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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Simulations of axion minihalos

The axion, motivated as a solution to the strong CP problem, is also a viable dark matter candidate. The axion field takes random values in causally disconnected regions if the symmetry breaking that establishes the particle occurs after inflation, leading to white-noise density fluctuations at low wave numbers and forming dense minihalos with sub-planetary masses subsequently. There have been two recent proposals that appear capable of testing this scenario, namely using pulsar timing arrays and studying cosmological microlensing caustics. Motivated by these proposals, we use N-body simulations to study the formation of substructures from white-noise density fluctuations. The density profiles of our relaxed axion minihalos can be described by the Navarro–Frenk–White profile, and the minihalos’ concentration number agrees well with a simple, physically-motivated model. We develop a semi-analytic formula to fit the mass function from our simulation, which agrees broadly at different redshifts and only differs at factor of two level from classic halo mass functions. This analytic mass function allows us to consider uncertainties in the post-inflation axion scenario, as well as extrapolate our high-redshift simulations results to the present. Our work estimates the present-day abundance of axion substructures, as is necessary for predicting their effect on cosmological microlensing caustics and pulsar timing. Our calculations suggest that if pulsar timing and microlensing probes can reach recent sensitivity forecasts, they may be sensitive to the post-inflation axion dark matter scenario, even when accounting for uncertainties pertaining to axion strings. For pulsar timing, the most significant caveat is whether axion minihalos are disrupted by stars, which our estimates show is mildly important at the most relevant masses. In conclusion, as our gravitational simulations are scale invariant, the results can be extended to models where the dark matter is comprised of other axion-like particles and even clusters of primordial black holes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Study of the decay D s + → π + π + π - η and observation of the W -annihilation decay D s + → a 0 ( 980 ) + ρ 0

The decay $D^+_s$ → $π^+π^+π^-η$ is observed for the first time, using e + e - collision data corresponding to an integrated luminosity of 6.32 fb -1 collected by the BESIII detector at center-of-mass energies between 4.178 and 4.226 GeV. The absolute branching fraction for this decay is measured to be $\mathscr{B}$($D^+_s$ → $π^+π^+π^-η$) = (3.12 ± 0.13 stat ± 0.90 syst )%. The first amplitude analysis of this decay reveals the substructures in $D^+_s$ → $π^+π^+π^-η$ nd determines the relative fractions and the phases among these substructures. The dominant intermediate process is $D^+_s$ → $a_1$(1260) + $η,a_1$(1260) + → ρ(770) 0 $π^+$ with a branching fraction of (1.73 ± 0.14 stat ±0.08 syst )%. We also observe the W-annihilation process $D^+_s$ → $a_0$(980) + ρ(770) 0 , $a_0$(980) + → $π^+η$ with a branching fraction of (0.21 ± 0.08 stat ± 0.05 syst )%, which is larger than the branching fractions of other measured pure W-annihilation decays by 1 order of magnitude.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Constraining the dark matter contribution of $\gamma$ rays in clusters of galaxies using Fermi -LAT data

Clusters of galaxies are the largest gravitationally bound systems in the Universe. Their dynamics are dominated by dark matter (DM), which makes them among the best targets for indirect DM searches. We analyze 12 years of data collected by the Fermi Large Area Telescope (Fermi-LAT) in the direction of 49 clusters of galaxies selected for their proximity to the Earth and their high x-ray flux, which makes them the most promising targets. We first create physically motivated models for the DM density around each cluster considering different assumptions for the substructure distribution. Then we perform a combined search for a $\gamma$-ray signal in the Fermi-LAT data between 500 MeV and 1 TeV. We find a signal of $\gamma$ rays potentially associated with DM that is at a statistical significance of 2.5⁢σ-3.0⁢σ when considering a slope for the subhalo mass distribution α =1.9 and minimum mass of M min =10 -6⁢ M ⊙ . The best-fit DM mass and annihilation cross sections for a b⁢$\overline{b}$ annihilation channel are m X =40–60 GeV and $\langle$σ⁢ν$\rangle$=(2–4)×10 -25 cm 3 /s. When we consider α =2.0 and M min =10 -9⁢ M ⊙ , the best fit of the cross section reduces to $\langle$σ⁢ν$\rangle$=(4–10)×10 -26 cm 3 /s. For both DM substructure models there is a tension between the values of $\langle$σ⁢ν$\rangle$ that we find and the upper limits obtained with the nondetection of a $\gamma$-ray flux from Milky Way dwarf spheroidal galaxies. In conclusion, this signal is thus more likely associated with $\gamma$ rays produced in the intracluster region by cosmic rays colliding with gas and photon fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Gamma rays and neutrinos from dark matter annihilation in galaxy clusters

