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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The cosmic waltz of Coma Berenices and Latyshev 2 (Group X)

Context. Open clusters (OCs) are fundamental benchmarks where theories of star formation and stellar evolution can be tested and validated. Coma Berenices (Coma Ber) and Latyshev 2 (Group X) are the second and third OCs closest to the Sun, making them excellent targets to search for low-mass stars and ultra-cool dwarfs. In addition, this pair will experience a flyby in 10–16 Myr, making it a benchmark to test pair interactions of OCs. Aims. We aim to analyse the membership, luminosity, mass, phase-space (i.e. positions and velocities), and energy distributions for Coma Ber and Latyshev 2 and test the hypothesis of the mixing of their populations at the encounter time. Methods. We developed a new phase-space membership methodology and applied it to Gaia data. With the recovered members, we inferred the phase-space, luminosity, and mass distributions using publicly available Bayesian inference codes. Then, with a publicly available orbit integration code and members’ positions and velocities, we integrated their orbits 20 Myr into the future. Results. In Coma Ber, we identified 302 candidate members distributed in the core and tidal tails. The tails are dynamically cold and asymmetrically populated. The stellar system called Group X is made of two structures: the disrupted OC Latyshev 2 (186 candidate members) and a loose stellar association called Mecayotl 1 (146 candidate members), and both of them will fly by Coma Ber in 11.3 ± 0.5 Myr and 14.0 ± 0.6 Myr, respectively, and each other in 8.1 ± 1.3 Myr. Conclusions. We study the dynamical properties of the core and tails of Coma Ber and also confirm the existence of the OC Latyshev 2 and its neighbour stellar association Mecayotl 1. Although these three systems will experience encounters, we find no evidence supporting the mixing of their populations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Scattering off molecules far from equilibrium

We report that pump-probe gas phase X-ray scattering experiments, enabled by the development of X-ray free electron lasers, have advanced to reveal scattering patterns of molecules far from their equilibrium geometry. While dynamic displacements reflecting the motion of wavepackets can probe deeply into the reaction dynamics, in many systems, the thermal excitation embedded in the molecules upon optical excitation and energy randomization can create systems that encompass structures far from the ground state geometry. For polyatomic molecular systems, large amplitude vibrational motions are associated with anharmonicity and shifts of interatomic distances, making analytical solutions using traditional harmonic approximations inapplicable. More generally, the interatomic distances in a polyatomic molecule are not independent and the traditional equations commonly used to interpret the data may give unphysical results. Here, we introduce a novel method based on molecular dynamic trajectories and illustrate it on two examples of hot, vibrating molecules at thermal equilibrium. When excited at 200 nm, 1,3-cyclohexadiene (CHD) relaxes on a subpicosecond time scale back to the reactant molecule, the dominant pathway, and to various forms of 1,3,5-hexatriene (HT). With internal energies of about 6 eV, the energy thermalizes quickly, leading to structure distributions that deviate significantly from their vibrationless equilibrium. The experimental and theoretical results are in excellent agreement and reveal that a significant contribution to the scattering signal arises from transition state structures near the inversion barrier of CHD. In HT, our analysis clarifies that previous inconsistent structural parameters determined by electron diffraction were artifacts that might have resulted from the use of inapplicable analytical equations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Beyond the hubble sequence – exploring galaxy morphology with unsupervised machine learning

