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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

The sea of quarks and antiquarks in the nucleon

The quark and gluon structure of the proton has been under intense experimental and theoretical investigation for five decades. Even for the distributions of the well-studied valence quarks, challenges such as the value of the down quark to up quark ratio at high fractional momenta remain. Much of the sea of quark-antiquark pairs emerges from the splitting of gluons and is well described by perturbative evolution in quantum chromodynamics. However, experiments confirm that there is a non-perturbative component to the sea that is not well understood and hitherto has been difficult to calculate with ab initio non-perturbative methods. This non-perturbative structure shows up, perhaps most directly, in the flavor dependence of the sea antiquark distributions. Even though some of the general trends can be reproduced by models, there are features of the data that do not seem to be well described. Conclusively, this article discusses the experimental situation, the status of calculations and models, and the directions where these studies will progress in the near future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Effects of threshold resummation for large-x PDF in large momentum effective theory

Parton distribution functions (PDFs) at large x are challenging to extract from experimental data, yet they are essential for understanding hadron structure and searching for new physics beyond the Standard Model. Within the framework of the large momentum P z expansion of lattice quasi-PDFs, we investigate large x PDFs, where the matching coefficient is factorized into the hard kernel, related to the active quark momentum xP z , and the threshold soft function, associated with the spectator momentum (1 − x)P z . The renormalization group equation of the soft function enables the resummation of the threshold double logarithms α k ln 2k (1 − x), which is crucial for a reliable and controllable calculation of large x PDFs. Our analysis with pion valence PDFs indicates that perturbative matching breaks down when the spectator momentum (1 − x)P z approaches Λ QCD , but remains valid when both xP z and (1 − x)P z are much larger than Λ QCD . Additionally, we incorporate leading renormalon resummation within the threshold framework, demonstrating good perturbative convergence in the region where both spectator and active quark momenta are perturbative scales.

factorization↗
DOE OSTI2021

Crystal Structure of Moganite and Its Anisotropic Atomic Displacement Parameters Determined by Synchrotron X-ray Diffraction and X-ray/Neutron Pair Distribution Function Analyses

The crystal structure of moganite from the Mogán formation on Gran Canaria has been re-investigated using high-resolution synchrotron X-ray diffraction (XRD) and X-ray/neutron pair distribution function (PDF) analyses. Our study for the first time reports the anisotropic atomic displacement parameters (ADPs) of a natural moganite. Rietveld analysis of synchrotron XRD data determined the crystal structure of moganite with the space group I2/a. The refined unit-cell parameters are a = 8.7363(8), b = 4.8688(5), c = 10.7203(9) Å, and β = 90.212(4)°. The ADPs of Si and O in moganite were obtained from X-ray and neutron PDF analyses. The shapes and orientations of the anisotropic ellipsoids determined from X-ray and neutron measurements are similar. The anisotropic ellipsoids for O extend along planes perpendicular to the Si-Si axis of corner-sharing SiO4 tetrahedra, suggesting precession-like movement. Neutron PDF result confirms the occurrence of OH over some of the tetrahedral sites. We postulate that moganite nanomineral is stable with respect to quartz in hypersaline water. The ADPs of moganite show a similar trend as those of quartz determined by single-crystal XRD. In short, the combined methods can provide high-quality structural parameters of moganite nanomineral, including its ADPs and extra OH position at the surface. This approach can be used as an alternative means for solving the structures of crystals that are not large enough for single-crystal XRD measurements, such as fine-grained and nanocrystalline minerals formed in various geological environments.