The {gamma}-ray and neutrino emissions from dark matter (DM) annihilation in galaxy clusters are studied. After about one year of operation of Fermi-LAT, several nearby clusters are reported with stringent upper limits of GeV {gamma}-ray emission. We use the Fermi-LAT upper limits of these clusters to constrain the DM model parameters. We find that the DM model distributed with substructures predicted in cold DM scenario is strongly constrained by Fermi-LAT {gamma}-ray data. Especially for the leptonic annihilation scenario which may account for the e{sup {+-}}excesses discovered by PAMELA/Fermi-LAT/HESS, the constraint on the minimum mass of substructures is of the level 10{sup 2}-10{sup 3} M{sub {center_dot},} which is much larger than that expected in the cold DM picture, but is consistent with a warm DM scenario. We further investigate the sensitivity of neutrino detections of the clusters by IceCube. It is found that neutrino detection is much more difficult than {gamma}-rays. Only for very heavy DM ({approx}10 TeV) together with a considerable branching ratio to line neutrinos the neutrino sensitivity is comparable with that of {gamma}-rays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Searches for dark matter subhaloes with wide-field Cherenkov telescope surveys

The presence of substructures in dark matter haloes is an unavoidable consequence of the cold dark matter paradigm. Indirect signals from these objects have been extensively searched for with cosmic rays and {gamma} rays. At first sight, Cherenkov telescopes seem not very well suited for such searches, due to their small fields of view and the random nature of the possible dark matter substructure positions in the sky. However, with long enough exposure and an adequate observation strategy, the very good sensitivity of this experimental technique allows us to constrain particle dark matter models. We confront here the sensitivity map of the HESS experiment built out of their Galactic scan survey to the state-of-the-art cosmological N-body simulation Via Lactea II. We obtain competitive constraints on the annihilation cross section, at the level of 10{sup -24}-10{sup -23} cm{sup 3} s{sup -1}. The results are extrapolated to the future Cherenkov Telescope Array, in the cases of a Galactic plane survey and of an even wider extragalactic survey. In the latter case, it is shown that the sensitivity of the Cherenkov Telescope Array will be sufficient to reach the most natural particle dark matter models.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Revealing the dark matter halo with axion direct detection

The next generation of axion direct-detection experiments may rule out or confirm axions as the dominant source of dark matter. Here we develop a general likelihood-based framework for studying the time-series data at such experiments, with a focus on the role of dark matter astrophysics, to search for signatures of the QCD axion or axionlike particles. Here we illustrate how in the event of a detection the likelihood framework may be used to extract measures of the local dark matter phase-space distribution, accounting for effects such as annual modulation and gravitational focusing, which is the perturbation to the dark matter phase-space distribution by the gravitational field of the Sun. Moreover, we show how potential dark matter substructure, such as cold dark matter streams or a thick dark disk, could impact the signal. For example, we find that when the bulk dark matter halo is detected at 5σ global significance, the unique time-dependent features imprinted by the dark matter component of the Sagittarius stream, even if only a few percent of the local dark matter density, may be detectable at ~2σ significance. A corotating dark disk, with lag speed ~50 km/s, that is ~20% of the local dark matter density could dominate the signal, while colder but as-of-yet unknown substructure may be even more important. Our likelihood formalism, and the results derived with it, are generally applicable to any time-series-based approach to axion direct detection.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Using SAD data in Phaser