We explore unsupervised machine learning for galaxy morphology analyses using a combination of feature extraction with a vector-quantized variational autoencoder (VQ-VAE) and hierarchical clustering (HC). We propose a new methodology that includes: (1) consideration of the clustering performance simultaneously when learning features from images; (2) allowing for various distance thresholds within the HC algorithm; (3) using the galaxy orientation to determine the number of clusters. This set-up provides 27 clusters created with this unsupervised learning that we show are well separated based on galaxy shape and structure (e.g. Sérsic index, concentration, asymmetry, Gini coefficient). These resulting clusters also correlate well with physical properties such as the colour–magnitude diagram, and span the range of scaling relations such as mass versus size amongst the different machine-defined clusters. When we merge these multiple clusters into two large preliminary clusters to provide a binary classification, an accuracy of $\sim 87{{\ \rm per\ cent}}$ is reached using an imbalanced data set, matching real galaxy distributions, which includes 22.7 per cent early-type galaxies and 77.3 per cent late-type galaxies. Comparing the given clusters with classic Hubble types (ellipticals, lenticulars, early spirals, late spirals, and irregulars), we show that there is an intrinsic vagueness in visual classification systems, in particular galaxies with transitional features such as lenticulars and early spirals. Based on this, the main result in this work is not how well our unsupervised method matches visual classifications and physical properties, but that the method provides an independent classification that may be more physically meaningful than any visually based ones.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

B/PS bulges in DESI Legacy edge-on galaxies – I. Sample building

ABSTRACT We present the biggest up-to-date sample of edge-on galaxies with boxy/peanut-shaped (B/PS) bulges and X-structures. The sample was prepared using images from the Dark Energy Spectroscopic Instrument (DESI) Legacy catalogue and contains about 2000 galaxies. To find suitable candidates in catalogue, we made the assumption that the residues (original images minus model) of galaxies with B/PS bulges should exhibit a characteristic X-shape. Galaxies with such features were selected by eye and then used as input data for a neural network training, which was applied to a bigger sample of edge-on galaxies. Using the available data and the photometric models from the literature, we investigated the observational and statistical properties of the sample created. Comparing the B/D ratios for galaxies with and without B/PS bulges, we found that the B/D ratio for galaxies from our sample is statistically higher, with typical values in the range ≈0.2–0.5 depending on the decomposition procedure. We studied how the opening angles φ of the X-structure and the length of its rays are distributed in the formed sample and found them to be consistent with previous measurements and predictions from N-body models, e.g. $\varphi \gtrsim 25{^\circ }$, but measured here for a much larger number of galaxies. We found a sharp increase in the B/PS bulge fraction for stellar masses log M⋆ ≳ 10.4, but for edge-on galaxies, which complements the results of previous works. The sample can be used in future work to test various bar models and their relationship with B/PS bulges, as well as to study their stability and evolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A framework to measure the properties of intergalactic metal systems with two-point flux statistics

ABSTRACT The abundance, temperature, and clustering of metals in the intergalactic medium are important parameters for understanding their cosmic evolution and quantifying their impact on cosmological analysis with the Ly α forest. The properties of these systems are typically measured from individual quasar spectra redward of the quasar’s Ly α emission line, yet that approach may provide biased results due to selection effects. We present an alternative approach to measure these properties in an unbiased manner with the two-point statistics commonly employed to quantify large-scale structure. Our model treats the observed flux of a large sample of quasar spectra as a continuous field and describes the one-dimensional, two-point statistics of this field with three parameters per ion: the abundance (column density distribution), temperature (Doppler parameter), and clustering (cloud–cloud correlation function). We demonstrate this approach on multiple ions (e.g. ${\rm C\, \small {\rm IV}}$ , ${\rm Si\, \small {\rm IV}}$ , and ${\rm Mg\, \small {\rm II}}$ ) with early data from the Dark Energy Spectroscopic Instrument (DESI) and high-resolution spectra from the literature. Our initial results show some evidence that the ${\rm C\, \small {\rm IV}}$ abundance is higher than previous measurements and evidence for abundance evolution over time. The first full year of DESI observations will have over an order of magnitude more quasar spectra than this study. In a future paper, we will use those data to measure the growth of clustering and its impact on the Ly α forest, as well as test other DESI analysis infrastructure such as the pipeline noise estimates and the resolution matrix.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Crystallographic variant mapping using precession electron diffraction data