58 GEOSCIENCES↗
DOE OSTI2024

First Sagittarius A* Event Horizon Telescope Results. VII. Polarization of the Ring

Abstract The Event Horizon Telescope observed the horizon-scale synchrotron emission region around the Galactic center supermassive black hole, Sagittarius A* (Sgr A*), in 2017. These observations revealed a bright, thick ring morphology with a diameter of 51.8 ± 2.3 μas and modest azimuthal brightness asymmetry, consistent with the expected appearance of a black hole with mass M ≈ 4 × 106 M ⊙. From these observations, we present the first resolved linear and circular polarimetric images of Sgr A*. The linear polarization images demonstrate that the emission ring is highly polarized, exhibiting a prominent spiral electric vector polarization angle pattern with a peak fractional polarization of ∼40% in the western portion of the ring. The circular polarization images feature a modestly (∼5%–10%) polarized dipole structure along the emission ring, with negative circular polarization in the western region and positive circular polarization in the eastern region, although our methods exhibit stronger disagreement than for linear polarization. We analyze the data using multiple independent imaging and modeling methods, each of which is validated using a standardized suite of synthetic data sets. While the detailed spatial distribution of the linear polarization along the ring remains uncertain owing to the intrinsic variability of the source, the spiraling polarization structure is robust to methodological choices. The degree and orientation of the linear polarization provide stringent constraints for the black hole and its surrounding magnetic fields, which we discuss in an accompanying publication.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Challenges in solving structures from radiation-damaged tomograms of protein nanocrystals assessed by simulation

Structure-determination methods are needed to resolve the atomic details that underlie protein function. X-ray crystallography has provided most of our knowledge of protein structure, but is constrained by the need for large, well ordered crystals and the loss of phase information. The rapidly developing methods of serial femtosecond crystallography, micro-electron diffraction and single-particle reconstruction circumvent the first of these limitations by enabling data collection from nanocrystals or purified proteins. However, the first two methods also suffer from the phase problem, while many proteins fall below the molecular-weight threshold required for single-particle reconstruction. Cryo-electron tomography of protein nanocrystals has the potential to overcome these obstacles of mainstream structure-determination methods. Here, a data-processing scheme is presented that combines routines from X-ray crystallography and new algorithms that have been developed to solve structures from tomograms of nanocrystals. This pipeline handles image-processing challenges specific to tomographic sampling of periodic specimens and is validated using simulated crystals. The tolerance of this workflow to the effects of radiation damage is also assessed. The simulations indicate a trade-off between a wider tilt range to facilitate merging data from multiple tomograms and a smaller tilt increment to improve phase accuracy. Since phase errors, but not merging errors, can be overcome with additional data sets, these results recommend distributing the dose over a wide angular range rather than using a finer sampling interval to solve the protein structure.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Whisper Use of Nuclear Data Covariances [Slides]

Whisper is statistical analysis code using sensitivity/uncertainty-based methods to determine baseline upper subcritical limit (USL) for nuclear criticality safety. Features of Whisper 1.1 include: GLLS method implemented to compute adjusted covariance based on current benchmark suite (1,100+ ICSBEP models), BLO “low-fidelity” covariance data used (44 energy groups), adjusted covariance is pre-computed and saved, and adjusted cross sections are NOT computed. Potential future efforts include: an extension to include angular distributions in benchmark selection and in GLLS adjustment, a move toward more modern covariance data (ENDF/B-VIII.0) and different group structure, and compute and store adjusted cross sections (trivial).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

The dynamic conformational landscape of the protein methyltransferase SETD8

Elucidating the conformational heterogeneity of proteins is essential for understanding protein function and developing exogenous ligands. With the rapid development of experimental and computational methods, it is of great interest to integrate these approaches to illuminate the conformational landscapes of target proteins. SETD8 is a protein lysine methyltransferase (PKMT), which functions in vivo via the methylation of histone and nonhistone targets. Utilizing covalent inhibitors and depleting native ligands to trap hidden conformational states, we obtained diverse X-ray structures of SETD8. These structures were used to seed distributed atomistic molecular dynamics simulations that generated a total of six milliseconds of trajectory data. Markov state models, built via an automated machine learning approach and corroborated experimentally, reveal how slow conformational motions and conformational states are relevant to catalysis. These findings provide molecular insight on enzymatic catalysis and allosteric mechanisms of a PKMT via its detailed conformational landscape.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

On the Nanoscale Structure of K x Fe 2-y Ch 2 (Ch = S, Se): A Neutron Pair Distribution Function View