SAD data can be used in Phaser to solve novel structures, supplement molecular-replacement phase information or identify anomalous scatterers from a final refined model. Phaser is a program that implements likelihood-based methods to solve macromolecular crystal structures, currently by molecular replacement or single-wavelength anomalous diffraction (SAD). SAD phasing is based on a likelihood target derived from the joint probability distribution of observed and calculated pairs of Friedel-related structure factors. This target combines information from the total structure factor (primarily non-anomalous scattering) and the difference between the Friedel mates (anomalous scattering). Phasing starts from a substructure, which is usually but not necessarily a set of anomalous scatterers. The substructure can also be a protein model, such as one obtained by molecular replacement. Additional atoms are found using a log-likelihood gradient map, which shows the sites where the addition of scattering from a particular atom type would improve the likelihood score. An automated completion algorithm adds new sites, choosing optionally among different atom types, adds anisotropic B-factor parameters if appropriate and deletes atoms that refine to low occupancy. Log-likelihood gradient maps can also identify which atoms in a refined protein structure are anomalous scatterers, such as metal or halide ions. These maps are more sensitive than conventional model-phased anomalous difference Fouriers and the iterative completion algorithm is able to find a significantly larger number of convincing sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, we describe algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment. A simple theoretical framework [Terwilliger et al. (2016), Acta Cryst. D 72 , 346–358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. The phenix.plan_sad_experiment tool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimate the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. The phenix.scale_and_merge tool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and the phenix.anomalous_signal tool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Feature-Based Analysis of Plasma-Based Particle Acceleration Data

Plasma-based particle accelerators can produce and sustain thousands of times stronger acceleration fields than conventional particle accelerators, providing a potential solution to the problem of the growing size and cost of conventional particle accelerators. To facilitate scientific knowledge discovery from the ever growing collections of accelerator simulation data generated by accelerator physicists to investigate next-generation plasma-based particle accelerator designs, we describe a novel approach for automatic detection and classification of particle beams and beam substructures due to temporal differences in the acceleration process, here called acceleration features. The automatic feature detection in combination with a novel visualization tool for fast, intuitive, query-based exploration of acceleration features enables an effective top-down data exploration process, starting from a high-level, feature-based view down to the level of individual particles. We describe the application of our analysis in practice to analyze simulations of single pulse and dual and triple colliding pulse accelerator designs, and to study the formation and evolution of particle beams, to compare substructures of a beam and to investigate transverse particle loss.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

OpenFAST Modeling of the T-Omega Wind Floating Offshore Wind Turbine System

To reduce the cost of offshore wind energy through a more efficient design of the floating support structure, T-Omega Wind developed a novel lightweight and shallow-draft platform concept that aims to achieve a wave-following behavior without resonance amplification. The rotor and generator are carried by four tower legs with each leg supported by a shallow-draft float at the base. In preparation for a more detailed analysis, a coupled aero-hydro-elastic model of the proposed concept is developed in OpenFAST. The detailed modeling approach is presented, including a novel application of the SubDyn substructure dynamics module of OpenFAST to approximate the loads on the axle tube at the tower top from the rotor hub bearings. Preliminary results obtained with the OpenFAST model by rigidifying the substructure and blades indicate that the original sizing of the design can lead to large hub acceleration in the axial/surge and pitch directions due to platform-pitch motion. The high axial acceleration also potentially leads to large bending moments in the four tower legs. To address these issues, an updated design is developed with, among other changes, increased float spacing at the tower base and improved shear-transmitting geometry of the tower legs. The new design suggests significantly reduced extreme hub accelerations under the same conditions even with structural flexibility and will be further analyzed in the future through full aero-hydro-servo-elastic simulations.