In this work, we developed three methods to map crystallographic variants of samples at the nanoscale by analyzing precession electron diffraction data using a high-temperature shape memory alloy and a VO2 thin film on sapphire as the model systems. The three methods are (I) a user-selecting-reference pattern approach, (II) an algorithm-selecting-reference-pattern approach, and (III) a k-means approach. In the first two approaches, Euclidean distance, Cosine, and Structural Similarity (SSIM) algorithms were assessed for the diffraction pattern similarity quantification. We demonstrated that the Euclidean distance and SSIM methods outperform the Cosine algorithm. We further revealed that the random noise in the diffraction data can dramatically affect similarity quantification. Denoising processes could improve the crystallographic mapping quality. With the three methods mentioned above, we were able to map the crystallographic variants in different materials systems, thus enabling fast variant number quantification and clear variant distribution visualization. The advantages and disadvantages of each approach are also discussed. We expect these methods to benefit researchers who work on martensitic materials, in which the variant information is critical to understand their properties and functionalities.

Crystallographic variant mapping↗
DOE OSTI2020

A volumetric framework for quantum computer benchmarks

We propose a very large family of benchmarks for probing the performance of quantum computers. We call them volumetric benchmarks (VBs) because they generalize IBM's benchmark for measuring quantum volume \cite{Cross18}. The quantum volume benchmark defines a family of square circuits whose depth d and width w are the same. A volumetric benchmark defines a family of rectangular quantum circuits, for which d and w are uncoupled to allow the study of time/space performance trade-offs. Each VB defines a mapping from circuit shapes — ( w , d ) pairs — to test suites C ( w , d ) . A test suite is an ensemble of test circuits that share a common structure. The test suite C for a given circuit shape may be a single circuit C , a specific list of circuits { C 1 … C N } that must all be run, or a large set of possible circuits equipped with a distribution P r ( C ) . The circuits in a given VB share a structure, which is limited only by designers' creativity. We list some known benchmarks, and other circuit families, that fit into the VB framework: several families of random circuits, periodic circuits, and algorithm-inspired circuits. The last ingredient defining a benchmark is a success criterion that defines when a processor is judged to have ``passed'' a given test circuit. We discuss several options. Benchmark data can be analyzed in many ways to extract many properties, but we propose a simple, universal graphical summary of results that illustrates the Pareto frontier of the d vs w trade-off for the processor being benchmarked.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Staying Competitive in Clean Manufacturing: Insights on Barriers from Industry Interviews

While industrial emissions research has historically focused on energy-intensive sectors like steel, cement, and chemicals, this study addresses a critical gap by examining barriers across all the manufacturing industry in the U.S. Sectors like food processing, retail, plastics, and transportation face unique challenges distinct from heavy industry, operating on thin margins with limited bargaining power while experiencing heightened consumer and stakeholder pressure for improved environmental responsibility. Through structured interview data collection process and using quantitative ratings and qualitative analysis, this research identifies and categorizes emission reduction barriers across four key themes: financial, technical, organizational, and regulatory. Unlike energy-intensive industries that may pursue hydrogen or carbon capture technologies, discrete manufacturing industry like automotive, electrical and electronics, and machine manufacturers typically focus on energy efficiency, electrification of thermal processes, and alternate fuel switching, solutions better aligned with their lower-temperature processes and distributed facility profiles. The study’s primary contribution lies in documenting specific barrier manifestations within organizations and identifying proven mitigation strategies that companies have successfully implemented or observed among peers.

business competitiveness↗
DOE OSTI2020

Distributed gather/scatter operations across a network of memory nodes

Devices, methods, and systems for distributed gather and scatter operations in a network of memory nodes. A responding memory node includes a memory; a communications interface having circuitry configured to communicate with at least one other memory node; and a controller. The controller includes circuitry configured to receive a request message from a requesting node via the communications interface. The request message indicates a gather or scatter operation, and instructs the responding node to retrieve data elements from a source memory data structure and store the data elements to a destination memory data structure. The controller further includes circuitry configured to transmit a response message to the requesting node via the communications interface. The response message indicates that the data elements have been stored into the destination memory data structure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Validation of Hadron Mass Correction Schemes in Deep Inelastic Scattering at Low Energy Transfer

