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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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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Measurement of jet fragmentation in Pb+Pb and pp collisions at $\sqrt{s}$$_ {NN}$ = 2.76 TeV with the ATLAS detector at the LHC

The distributions of transverse momentum and longitudinal momentum fraction of charged particles in jets are measured in Pb+Pb and pp collisions with the ATLAS detector at the LHC. The distributions are measured as a function of jet transverse momentum and rapidity. The analysis utilises an integrated luminosity of 0.14 nb -1 of Pb+Pb data and 4.0 pb -1 of pp data collected in 2011 and 2013, respectively, at the same centre-of-mass energy of 2.76 TeV per colliding nucleon pair. The distributions measured in pp collisions are used as a reference for those measured in Pb+Pb collisions in order to evaluate the impact on the internal structure of jets from the jet energy loss of fast partons propagating through the hot, dense medium created in heavy-ion collisions. Modest but significant centrality-dependent modifications of fragmentation functions in Pb+Pb collisions with respect to those in pp collisions are seen. Finally, no significant dependence of modifications on jet p T and rapidity selections is observed except for the fragments with the highest transverse momenta for which some reduction of yields is observed for more forward jets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

HyMARC Seedling: Optimized Hydrogen Adsorbents via Machine Learning and Crystal Engineering

This final report is presented in two parts: In Part 1, the H 2 capacities of a diverse set of 918,734 metal-organic frameworks (MOFs) sourced from 19 databases is predicted via machine learning (ML). Using only 7 structural features as input, ML identifies 8,282 MOFs with the potential to exceed the capacities of state-of-the-art materials. The identified MOFs are predominantly hypothetical compounds having low densities (<0.31 g/cm3) in combination with high surface areas (>5,300 m2/g), void fractions ($0.90), and pore volumes (>3.3 cm3/g). The relative importance of the input features are characterized, and dependencies on the ML algorithm and training set size are quantified. The most important features for predicting H 2 uptake are pore volume (for gravimetric capacity) and void fraction (for volumetric capacity). The ML models are available on the web, allowing for rapid and accurate predictions of the hydrogen capacities of MOFs from limited structural data; the simplest models require only a single crystallographic feature. In part 2, ways to improve the poor powder packing density of MOFs is discussed. More specifically, a strategy that improves packing efficiency and volumetric hydrogen gas storage density dramatically through engineered morphologies and controlled-crystal size distributions is presented that holds promise for maximizing storage capacity for a given MOF. The packing density improvement, demonstrated for the benchmark sorbent MOF-5, leads to a significant enhancement of volumetric hydrogen storage performance relative to commercial MOF-5. System model projections demonstrate that engineering of crystal morphology/size or use of a bimodal distribution of cubic crystal sizes in tandem with system optimization can surpass the 25 g/L volumetric capacity of a typical 700 bar compressed storage system and exceed the DOE targets 2020 volumetric capacity (30 g/L). Finally, a critical link between improved powder packing density and reduced damage upon compaction is revealed leading to sorbents with both high surface area and high density.

08 HYDROGEN↗
DOE OSTI2022

Additively Manufactured Tamper Evident Container

Los Alamos National Laboratory has developed a revolutionary and reliable new tamper evident container (TEC) to monitor and protect the health, security, and distribution of high-value assets, technological advancements, products, materials and more that are critical to the operations of businesses and government organizations. Unlike traditional tamper evident seals, the entire TEC serves as a seal, with encrypted on-board electronics able to continuously monitor and log structural health data including but not limited to force, temperature, pressure, humidity, orientation, radiation, acceleration, or vibration as needed. Analog and encrypted digital boards safely stored inside the TEC permanently record the complete integrity history of the protected items and have the ability to alert the TEC owners or take immediate defensive actions should a disruptive or tamper event take place.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mitochondrial Genomes of the United States Distribution of Gray Fox (Urocyon cinereoargenteus) Reveal a Major Phylogeographic Break at the Great Plains Suture Zone