FOWT↗
DOE OSTI2015

SU-E-J-100: The Combination of Deformable Image Registration and Regions-Of-Interest Mapping Technique to Accomplish Accurate Dose Calculation On Cone Beam Computed Tomography for Esophageal Cancer

Purpose: We introduce a new method combined with the deformable image registration (DIR) and regions-of-interest mapping (ROIM) technique to accurately calculate dose on daily CBCT for esophageal cancer. Methods: Patients suffered from esophageal cancer were enrolled in the study. Prescription was set to 66 Gy/30 F and 54 Gy/30 F to the primary tumor (PTV66) and subclinical disease (PTV54) . Planning CT (pCT) were segmented into 8 substructures in terms of their differences in physical density, such as gross target volume (GTV), venae cava superior (SVC), aorta, heart, spinal cord, lung, muscle and bones. The pCT and its substructures were transferred to the MIM software to readout their mean HU values. Afterwards, a deformable planning CT to daily KV-CBCT image registration method was then utilized to acquire a new structure set on CBCT. The newly generated structures on CBCT were then transferred back to the treatment planning system (TPS) and its HU information were overridden manually with mean HU values obtained from pCT. Finally, the treatment plan was projected onto the CBCT images with the same beam arrangements and monitor units (MUs) to accomplish dose calculation. Planning target volume (PTV) and organs at risk (OARs) from both of the pCT and CBCT were compared to evaluate the dose calculation accuracy. Results: It was found that the dose distribution in the CBCT showed little differences compared to the pCT, regardless of whether PTV or OARs were concerned. Specifically, dose variation in GTV, PTV54, PTV66, SVC, lung and heart were within 0.1%. The maximum dose variation was presented in the spinal cord, which was up to 2.7% dose difference. Conclusion: The proposed method combined with DIR and ROIM technique to accurately calculate dose distribution on CBCT for esophageal cancer is feasible.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

Catalysis and Sulfa Drug Resistance in Dihydropteroate Synthase

The sulfonamide antibiotics inhibit dihydropteroate synthase (DHPS), a key enzyme in the folate pathway of bacteria and primitive eukaryotes. However, resistance mutations have severely compromised the usefulness of these drugs. We report structural, computational, and mutagenesis studies on the catalytic and resistance mechanisms of DHPS. By performing the enzyme-catalyzed reaction in crystalline DHPS, we have structurally characterized key intermediates along the reaction pathway. Results support an S{sub N}1 reaction mechanism via formation of a novel cationic pterin intermediate. We also show that two conserved loops generate a substructure during catalysis that creates a specific binding pocket for p-aminobenzoic acid, one of the two DHPS substrates. This substructure, together with the pterin-binding pocket, explains the roles of the conserved active-site residues and reveals how sulfonamide resistance arises.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

The Influence of Relative Content of a Metal Component in a Dielectric Matrix on the Formation and Dimensions of Cobalt Nanocrystallites in Co{sub x}(MgF{sub 2}){sub 100 –} {sub x} Film Composites

The influence of relative content of a metal component on the phase composition and substructure of Co{sub x}(MgF{sub 2}){sub 100 –} {sub x} in a wide range of x = 16–63 at % is studied by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and infrared (IR) spectroscopy. The layers of nanocomposite with a micron thickness have been obtained by the ion-beam sputtering of the target in the argon environment. The results reveal that the relative metal cobalt content in the MgF{sub 2} dielectric matrix strongly affects the phase composition and substructure of nanocomposites. With a lower content of cobalt, it is in the amorphous state in the form of clusters in the MgF{sub 2} nanocrystalline matrix. An increase of cobalt content to x = 29 at % on a sitall substrate and to x = 42 at % on a glass substrate in the X-ray amorphous MgF{sub 2} dielectric matrix leads to the formation of cobalt nanocrystals with a hexagonal crystallographic system, whose sizes are on the order of 10 nm. These are predominately oriented in the basis plane of the (001) hexagonal lattice of α-Со. A further increase of cobalt content to c = 59 at % enlarges the α-Со nanocrystals to ~20 nm with retaining the same orientation. In accordance with a fine structure analysis of XPS spectra of Со 2p and О 1s, cobalt is strongly oxidized on the surface of all the composites; only on the surface of samples with a low content of Co is X‑ray amorphous cobalt found in a metallic state along with cobalt oxide. The IR spectra of these samples with the lowest metal phase content exhibit the pronounced modes from the nanocrystalline MgF{sub 2} dielectric phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Small molecule inhibitors of mesotrypsin from a structure-based docking screen