One method of describing the quark-gluon of the structure proton relies on factorizing its cross-section into a process-dependent short distance element and an independent long distance element that quantifies the quark and gluon momentum distributions within the proton. This research focuses on validating the kinematic range at which factorization theorems still accurately describe the cross-section, in particular for events that simulate scattering on large momentum quarks, that are sensitive to the details of the color mechanism. In this regime, effects which otherwise scale away at large energies, become non-negligible at low energies. The goal of this research is to assess the viability of an extended version of ?collinear factorization? recently proposed by J. Guerrero and A. Accardi, which includes kinematic corrections at quark level, known as ?hadron mass corrections?, to account for the masses of the quarks and the target. To accomplish this, deep inelastic scattering events are simulated using a realistic model of deep inelastic scattering, in which one may analytically calculate both the structure functions and the quark distribution functions. These simulated experiments are then used to test the viability of the proposed factorization theorem by fitting the quark distributions and comparing these to the analytically calculable ones. It is found that the viability of hadron mass corrections in low energy scattering experiments, such as those at Jefferson Lab, extends beyond the kinematic range suggested by analytic calculations alone, provided that residual higher twist corrections are simultaneously fitted to the data.

Krause, Andrew↗
DOE OSTI2017

Crystal chemical characterization of mullite-type aluminum borate compounds

Al-rich aluminum borates were prepared by different synthesis routes using various Al/B ratios, characterized by diffraction methods, spectroscopy and prompt gamma activation analysis. The {sup 11}B NMR data show a small amount of BO{sub 4} species in all samples. The chemical analysis indicates a trend in the Al/B ratio instead of a fixed composition. Both methods indicate a solid solution Al{sub 5−x}B{sub 1+x}O{sub 9} where Al is substituted by B in the range of 1–3%. The structure of B-rich Al{sub 4}B{sub 2}O{sub 9} (C2/m, a=1488 pm, b=553 pm, c=1502 pm, ß=90.6°), was re-investigated by electron diffraction methods, showing that structural details vary within a crystallite. In most of the domains the atoms are orderly distributed, showing no signal for the postulated channel oxygen atom O5. The absence of O5 is supported by density functional theory calculations. Other domains show a probable disordered configuration of O5 and O10, indicated by diffuse scattering along the b direction. - Graphical abstract: Projections of three-dimensional electron diffraction space of Al{sub 4}B{sub 2}O{sub 9} along the main directions. - Highlights: • The crystal structure of Al{sub 4}B{sub 2}O{sub 9} was re-evaluated. • Structural details vary among different crystals and inside Al{sub 4}B{sub 2}O{sub 9} crystallites. • Diffuse scattering indicate a probable disordered configuration of O5 and O10. • A solid solution series for Al{sub 5−x}B{sub x}O{sub 9} is indicated by PGAA and NMR spectroscopy. • The presence of BO{sub 4} groups is confirmed by {sup 11}B MAS NMR spectroscopy for Al{sub 5−x}B{sub 1+x}O{sub 9}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

The initial appraisal of buried DAS system in CO2CRC Otway Project: the comparison of buried standard fibre-optic and helically wound cables using 2D imaging