We examined phylogeographic structure in gray fox (Urocyon cinereoargenteus) across the United States to identify the location of secondary contact zone(s) between eastern and western lineages and investigate the possibility of additional cryptic intraspecific divergences. We generated and analyzed complete mitochondrial genome sequence data from 75 samples and partial control region mitochondrial DNA sequences from 378 samples to investigate levels of genetic diversity and structure through population- and individual-based analyses including estimates of divergence (FST and SAMOVA), median joining networks, and phylogenies. We used complete mitochondrial genomes to infer phylogenetic relationships and date divergence times of major lineages of Urocyon in the United States. Despite broad-scale sampling, we did not recover additional major lineages of Urocyon within the United States, but identified a deep east-west split (~0.8 million years) with secondary contact at the Great Plains Suture Zone and confirmed the Channel Island fox (Urocyon littoralis) is nested within U. cinereoargenteus. Genetic diversity declined at northern latitudes in the eastern United States, a pattern concordant with post-glacial recolonization and range expansion. Beyond the east-west divergence, morphologically-based subspecies did not form monophyletic groups, though unique haplotypes were often geographically limited. Gray foxes in the United States displayed a deep, cryptic divergence suggesting taxonomic revision is needed. Secondary contact at a common phylogeographic break, the Great Plains Suture Zone, where environmental variables show a sharp cline, suggests ongoing evolutionary processes may reinforce this divergence. Follow-up study with nuclear markers should investigate whether hybridization is occurring along the suture zone and characterize contemporary population structure to help identify conservation units. Comparative work on other wide-ranging carnivores in the region should test whether similar evolutionary patterns and processes are occurring.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Magnetic Field Reconstruction for a Realistic Multi-Point, Multi-Scale Spacecraft Observatory

Future in situ space plasma investigations will likely involve spatially distributed observatories comprised of multiple spacecraft, beyond the four and five spacecraft configurations currently in operation. Inferring the magnetic field structure across the observatory, and not simply at the observation points, is a necessary step towards characterizing fundamental plasma processes using these unique multi-point, multi-scale data sets. We propose improvements upon the classic first-order reconstruction method, as well as a second-order method, utilizing magnetometer measurements from a realistic nine-spacecraft observatory. The improved first-order method, which averages over select ensembles of four spacecraft, reconstructs the magnetic field associated with simple current sheets and numerical simulations of turbulence accurately over larger volumes compared to second-order methods or first-order methods using a single regular tetrahedron. Using this averaging method on data sets with fewer than nine measurement points, the volume of accurate reconstruction compared to a known magnetic vector field improves approximately linearly with the number of measurement points.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Assessing Chemical Transformation of Reactive, Interfacial Thin Films Made of End-Tethered Poly(2-vinyl-4,4-dimethyl azlactone) (PVDMA) Chains

Designing thin films or surface scaffolds with an appropriate display of chemical functionality is useful for biomedical applications, sensing platforms, adhesives, and barrier coatings. Relationships between the structural characteristics of model thin films based on reactive poly(2-vinyl-4,4-dimethyl azlactone) (PVDMA) brushes and the amount and distribution of primary amines used to chemically functionalize these layers in situ are quantitatively detailed via neutron reflectometry and compared with results from ellipsometry. After functionalization, the PVDMA brush thickness increases as a result of the primary amines reacting with the azlactone rings. Both techniques show that the extent of functionalization by small-molecule amines depends on the size of the amine, the grafting density of brush chains, and their molecular weight. However, constrained analysis of neutron reflectivity data predicated on that technique’s sensitivity to isotopic substitution and its ability to resolve structure at the nanoscale shows that the extent of functionalization is not accurately represented by the average extent of functionalization determined from ellipsometric thickness: reactive modification is not uniform, even in modestly dense brushes, except when the penetrant is small. In addition, there appears to be a loss of PVDMA chains during functionalization, attributed to chain scission resulting from additional stretching brought about by functionalization. In conclusion, these findings provide unprecedented insight into the alteration of surface properties by reactive modification and broadly support efforts to produce tailored surfaces in which properties such as friction, colloidal stability, adhesion, wettability, and biocompatibility can be modulated in situ by chemical modification.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scalable edge clustering of dynamic graphs via weighted line graphs

Timestamped relational datasets consisting of records (or connections) between pairs of entities are ubiquitous in network science. For applications like peer-to-peer communication, email, various social network interactions, and computer network security, it is useful to organize these records into groups based on how and when they are occurring. Weighted line graphs offer a natural way to model how records are related in such datasets but for large real-world graph topologies, building and utilizing the line graph is prohibitively expensive. Here, we present the framework to cluster the edges of a dynamic graph via the associated line graph that contains two major contributions. The first is a method to work with the line graph implicitly and the second is a distributed scale implementation of an agglomerative hierarchical graph clustering algorithm. We outline a novel hierarchical dynamic graph edge clustering approach that efficiently breaks massive relational datasets into small sets of edges containing events at various timescales. This is in stark contrast to traditional graph clustering algorithms that prioritize highly connected (clique-like) community structures. Our approach relies on constructing a sufficient subgraph of a weighted line graph and applying a hierarchical agglomerative clustering. This approach is related to scalable techniques from spatial clustering, nonlinear-dimension reduction, topological data analysis, and draws particular inspiration from HDBSCAN. As an edge clustering, this method yields an overlapping node clustering. Our algorithm is parallelizable and we demonstrate efficient clustering of a billion-scale, real-world dynamic graph into small edge sets that correlate in topology and time. The entire clustering process for a graph with tens of billions of edges takes just a few minutes of run time on 256 nodes of a distributed compute environment. We argue how the output of the edge clustering is useful for a multitude of data visualization and powerful machine learning tasks, both involving the original massive dynamic graph data and metadata associated with the nodes and edges. Finally, we describe how this approach can be extended to dynamic hypergraphs and dynamic graphs/hypergraphs with unstructured data living on vertices and edges.