PRSS3/mesotrypsin is an atypical isoform of trypsin, the upregulation of which has been implicated in promoting tumor progression. To date there are no mesotrypsin-selective pharmacological inhibitors which could serve as tools for deciphering the pathological role of this enzyme, and could potentially form the basis for novel therapeutic strategies targeting mesotrypsin. A virtual screen of the Natural Product Database (NPD) and Food and Drug Administration (FDA) approved Drug Database was conducted by high-throughput molecular docking utilizing crystal structures of mesotrypsin. Twelve high-scoring compounds were selected for testing based on lowest free energy docking scores, interaction with key mesotrypsin active site residues, and commercial availability. Diminazene (C1D22956468), along with two similar compounds presenting the bis-benzamidine substructure, was validated as a competitive inhibitor of mesotrypsin and other human trypsin isoforms. Diminazene is the most potent small molecule inhibitor of mesotrypsin reported to date with an inhibitory constant (K i ) of 3.6±0.3 pM. Diminazene was subsequently co-crystalized with mesotrypsin and the crystal structure was solved and refined to 1.25 Å resolution. This high resolution crystal structure can now offer a foundation for structure-guided efforts to develop novel and potentially more selective mesotrypsin inhibitors based on similar molecular substructures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Elastic interaction-induced anisotropic growth of dislocation loop arrays

The elastic interactions and reactions of dislocations lead to the formation of complex dislocation substructures, which is critical to the strain hardening and fatigue failure. Phase field dislocation dynamics simulations are conducted as a first step to understand the elastic interactions between dislocation loops. When the interloop spacing is small, the elastic interactions with neighboring loops become strong, rendering the edge segments strongly pinned, while allowing for the screw segments to propagate more easily. The interactions are found to result in an anisotropic stress distribution around the dislocation loops, leading to the formation of arrays of long, straight edge dislocations that could act as barriers to subsequent slip. Furthermore, the effect of initial loop size and applied strain rate on the elastic interaction-induced anisotropic pinning effect is investigated and discussed. Furthermore, the results are important for coarse-graining dislocation substructures formation into continuum level models of deformation in crystalline solids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Identifying the quantum properties of hadronic resonances using machine learning

With the great promise of deep learning, discoveries of new particles at the Large Hadron Collider (LHC) may be imminent. Following the discovery of a new Beyond the Standard model particle in an all-hadronic channel, deep learning can also be used to identify its quantum numbers. Convolutional neural networks (CNNs) using jet-images can significantly improve upon existing techniques to identify the quantum chromodynamic (QCD) (‘color’) as well as the spin of a two-prong resonance using its substructure. Additionally, jet-images are useful in determining what information in the jet radiation pattern is useful for classification, which could inspire future taggers. These techniques improve the categorization of new particles and are an important addition to the growing jet substructure toolkit, for searches and measurements at the LHC now and in the future.

Filipek, Jakub↗
DOE OSTI2011

Influence of Hold Time on Creep-Fatigue Behavior of an Advanced Austenitic Alloy

An advanced austenitic alloy, HT-UPS (high temperature-ultrafine precipitate strengthened), is a candidate material for the structural components of fast reactors and energy-conversion systems. HT-UPS provides improved creep resistance through a composition based on 316 stainless steel (SS) with additions of Ti and Nb to form nano-scale MC precipitates in the austenitic matrix. The low cycle fatigue and creep-fatigue behavior of a HT-UPS alloy has been investigated at 650 C, 1.0% total strain, and an R ratio of -1 with hold times as long as 9000 sec at peak tensile strain. The cyclic deformation response of HT-UPS is compared to that of 316 SS. The cycles to failure are similar, despite differences in peak stress profiles and the deformed microstructures. Cracking in both alloys is transgranular (initiation and propagation) in the case of continuous cycle fatigue, while the primary cracks also propagate transgranularly during creep-fatigue cycling. Internal grain boundary damage as a result of the tensile hold is present in the form of fine cracks for hold times of 3600 sec and longer and substantially more internal cracks are visible in 316 SS than HT-UPS. The dislocation substructures observed in the deformed material are different. An equiaxed cellular structure is observed in 316 SS, whereas tangles of dislocations are present at the nanoscale MC precipitates in HT-UPS and no cellular substructure is observed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