to do so. We conduct extensive experiments on basic structural models with comparisons to a few existing methods. The results indicate that the new method is computationally efficient for identifying high-spatial-dimensional modal parameters, and robust to identify weak modes by exploiting the full-field measurement. We also discuss its applicability and limitations for structures with complex geometry (shapes).

42 ENGINEERING↗

NASA NTRS1991

Basic research on design analysis methods for rotorcraft vibrations

The objective of the present work was to develop a method for identifying physically plausible finite element system models of airframe structures from test data. The assumed models were based on linear elastic behavior with general (nonproportional) damping. Physical plausibility of the identified system matrices was insured by restricting the identification process to designated physical parameters only and not simply to the elements of the system matrices themselves. For example, in a large finite element model the identified parameters might be restricted to the moduli for each of the different materials used in the structure. In the case of damping, a restricted set of damping values might be assigned to finite elements based on the material type and on the fabrication processes used. In this case, different damping values might be associated with riveted, bolted and bonded elements. The method itself is developed first, and several approaches are outlined for computing the identified parameter values. The method is applied first to a simple structure for which the 'measured' response is actually synthesized from an assumed model. Both stiffness and damping parameter values are accurately identified. The true test, however, is the application to a full-scale airframe structure. In this case, a NASTRAN model and actual measured modal parameters formed the basis for the identification of a restricted set of physically plausible stiffness and damping parameters.

Hanagud, S.↗

NASA NTRS1986

COFS 3: Multibody dynamics and control technology

COFS 3 is the third project within the Control of Flexible Structures (COFS) program. It deals with developing multibody dynamics and control technology for large space structures. It differs from COFS 1 and 2 in two respects. First, it addresses a more complex class of structure, and second it is basically a scale model ground test and analysis program while COFS 1 and 2 feature Shuttle flight experiments. The specific technology thrusts within COFS 3 are model sensitivities, test methods, analysis validation, systems identification, and vibration suppression. The COFS 3 project will develop the methods for using dynamically scaled models and analysis to predict the structural dynamics of large space structures. The project uses the space station as a focus because it is typical of the structures of interest and provides the first opportunity to obtain full-scale on-orbit dynamics data.

Letchworth, Robert↗

NASA NTRS1988

LDR structural technology activities at JPL

The status of the Large Deployable Reflector (LDR) technology requirements and the availability of that technology in the next few years are summarized. The research efforts at JPL related to these technology needs are also discussed. LDR requires that a large and relatively stiff truss-type backup structure have a surface accurate to 100 microns in space (initial position with thermal distortions) and the dynamic characteristics predictable and/or measurable by on-orbit system identification for micron level motion. This motion may result from the excitation of the lower modes or from wave-type motions. It is also assumed that the LDR structure can be ground tested to validate its ability to meet mission requirements. No program manager will commit a structural design based solely on analysis, unless the analysis is backed by a validation test program.

Wada, Ben↗

NASA NTRS2004

Nanoscale Bio-engineering Solutions for Space Exploration: The Nanopore Sequencer

Characterization of biological systems at the molecular level and extraction of essential information for nano-engineering design to guide the nano-fabrication of solid-state sensors and molecular identification devices is a computational challenge. The alpha hemolysin protein ion channel is used as a model system for structural analysis of nucleic acids like DNA. Applied voltage draws a DNA strand and surrounding ionic solution through the biological nanopore. The subunits in the DNA strand block ion flow by differing amounts. Atomistic scale simulations are employed using NASA supercomputers to study DNA translocation, with the aim to enhance single DNA subunit identification. Compared to protein channels, solid-state nanopores offer a better temporal control of the translocation of DNA and the possibility to easily tune its chemistry to increase the signal resolution. Potential applications for NASA missions, besides real-time genome sequencing include astronaut health, life detection and decoding of various genomes.

Stolc, Viktor↗

NASA NTRS2005

Nanoscale Bioengineering Solutions for Space Exploration the Nanopore Sequencer

Characterization of biological systems at the molecular level and extraction of essential information for nano-engineering design to guide the nano-fabrication of solid-state sensors and molecular identification devices is a computational challenge. The alpha hemolysin protein ion channel is used as a model system for structural analysis of nucleic acids like DNA. Applied voltage draws a DNA strand and surrounding ionic solution through the biological nanopore. The subunits in the DNA strand block ion flow by differing amounts. Atomistic scale simulations are employed using NASA supercomputers to study DNA translocation. with the aim to enhance single DNA subunit identification. Compared to protein channels, solid-state nanopores offer a better temporal control of the translocation of DNA and the possibility to easily tune its chemistry to increase the signal resolution. Potential applications for NASA missions, besides real-time genome sequencing include astronaut health, life detection and decoding of various genomes. http://phenomrph.arc.nasa.gov/index.php

Ioana, Cozmuta↗

DOE OSTI2020

Automated Identification of Molecular Crystals’ Packing Motifs

Packing motifs—patterns in how molecules orient relative to one another in a crystal structure—are an important concept in many subdisciplines of materials science because of correlations observed between specific packing motifs and properties of interest. That said, packing motif data sets have remained small and noisy due to intensive manual labeling processes and insufficient labeling schemes. The most prominent labeling algorithms calculate relative interplanar angles of nearest neighbor molecules to determine the packing motif of a molecular crystal, but this simple approach can fail when neighbors are naively sampled isotropically around the crystal structure. To remedy this issue, here we propose an optimization algorithm, which rotates the molecular crystal structure to find representative molecules that inform the packing motif. We package this algorithm into an automated framework—Autopack—which both optimally rotates the crystal structure and labels the packing motif based on the appropriate neighboring molecules. In this work, we detail the Autopack framework and its performance, which shows improvements compared to previous state-of-the-art labeling methods, providing the first quantitative point of comparison for packing motif labeling algorithms. Furthermore, using Autopack (available at https://ipo.llnl.gov/technologies/software/autopack), we perform the first large-scale study of potential relationships between chemicals’ compositions and packing motifs, which shows that these relationships are more complex than previously hypothesized from studies that used only tens of polycyclic aromatic hydrocarbon molecules. Autopack’s capabilities help pose next steps for crystal engineering research focusing not only on a molecule’s adoption of a specific packing motif but also on new structure–property relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

A rich and bountiful harvest: Key discoveries in plant cell biology

Abstract The field of plant cell biology has a rich history of discovery, going back to Robert Hooke’s discovery of cells themselves. The development of microscopes and preparation techniques has allowed for the visualization of subcellular structures, and the use of protein biochemistry, genetics, and molecular biology has enabled the identification of proteins and mechanisms that regulate key cellular processes. In this review, seven senior plant cell biologists reflect on the development of this research field in the past decades, including the foundational contributions that their teams have made to our rich, current insights into cell biology. Topics covered include signaling and cell morphogenesis, membrane trafficking, cytokinesis, cytoskeletal regulation, and cell wall biology. In addition, these scientists illustrate the pathways to discovery in this exciting research field.

59 BASIC BIOLOGICAL SCIENCES↗