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NASA NTRSDate not supplied

The TOLNet 2.0 Website: How an API Can Promote Open Science and FAIR Principles

The Tropospheric Ozone Lidar Network (TOLNet) has generated over a decade of ozone vertical profile data products over North America. The science value of the TOLNet data has been demonstrated in numerous peer-reviewed publications on air quality and other ozone relevant research. To support the broad spectrum of data use, the TOLNet team launched a major effort to upgrade the web-based data repository aiming to enhance the data discoverability and to enable machine-to-machine data upload and download processes. Specifically, the TOLNet website included an application programming interface (API), which supports machine-to-machine data search and data download. The API also extracts selected variables from the files, which can be retrieved as JSON objects and used to create data displays without having to download or open the underlying files. The TOLNet science team members can also use the API for automated data upload, including a data file scanning feature to ensure data product integrity. To be presented will include a summary of key features of data repositories, an actual use case of machine-to-machine data access/use, as well as our journey to make TOLNet data more FAIR, i.e., more findable, accessible, interoperable, and (re)usable.

Crystal Gummo↗
DOE OSTI2026

Extracting $B_s\to D_s^*\ellν_\ell$ form factors

Semileptonic $B_{(s)}$ decays are of great phenomenological interest because they allow to determine e.g. CKM matrix elements or test lepton flavor universality. Taking advantage of already existing lattice data, we demonstrate the analysis steps to extract the four form factors describing exclusive semileptonic $B_s\to D_s^*\ellν_\ell$ decays using the narrow width approximation. Our data are based on RBC/UKQCD's set of 2+1 flavor gauge field ensembles with Shamir domain-wall fermion and Iwasaki gauge field action featuring inverse lattice spacings of $a^{-1}=$1.785, 2.383, and 2.785 GeV as well as pion masses between 268 and 433 MeV. Light, strange and charm quarks are simulated using domain-wall fermions, whereas bottom quarks are generated with the relativistic heavy quark (RHQ) action.

Boushmelev, Anastasia [Siegen U.] (ORCID:000000033↗
NASA NTRS1988

Experiences in extraction of contact parameters from process-evaluation test-structures

Six-terminal-contact test structures are introduced for characterizing ohmic contacts between a metal and a heavily doped semiconductor layer. Specifically, the six-terminal test structure supplies the additional information needed in order to calculate the transmission length and eventual corrections to the characteristic resistance per unit width due to finite contact length. The essential feature of this test structure is a square contact with four taps in the lower (semiconductor) layer. Every other one of these taps is used for current injection ('front'). From the voltage drop at the opposite tap and the side taps, the 'end' resistance and the 'side' resistances are calculated. The test structures are shown to give valuable information complementary to the common front resistance measurements. The interfacial resistivity is obtained directly after proper correction for flange effects.

Lieneweg, Udo↗
DOE OSTI2019

Tunable photonic crystal wavelength sampler with response in terahertz frequency range

Optical features of novel one dimensional photonic crystals with response in the terahertz frequency range are studied theoretically by outlining the transfer matrix method. Dependence of the ideal crystal reflectance to the size of the alternating SiO{sub 2} and InSb layers are studied systematically at the first step. Extracting the optimum values in which large photonic band gaps (PBGs) appear in the reflectance spectrum, two more defective structures are proposed by benefiting the electro-optical behaviors of Li:NbO{sub 3} crystal. Taking into account of the reflection alterations, tunability of the crystals’ response by the wave incident angle, external bias voltage applied to the defect layer(s) and the wave polarization is further studied. Results show that PBGs and resonant modes inside them are strongly dependent to all these controlling factors besides the dependence to the structural parameters. But however, to some extent different modes have different behaviors. The proposed crystals may satisfy the growing demands for development of the high speed photonic devices in the terahertz frequency range and have great potentials for applications such as tunable wavelength samplers/filters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Prediction of O and OH Adsorption on Transition Metal Oxide Surfaces from Bulk Descriptors