This study aims to assess the ability of shallow distributed acoustic sensing (DAS) to serve as a cost-effective seismic sensor array for permanent monitoring applications. To this end, as part of the CO2CRC seismic monitoring program, a fibre-optic DAS array was deployed alongside a permanently buried geophone array at the Otway Project site (Victoria, Australia). The DAS array consisted of a standard commercially available tactical fibre-optic cable, which was deployed in 0.8m deep trenches. A custom-designed helically wound (HW) cable was also deployed in one of the DAS trenches for comparison of the cable designs. Simultaneous acquisition of the seismic data was carried out using 3000 vibroseis source points and geophones, DAS standard and HW cables. For initial assessment of the seismic images acquired with DAS and to compare different cable designs, preliminary 2D seismic reflection processing is conducted on both DAS cables and geophone data along a single 2D line. The geophone data processing guided processing of the DAS data. Several shallow structures (100-450ms) and some important reflectors at 450-600ms are observed on the final DAS images. Comparison of the two different DAS cable types demonstrated that seismic imaging would benefit DAS technology. However, the benefit of utilising HW cable is modest compared with the standard cable. The workflows and results of this study pave the way for processing of the 3D seismic data set acquired with the DAS array, as well as further detailed analysis of the DAS cables and the system itself.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

A Hierarchical Local Electricity Market for a DER-rich Grid Edge

We report with increasing penetration of distributed energy resources (DER) in the distribution system, it is critical to design market structures that enable smooth integration of DERs. A hierarchical local electricity market (LEM) structure is proposed in this paper with a secondary market (SM) at the lower level representing secondary feeders and a primary market (PM) at the upper level, representing primary feeders, in order to effectively use DERs to increase grid efficiency and resilience. The lower level SM enforces budget, power balance, and flexibility constraints and accounts for costs related to consumers, such as their disutility, flexibility limits, and commitment reliability, while the upper level PM enforces grid physics constraints such as power balance and capacity limits, and also minimizes line losses. The hierarchical LEM is extensively evaluated using a modified IEEE-123 bus with high DER penetration, with each primary feeder consisting of at least three secondary feeders. Data from a GridLAB-D model is used to emulate realistic power injections and load profiles over the course of 24 hours. The performance of the LEM is illustrated by delineating the family of power-injection profiles across the primary and secondary feeders as well as corresponding local electricity tariffs that vary across the distribution grid. Through numerical simulations, the hierarchical LEM is shown to improve the efficiency of the market in terms of lowering overall costs, including both the distribution-level locational marginal prices (d-LMP) as well as retail tariffs paid by customers. Together, it represents an overall framework for a Distribution System Operator (DSO) who can provide the oversight for the entire LEM.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal–Organic Frameworks

Chemically functionalized series of metal–organic frameworks (MOFs), with subtle differences in local structure but divergent properties, provide a valuable opportunity to explore how local chemistry can be coupled to long-range structure and functionality. Using in situ synchrotron X-ray total scattering, with powder diffraction and pair distribution function (PDF) analysis, we investigate the temperature dependence of the local- and long-range structure of MOFs based on NU-1000, in which Zr 6 O 8 nodes are coordinated by different capping ligands (H 2 O/OH, Cl – ions, formate, acetylacetonate, and hexafluoroacetylacetonate). We show that the local distortion of the Zr 6 nodes depends on the lability of the ligand and contributes to a negative thermal expansion (NTE) of the extended framework. Using multivariate data analyses, involving non-negative matrix factorization (NMF), we demonstrate a new mechanism for NTE: progressive increase in the population of a smaller, distorted node state with increasing temperature leads to global contraction of the framework. The transformation between discrete node states is noncooperative and not ordered within the lattice, i.e., a solid solution of regular and distorted nodes. Density functional theory calculations show that removal of ligands from the node can lead to distortions consistent with the Zr···Zr distances observed in the experiment PDF data. Control of the node distortion imparted by the nonlinker ligand in turn controls the NTE behavior. Furthermore, these results reveal a mechanism to control the dynamic structure of MOFs based on local chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Novel functional and distributed approaches to data analysis available in ROOT