Data Analysis↗
DOE OSTI2025

Assessment of thermally driven local structural phase changes in 1⁢𝑇′−MoTe 2

The role of layer disorder is important in establishing the topological phases of MoTe 2 . A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic details of the phase transition. An atomistic level study was conducted to investigate the local structure of the 1⁢𝑇′ and 𝑇 𝑑 phases of MoTe 2 by using the pair distribution function (PDF) technique. While the average structure exhibits an SPT and coexistence of phases as a function of temperature, the local structure showed the suppression of SPT. The sample retained its monoclinic structure at all temperatures in short-range order. A sharp PDF peak observed at short distances indicated a strong atom-atom correlation between the Mo and Te atoms within the Mo octahedra. In addition, a large-box modeling of the PDF data indicated a preferential motion of Te atoms towards 𝑐 axis at all temperatures. Structural defects, such as stacking faults, likely result in the coexistence of phases in the average structure and suppress the local SPT of MoTe 2 . These results are stepping stones to understand the long-debated origins of structural, vibrational, and electronic properties of MoTe 2 and similar transition metal dichalcogenides.

2-dimensional systems↗
DOE OSTI2025

Elastic scattering in the 12 N + 197 Au system at 𝐸 lab = 70 MeV

Halo structure is an interesting exotic configuration developed in some light weakly bound nuclei, where a valence particle orbits a nuclear core. Signatures of halo structure can be observed in the angular distributions of the elastic scattering induced by these nuclei at energies around the Coulomb barrier. There are some well-studied reactions with neutron-rich halo nuclei, such as 6 He and 11 Li . However, the information is scarce on the proton-rich side. Recent works confirm the halo structure in the 8B nuclei but still lack more experimental studies for other proton-halo candidates, such as 12 N and 17 F. In this work, we report experimental data for the elastic scattering of 12 N on 197 Au target at 𝐸 lab = 70 MeV. The 12 N is a proton-rich nucleus with proton separation energy 𝑆 𝑝 = 600 keV, which is higher than the 8 B (𝑆 𝑝 = 137 keV) and almost the same as the 17 F (𝑆 𝑝 = 601 keV). Data were obtained at the Cyclotron Institute of Texas A&M University where the 12 N radioactive beam was produced by the momentum achromatic recoil spectrometer. The calculation of the optical model was used to fit the measured angular distribution for the elastic scattering and to obtain the reaction cross section 𝜎 𝑅 . We also performed continuum discretized coupled-channel calculations to compare with the experimental data. The angular distribution of the elastic cross sections exhibits a suppression of the Fresnel peak. From the fitting of the optical model, we obtain the total reaction cross section, 𝜎 𝑅 = 1269 ± 41 mb. The agreement between the CDCC calculation and the experimental elastic scattering data is limited and the breakdown does not exhaust the measured 𝜎 𝑅 . The resulting reduced reaction cross section 𝜎 Red for 12 N + 197 Au is large and comparable to the one obtained for the 8 B + 208 Pb system. This suggests a strong decoupling of the valence proton from the core because of the low binding energy and a dynamic polarization effect. Here, more research is required to estimate the contribution of core excitation.