Comparative exploration of the nanometer-scale atomic structure of K x Fe 2-y Ch 2 (Ch = S, Se) was performed using neutron total scattering-based atomic pair distribution function (PDF) analysis of 5 K powder diffraction data in relation to physical properties. Whereas K x Fe 2-y Se 2 is a superconductor with a transition temperature of about 32 K, the isostructural sulphide analogue is not, which instead displays a spin glass semiconducting behavior at low temperatures. The PDF analysis explores phase separated and disordered structural models as candidate descriptors of the low temperature data. For both materials, the nanoscale structure is well described by the iron (Fe)-vacancy-disordered K 2 Fe 5-y Ch 5 (I4/m) model containing excess Fe. An equally good description of the data is achieved by using a phase separated model comprised of I4/m vacancy-ordered and I4/mmm components. The I4/mmm component appears as a minority phase in the structure of both K x Fe 2-y Se 2 and K x Fe 2-y S 2 , and with similar contribution, implying that the phase ratio is not a decisive factor influencing the lack of superconductivity in the latter. Comparison of structural parameters of the Fe-vacancy-disordered model indicates that the replacement of selenium (Se) by sulphur (S) results in an appreciable reduction in the Fe-Ch interatomic distances and anion heights, while simultaneously increasing the irregularity of FeCh 4 tetrahedra, suggesting the more significant influence of these factors. Finally, structural features are also compared to the non-intercalated FeSe and FeS parent phases, providing further information for the discussion about the influence of the lattice degrees of freedom on the observed properties in layered iron chalcogenides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Insights into nucleon structure from parton distributions

We review recent progress in understanding the substructure of the nucleon from global QCD analysis of parton distribution functions (PDFs). New high-precision data onW-boson production in p ¯ p collisions have significantly reduced the uncertainty on the d=u PDF ratio at large values of x, indirectly constraining models of the medium modification of bound nucleons. Drell-Yan data from pp and pd scattering reveal new information on the d¯-u¯ asymmetry, clarifying the role of chiral symmetry breaking in the nucleon. In the strange sector, a new chiral SU(3) analysis finds a valence-like component of the strange-quark PDF, giving rise to a nontrivial s- ¯ s asymmetry at moderate x values. We also review recent analyses of charm in the nucleon, which have found conflicting indications of the size of the nonperturbative charm component.

Melnitchouk, Wally↗
DOE OSTI2022

Large-scale homogeneity in the distribution of quasars in the Hercules-Corona Borealis Great Wall region

In light of recent debates on the existence of a gigaparsec-scale structure traced by gamma-ray bursts, namely the Hercules-Corona Borealis Great Wall (HCBGW), we revisit large-scale homogeneity in the spatial distribution of quasars. Our volume-limited sample of quasars in the redshift range 1:6 < z ≤ 2:1, which is constructed from the data release 7 of the Sloan Digital Sky Survey quasar catalogue, covers about half of the suspected HCBGW region. We analyze the sample in two complementary ways: fractal analysis of determining the average scale of homogeneity and friends- of-friends analysis of identifying specific large-scale structures. The quasar distribution on average reaches homogeneity at rh = 136 ± 38h-1 Mpc and the richness and comoving size frequencies of large (> ~ 150h-1 Mpc) quasar groups are consistent with the prediction of homogeneous distribution. These results put constraints on the spatial extent of the HCBGW but do not contradict its existence since our quasar sample does not cover the entire HCBGW region.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

3D Structure from Jlab12 to EIC

Understanding the dynamics of partons in general, and non perturbative sea, in particular, will be crucial for the understanding of strong interactions. Correlations of the spin of the target or/and the momentum and the spin of quarks, combined with final state interactions define the azimuthal distributions of produced particles. Production of correlated hadron pairs, in addition, will play an increasingly important role in the interpretation of pion electroproduction data. Studies of the nucleon structure beyond the traditional leading twist and current fragmentation, provide qualitatively new tools to study the nucleon structure and extension of large x region well covered by JLab, to large Q2 at EIC will be very important in interpretation of the data from JLab. The large acceptance of the EIC combined with clear separation of target and current fragmentation regions will also provide a unique possibility to study the nucleon structure in the target fragmentation region and correlations of target and current fragmentation regions.