The bright future of particle physics at the Energy and Intensity frontiers poses exciting challenges to the scientific software community. The traditional strategies for processing and analyzing data are evolving in order to (i) offer higher-level programming model approaches and (ii) exploit parallelism to cope with the ever increasing complexity and size of the datasets. This contribution describes how the ROOT framework, a cornerstone of software stacks dedicated to particle physics, is preparing to provide adequate solutions for the analysis of large amount of scientific data on parallel architectures. The functional approach to parallel data analysis provided with the ROOT TDataFrame interface is then characterized. The design choices behind this new interface are described also comparing with other widely adopted tools such as Pandas and Apache Spark. The programming model is illustrated highlighting the reduction of boilerplate code, composability of the actions and data transformations as well as the capabilities of dealing with different data sources such as ROOT, JSON, CSV or databases. Details are given about how the functional approach allows transparent implicit parallelization of the chain of operations specified by the user. The progress done in the field of distributed analysis is examined. In particular, the power of the integration of ROOT with Apache Spark via the PyROOT interface is shown. In addition, the building blocks for the expression of parallelism in ROOT are briefly characterized together with the structural changes applied in the building and testing infrastructure which were necessary to put them in production.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Partonic structure of neutral pseudoscalars via two photon transition form factors

Here, the γγ* → η c,b transition form factors are computed using a continuum approach to the two valence-body bound-state problem in relativistic quantum field theory, and thereby unified with equivalent calculations of electromagnetic pion elastic and transition form factors. The resulting γγ* → η c form factor, G ηc (Q 2 ), is consistent with available data; significantly, at accessible momentum transfers, Q 2 G ηc (Q 2 ) lies well below its conformal limit. These observations confirm that the leading-twist parton distribution amplitudes of heavy-heavy bound states are compressed relative to the conformal limit. A clear understanding of the distribution of valence quarks within mesons thus emerges, a picture which connects Goldstone modes, built from the lightest quarks in nature, with systems containing the heaviest valence quarks that can now be studied experimentally, and highlights basic facts about manifestations of mass within the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Entanglement as a Probe of Hadronization

Recently, it was discovered that the proton structure at high energies exhibits maximal entanglement. This leads to a simple relation between the proton’s parton distributions and the entropy of hadrons produced in high-energy inelastic interactions, which has been experimentally confirmed. In this Letter, we extend this approach to the production of jets. Here, the maximal entanglement predicts a relation between the jet fragmentation function and the entropy of hadrons produced in jet fragmentation. We test this relation using the ATLAS Collaboration data on jet production at the Large Hadron Collider, and find a good agreement between the prediction based on maximal entanglement within the jet and the data. This study represents the first use of a quantum entanglement framework in an experimental study of the hadronization process, offering a new perspective on the transition from perturbative to nonperturbative QCD. Our results open the door to a more comprehensive understanding of the quantum nature of hadronization.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

TAIGA Gamma Observatory: Status and Prospects

Over the past few years, the TAIGA (Tunka Advanced Instrument for cosmic ray physics and Gamma-ray Astronomy) observatory has been being deployed in the Tunka Valley, Republic of Buryatia. It is designed for studying gamma rays of energy above 30 TeV and performing searches for sources of galactic cosmic rays with energies in the vicinity of 1 PeV, which is an energy region around the classic knee in the cosmic-ray energy spectrum. The first phase of the observatory will be situated at a distance of about 50 km from Lake Baikal at the site of the Tunka-133 array. The TAIGA gamma observatory will include a network of 500 wide-angle (0.6 sr) Cherenkov detectors (TAIGA-HiSCORE array) and up to 16 atmospheric Cherenkov telescopes (ACT) designed for analyzing the EAS images (imaging atmospheric Cherenkov telescopes, or IACT) and positioned within an area of 5 km{sup 2}. The observatory will also include muon detectors of total area 2000 m{sup 2} distributed over an area of 1 km{sup 2}. Within the next three years, it is planned to enhance the area of the TAIGA-HiSCORE array by a factor of four—from 0.25 km{sup 2} to 1 km{sup 2}; to supplement the existing IACT with two new ones; and to deploy new muon detectors with a total coverage of 200 m{sup 2}. The structure of the new observatory is described along with the data analysis techniques used. The most interesting physical results are presented, and the research program for the future is discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