Elastic scattering reactions↗
DOE OSTI2021

Magnetic structure, excitations and short-range order in honeycomb Na 2 Ni 2 TeO 6

Na 2 Ni 2 TeO 6 has a layered hexagonal structure with a honeycomb lattice constituted by Ni 2+ and a chiral charge distribution of Na + that resides between the Ni layers. In the present work, the antiferromagnetic transition temperature of Na 2 Ni 2 TeO 6 is confirmed at TN˜ 27 K, and further, it is found to be robust up to 8 T magnetic field and 1.2 GPa external pressure; and, without any frequency-dependence. Slight deviations from nominal Na-content (up to 5%) does not seem to influence the magnetic transition temperature, TN. Isothermal magnetization curves remain almost linear up to 13 T. Our analysis of neutron diffraction data shows that the magnetic structure of Na 2 Ni 2 TeO 6 is faithfully described by a model consisting of two phases described by the commensurate wave vectors vec kc, (0.5 0 0) and (0.5 0 0.5), with an additional short-range order component incorporated in to the latter phase. Consequently, a zig-zag long-range ordered magnetic phase of Ni 2+ results in the compound, mixed with a short-range ordered phase, which is supported by our specific heat data. Theoretical computations based on density functional theory (DFT) predict predominantly in-plane magnetic exchange interactions that conform to a J1-J2-J3 model with a strong J3 term. The computationally predicted parameters lead to a reliable estimate for TN and the experimentally observed zig-zag magnetic structure. A spin wave excitation in Na 2 Ni 2 TeO 6 at E ˜ 5 meV at T = 5 K is mapped out through inelastic neutron scattering experiments, which is reproduced by linear spin wave theory calculations using the J values from our computations. Our specific heat data and inelastic neutron scattering data strongly indicate the presence of short-range spin correlations, at T > TN, stemming from incipient antiferromagnetic clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Determination of excited state molecular structures from time-resolved gas-phase X-ray scattering

We present a comprehensive investigation of a recently introduced method to determine transient structures of molecules in excited electronic states with sub-ångstrom resolution from time-resolved gas-phase scattering signals. The method, which is examined using time-resolved X-ray scattering data measured on the molecule N-methylmorpholine (NMM) at the Linac Coherent Light Source (LCLS), compares the experimentally measured scattering patterns against the simulated patterns corresponding to a large pool of molecular structures to determine the full set of structural parameters. In addition, we examine the influence of vibrational state distributions and find the effect negligible within the current experimental detection limits, despite that the molecules have a comparatively high internal vibrational energy. Here, the excited state structures determined using three structure pools generated using three different computational methods are in good agreement, demonstrating that the procedure is largely independent of the computational chemistry method employed as long as the pool is sufficiently expansive in the vicinity of the sought structure and dense enough to yield good matches to the experimental patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Vibrational theory for monatomic liquids

The construction of the vibration-transit theory of liquid dynamics is being presented in three sequential research reports. The first is on the entire condensed-matter collection of N -atom potential energy valleys and identification of the random valleys as the liquid domain. The present (second) report defines the vibrational Hamiltonian and describes its application to statistical mechanics. The following is a brief list of the major topics treated here. The vibrational Hamiltonian is universal, in that its potential energy is a single 3 N -dimensional harmonic valley. The anharmonic contribution is also treated. The Hamiltonian is calibrated from first-principles calculations of the structural potential and the vibrational frequencies and eigenvectors. Exact quantum-statistical-mechanical functions are expressed in universal equations and are evaluated exactly from vibrational data. Exact classical-statistical-mechanical functions are also expressed in universal equations and are evaluated exactly from a few moments of the vibrational frequency distribution. The complete condensed-matter distributions of these moments are graphically displayed, and their use in statistical mechanics is clarified. In conclusion, the third report will present transit theory, which treats the motion of atoms between the N -atom potential energy valleys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Efficient Delaunay Tessellation through K-D Tree Decomposition

Delaunay tessellations are fundamental data structures in computational geometry. They are important in data analysis, where they can represent the geometry of a point set or approximate its density. The algorithms for computing these tessellations at scale perform poorly when the input data is unbalanced. We investigate the use of k-d trees to evenly distribute points among processes and compare two strategies for picking split points between domain regions. Because resulting point distributions no longer satisfy the assumptions of existing parallel Delaunay algorithms, we develop a new parallel algorithm that adapts to its input and prove its correctness. We evaluate the new algorithm using two late-stage cosmology datasets. The new running times are up to 50 times faster using k-d tree compared with regular grid decomposition. Moreover, in the unbalanced data sets, decomposing the domain into a k-d tree is up to five times faster than decomposing it into a regular grid.