Avagyan, Harutyun↗
DOE OSTI2026

Compressive Response and Energy Absorption of Additively Manufactured Elastomers with Varied Simple Cubic Architectures

Additive manufacturing, and particularly the vat photopolymerization process, enables the fabrication of complex geometries at high resolution and small length scales, making it well-suited for fabricating cellular structures (e.g., foams and lattices). Among these, elastomeric cellular structures are of growing interest due to their tunable compliance and energy dissipation. However, comprehensive data on the compressive behavior of these structures remains limited, especially for investigating the structure-property effects from changing the density and distribution of material within the cellular structure. This study explores how the mechanical response of polyurethane-based simple cubic structures changes when varying volume fraction, unit cell length, and unit cell patterning, which have not been systematically investigated previously in additively manufactured elastomers. Increasing volume fraction from 10% to 50% yielded significant changes in compressive stress–strain performance (decreasing strain at 0.5 MPa by 41.6% and increasing energy absorption density by 3962.5%). Although changing the unit cell length between 2.5 and 7 mm in ~30 mm parts did not result in statistically different stress–strain responses, modifying the configuration of struts of different thicknesses across designs with 30% volume fraction altered the stress–strain behavior (differences of 12.5% in strain at 0.5 MPa and 109.4% for energy absorption density). Power law relationships were developed to understand the interactions between volume fraction, unit cell length, and elastic modulus, and experimental data showed strong fits (R 2 > 0.91). These findings enhance the understanding of how multiple structural design aspects influence the performance of elastomeric cellular materials, providing a foundation for informing strategic design of tailorable materials for diverse mechanical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Study of Nuclear Structure Functions at Jefferson Lab

This thesis presents a study of nuclear modification of quark distributions (the EMC effect) using inclusive electron-scattering data from Jefferson Lab Hall C, with emphasis on experiment E12-10-008 (XEM2). The analysis spans nuclei from light to heavy targets and combines measurements at multiple spectrometer settings to constrain EMC ratios over a broad range in Bjorken-x and Q2. A complete analysis framework was developed to extract charge-normalized and efficiency-corrected yields, including detector calibrations, beam-current calibration, density-loss corrections for cryogenic targets, background subtraction, radiative and Coulomb corrections, and systematic studies. Instrumental cross-checks, including HMS–SHMS comparisons and reconstruction studies, show that residual spectrometer differences are predominantly multiplicative in the kinematic region relevant to the EMC analysis. The extracted EMC ratios are broadly consistent with previous measurements while extending coverage across many nuclei. The EMC slope increases from light to heavy nuclei and shows signs of saturation at large A. After accounting for the dominant A dependence, the results are consistent with no isospin dependence, but also consistent with the predicted modification from the isovector model.

Sharda, Abhyuday [Univ. of Tennessee, Knoxville, T↗
DOE OSTI2019

Reverse Monte Carlo modeling for low-dimensional systems

Reverse Monte Carlo (RMC) is one of the commonly used approaches for modeling total scattering data. However, to extend the capability of the RMC method for refining the structure of nanomaterials, the dimensionality and finite size need to be considered when calculating the pair distribution function (PDF). To achieve this, the simulation box must be set up to remove the periodic boundary condition in one, two or three of the dimensions. This then requires a correction to be applied for the difference in number density between the real system and the simulation box. In certain circumstances an analytical correction for the uncorrelated pairings of atoms is also applied. The validity and applicability of our methodology is demonstrated by applying the algorithms to simulate the PDF patterns of carbon systems with various dimensions, and also by using them to fit experimental data of CuO nanoparticles. This alternative approach for characterizing the local structure of nano-systems with the total scattering technique will be made available via the RMCProfile package. The theoretical formulation and detailed explanation of the analytical corrections for low-dimensional systems – 2D nanosheets, 1D nanowires and 0D nanoparticles – is also given.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Calculating the grain boundary inclination of voxelated grain structures using a smoothing algorithm