Morozov, Dmitriy↗
DOE OSTI2024

Object Proxy Patterns for Accelerating Distributed Applications

Workflow and serverless frameworks have empowered new approaches to distributed application design by abstracting compute resources. However, their typically limited or one-size-fits-all support for advanced data flow patterns leaves optimization to the application programmer—optimization that becomes more difficult as data become larger. The transparent object proxy, which provides wide-area references that can resolve to data regardless of location, has been demonstrated as an effective low-level building block in such situations. Here we propose three high-level proxy-based programming patterns—distributed futures, streaming, and ownership—that make the power of the proxy pattern usable for more complex and dynamic distributed program structures. We motivate these patterns via careful review of application requirements and describe implementations of each pattern. As a result, we evaluate our implementations through a suite of benchmarks and by applying them in three meaningful scientific applications, in which we demonstrate substantial improvements in runtime, throughput, and memory usage.

Distributed Computing↗
DOE OSTI2023

Cold-cap structure in a slurry-fed electric melter

We report as glass batch is charged into an electric melter, a cold cap forms on the glass melt surface. Heat transfer to the cold cap from the molten glass below and the melter atmosphere above determines the melting rate. A mathematical model of the cold cap and the experimental kinetic data of the feed-to-glass conversion that were collected for several simulated low-activity and high-level waste melter feeds allowed us to develop relationships between the internal structure of the cold cap, its properties, its thickness, and the internal heat transfer. This contribution shows the distribution of major crystalline phases and the cumulative evolution of gases within the cold cap. It also examines the temperature, conversion degree, and heating rate the melter feed is experiencing during the passage through the cold cap and their effects on the cold-cap bottom temperature and morphology, which are important for the computational fluid dynamics simulations of melters.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Simulation of Non-Uniform Electron Beams in the Gyrotron Electron-Optical System

New calculated data on the effect of emission inhomogeneities on the quality of the electron beam, which is formed in an electron-optical system of a gyrotron, have been obtained. The calculations were based on emission current density distributions, which were measured for the different cathodes in the gyrotron of Peter the Great St. Petersburg Polytechnic University. A satisfactory agreement between the experimental and calculated data on the influence of emission nonuniformities on the velocity spread of electrons has been shown. The necessity of considering the real distribution of the emission current density over the cathode surface to determine the main parameters of the electron beam—the velocity and energy spreads of the electrons, spatial structure of the beam, and coefficient of reflection of electrons from the magnetic mirror—has been demonstrated. The maximum level of emission inhomogeneities, which are permissible for effective work of gyrotrons, has been discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Emerging operando and x-ray pair distribution function methods for energy materials development

Our energy needs drive widespread materials research. Advances in materials characterization are critical to this research effort. Using new characterization tools that allow us to probe the atomic structure of energy materials in situ as they operate, we can identify how their structure is linked to their functional properties and performance. These fundamental insights serve as a roadmap to enhance performance in the next generation of advanced materials. In the last decade, developments in synchrotron instrumentation have made the pair distribution function (PDF) method and operando x-ray studies more readily accessible tools capable of providing valuable insights into complex materials systems. Here, the emergence of the PDF method as a versatile structure characterization tool and the further enhancement of this method through developments in operando capabilities and multivariate data analytics are described. These advances in materials characterization are demonstrated by several highlighted studies focused on energy storage in batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Constraints on the Spacetime Variation of the Fine-structure Constant Using DESI Emission-line Galaxies

We present strong constraints on the spacetime variation of the fine-structure constant α using the Dark Energy Spectroscopic Instrument (DESI). In this pilot work, we utilize ∼110,000 galaxies with strong and narrow [O III ] λλ4959, 5007 emission lines to measure the relative variation Δα/α in space and time. The [O III ] doublet is arguably the best choice for this purpose owing to its wide wavelength separation between the two lines and its strong emission in many galaxies. Our galaxy sample spans a redshift range of 0 < z < 0.95, covering half of all cosmic time. We divide the sample into subsamples in 10 redshift bins (Δz = 0.1), and calculate Δα/α for the individual subsamples. The uncertainties of the measured Δα/α are roughly between 2 × 10 −6 and 2 × 10 −5 . We find an apparent α variation with redshift at a level of Δα/α = (2–3) × 10 −5 . This is highly likely to be caused by systematics associated with wavelength calibration, since such small systematics can be caused by a wavelength distortion of 0.002–0.003 Å, which is beyond the accuracy that the current DESI data can achieve. We refine the wavelength calibration using sky lines for a small fraction of the galaxies, but this does not change our main results. We further probe the spatial variation of α in small redshift ranges, and do not find obvious, large-scale structures in the spatial distribution of Δα/α. As DESI is ongoing, we will include more galaxies, and by improving the wavelength calibration, we expect to obtain a better constraint that is comparable to the strongest current constraint.

79 ASTRONOMY AND ASTROPHYSICS↗