We have developed a flexible method for calculating the grain boundary (GB) inclinations of voxelated grain structure data using smoothing algorithms. We compared the performance of four algorithms: the linear interpolation, Allen–Cahn, level-set, and vertex algorithms. We assessed their accuracy using 2D and 3D cases with known inclinations. The vertex algorithm provided the best balance between accuracy and efficiency for 2D structures while the linear interpolation algorithm provided the best balance for 3D structures. We compared the GB inclinations calculated using our smoothing method on a 3D high energy X-ray diffraction microscopy (HEDM) dataset to those determined by meshing the GBs. The two approaches determined similar GB plane distributions, though they varied significantly at triple junctions. In conclusion, the smoothing method was demonstrated for two sources of 3D voxelated grain structures: HEDM data and results from Monte Carlo Potts grain growth simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Pristine survey – XVI. The metallicity of 26 stellar streams around the Milky Way detected with the STREAMFINDER in Gaia EDR3

ABSTRACT We use the photometric metallicities provided by the panoramic Pristine survey to study the veracity and derive the metallicities of the numerous stellar streams found by the application of the STREAMFINDER algorithm to the Gaia Early Data Release 3 data. All 26 streams present in Pristine show a clear metallicity distribution function, which provides an independent check of the reality of these structures, supporting the reliability of STREAMFINDER in finding streams and the power of Pristine to measure precise metallicities. We further present six candidate structures with coherent phase-space and metallicity signals that are very likely streams. The majority of studied streams are very metal-poor (14 structures with [Fe/H] < −2.0) and include three systems with [Fe/H] < −2.9 (C-11, C-19, and C-20). These streams could be the closest debris of low-luminosity dwarf galaxies or may have originated from globular clusters of significantly lower metallicity than any known current Milky Way globular cluster. Our study shows that the promise of the Gaia data for Galactic Archeology studies can be substantially strengthened by quality photometric metallicities, allowing us to peer back into the earliest epochs of the formation of our Galaxy and its stellar halo constituents.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Structural and Stratigraphic Controls on Methane Hydrate occurrence and distribution: Gulf of Mexico, Walker Ridge 313 and Green Canyon 955: Final Report

The goal of this project was to determine structural and stratigraphic controls on hydrate occurrence and distribution in Green Canyon (GC) 955 and Walker Ridge (WR) 313 blocks using seismic and well data. Gas hydrate was discovered in these blocks in coarse- and fine-grained sediments during the 2009 Joint Industrial project (JIP) Leg 11 drilling expedition. Although the immediate interest of the exploration community is exclusively hydrate which is present in coarse–grained sediments, factors that control hydrate and free gas distribution in the two blocks and whether coarse and fine-grained hydrate-bearing units are related in any manner, formed the core of this research. The project spanned from 10/01/2012 to 07/31/2016. In the project, in both the leased blocks, the interval spanning the gas hydrate stability zone (GHSZ) was characterized using a joint analysis of sparse Ocean Bottom Seismic (OBS) and dense, surface–towed multichannel seismic (MCS) data. The project team had the luxury of calibrating their results with two well logs. Advance processing methods such as depth migration and full-waveform inversion (FWI) were used for seismic data analysis. Hydrate quantification was achieved through interpretation of the FWI velocity field using appropriate rock physics models at both blocks. The seismic modeling/inversion methodology (common to both GC955 and WR313 blocks) was as follows. First, the MCS data were depth migrated using a P-wave velocity (VP) model constructed using inversion of reflection arrival times of a few (four in both cases) key horizons carefully picked in the OBS data to farthest possible offsets. Then, the resolution of the traveltime VP model was improved to wavelength scale by inverting OBS gathers up to the highest frequency possible (21.75 Hz for GC955 and 17.5 for WR313) using FWI. Finally, the hydrate saturation (or the volume fraction) was estimated at the well location assuming one of the other hydrate morphology (filling the primary or the secondary porosity) was extrapolated out from the wells using the FWI VP as a guide. General outcomes were as follows. First and foremost, an imaging methodology using sparse seismic data, which is easily replicable at other sites with similar datasets, has been demonstrated. The end product of this methodology at both the leased blocks is quantitative estimates of hydrate distribution. Second, at both locations there is strong evidence that the base of the GHSZ, which does not appear as a clear Bottom Simulating Reflection (BSR), manifests in the VP perturbations created by FWI, suggesting that FWI is sensitive to subtle compositional changes in shallow sediments and establishes it as a valuable tool for investigations of hydrate-bearing basins. Third, through joint interpretation of the depth migrated image and the FWI VP model, how structure and stratigraphy jointly determine hydrate and free gas distribution in both blocks could be clearly visualized. The joint interpretation also suggests that the coarse and fine grained hydrate-bearing sediments at both leased are connected. Site specific results, in addition to general results, are as follows. At GC955 the overlying fine-grained hydrate-bearing unit could have been sourced from the underlying hydrate coarse-grained channel-levee complex through a chimney feature. The channel-levee system at GC955 is compartmentalized by faults, of which only a few may be impermeable. Although compartmentalized, the channel-levee system in the GC955 as a whole might be in communication except selected zones. At WR313 the overlying fine-grained fracture-filled hydrate unit appears to be sourced from below the GHSZ. The reason that only a particular fine-grained unit has hydrate, despite having lower porosity that the bounding units, could be the presence of secondary porosity (such as those formed from clay dewatering under compaction). In conclusion, the project was a pioneering effort in in joint analysis of OBS and MCS datasets for advancing the knowledge about a hydrate and free–gas system dynamics using advanced processing methods such as FWI and depth migration. Results obtained in this project can greatly advance the tools and techniques used for delineating specific hydrate prospects. Results obtained in this project can also be seamlessly incorporated into other DOE funded project on modeling the potential productivity and commercial viability of hydrate from sand-dominated reservoirs. The OBS and MCS data in this project were acquired in 2012 (after the JIP II drilling) by the USGS and therefore the results are a posteriori. Nonetheless, the seismic inversion workflow established through this project can be used to generate various what-if quantification scenarios even in absence of logs and serve as a valuable tool for guiding drilling operations. Results from this project can augment other DOE sponsored projects on determining the commercial viability of methane production from the Gulf of Mexico.

03 NATURAL GAS↗
DOE OSTI2023

Detection of open cluster rotation fields from Gaia EDR3 proper motions

Context: Most stars from in groups which with time disperse, building the field population of their host galaxy. In the Milky Way, open clusters have been continuously forming in the disk up to the present time, providing it with stars spanning a broad range of ages and masses. Observations of the details of cluster dissolution are, however, scarce. One of the main difficulties is obtaining a detailed characterisation of the internal cluster kinematics, which requires very high-quality proper motions. For open clusters, which are typically loose groups with tens to hundreds of members, there is the additional difficulty of inferring kinematic structures from sparse and irregular distributions of stars. Aims: Here, we aim to analyse internal stellar kinematics of open clusters, and identify rotation, expansion, or contraction patterns. Methods: We use Gaia Early Data Release 3 (EDR3) astrometry and integrated nested Laplace approximations to perform vector-field inference and create spatio-kinematic maps of 1237 open clusters. The sample is composed of clusters for which individual stellar memberships were already known, thus minimising contamination from field stars in the velocity maps. Projection effects were corrected using EDR3 data complemented with radial velocities from Gaia Data Release 2 and other surveys. Results: We report the detection of rotation patterns in eight open clusters. Nine additional clusters display possible rotation signs. We also observe 14 expanding clusters, with 15 other objects showing possible expansion patterns. Contraction is evident in two clusters, with one additional cluster presenting a more uncertain detection. In total, 53 clusters are found to display kinematic structures. Within these, elongated spatial distributions suggesting tidal tails are found in five clusters. These results indicate that the approach developed here can recover kinematic patterns from noisy vector fields, as those from astrometric measurements of open clusters or other stellar or galactic populations, thus offering a powerful probe for exploring the internal kinematics and dynamics of these types of objects.

79 ASTRONOMY AND ASTROPHYSICS↗