In the search for stable and active catalysts, density functional theory and machine learning (ML) based models can accelerate the screening of materials. While stability is conveniently addressed on the bulk level of computation, the modelling of catalytic activity requires expensive surface simulations. Here, in this work, we develop models for the surface adsorption energy of O and OH intermediates across a consistent and extensive dataset of pure transition metal oxide surfaces. We show that adsorption energies across metal oxidation states of +2 to +6 are well captured from the metal-oxygen bond strength extracted from the bulk level calculation. Specifically, we calculate the integrated crystal orbital Hamiltonian population (ICOHP) of the metal-oxygen bond in the bulk oxide and employ a simple normalization scheme to obtain a strong correlation with adsorption energetics. By combining our ICOHP descriptor with non DFT features in a Gaussian Process regression (GPR) model, we achieve high model accuracy with mean absolute errors of 0.166 and 0.219 eV for OH and O adsorption, respectively. By targeting the O-OH adsorption energy difference with our GPR model, we predict the the oxygen evolution reaction (OER) activity from bulk descriptors only. Furthermore, we utilize the strong correlation between the COHP and metal oxygen bond lengths to rapidly predict adsorption energetics and catalytic activity from the optimized bulk geometry. Our approach can enable an efficient search for active catalysts by eliminating the need for surface calculations in the initial screening phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Single-shot femtosecond laser-induced breakdown spectroscopy in low-density gases

Single-shot fs laser-induced breakdown spectroscopy (LIBS) has been used to interrogate low-density gases of H 2 ⁠, CH 4 ⁠, CO 2 ⁠, and H 2 O ranging from 0.5 × 10 15 to 9.1 × 10 15 cm −3 (15–275 mTorr). Strong spectral signatures were observed above the noise baseline for each test gas at all densities considered. Unique molecular signatures were observed for both CH 4 and CO 2 along with atomic features for each gas. The LIBS intensity response with respect to density was determined for each species using Voigt lineshape fitting or numerical integration. Finally, the collection and analysis of LIBS spectra of composite mixtures of CH 4 –CO 2 and CH 4 –H 2 demonstrates that the extraction of individual densities from gas mixtures is feasible at low densities.

Artificial neural networks↗
DOE OSTI2020

Indicator-directed Dynamic Power Management for Iterative Workloads on GPU-Accelerated Systems

Modern high-performance and warehouse computing centers show strong interest in minimizing system power consumption while satisfying customers’ quality of service (QoS). Dynamic voltage and frequency scaling (DVFS) is effective for achieving this goal. Nevertheless, automating the process online and making it transparent to users must address three major challenges: (1) Complexity — today’s hardware components (e.g., CPUs, GPUs, memory, network, etc.) can be configured in several or dozens of frequency/voltage states for satisfying divergent system demands. Given their combination and the emergence of heterogeneity, searching the optimal configuration in the design space online can be timing consuming. (2) QoS guarantee — user-defined objectives such as power constraint and performance target must be monitored, predicted and ensured at the best effort. (3) Adaptability — various known and unknown workloads run on systems. Workloads characteristics should be quickly determined and configurations dynamically adjusted in accord with workloads and QoS. In this work, we focus on applications exhibiting an interesting feature – iterative or periodic, which is common among conventional HPC and emerging machine learning workloads. We propose an online dynamic power-performance (ODPP) management framework to dynamically adjust GPU DVFS configurations to meet performance and power objectives and constraints, without any code annotation or intrusion. Particularly, ODPP extracts the performance and power indicators for applications from their resources utilization profiles in a short episode. It further automatically constructs an accurate model that infers from the indicators how the application's performance and power vary with GPU core and memory frequencies. Aided with the model, for both seen and unseen applications, ODPP can quickly determine the most appropriate DVFS configuration for their execution. We evaluate ODPP on an NVIDIA GPU using multiple exascale computing (ECP) and deep learning applications.

Zou, Pengfei↗
NASA NTRS1973

Gasdynamic lasers and photon machines.

The basic operational highlights of CO2-N2 gasdynamic lasers (GDL's) are described. Features common to powerful gas lasers are indicated. A simplified model of the vibrational kinetics of the system is presented, and the importance of rapid expansion nozzles is shown from analytic solutions of the equations. A high-power pulsed GDL is described, along with estimations of power extraction. A closed-cycle laser is suggested, leading to a description of a photon generator/engine. Thermodynamic analysis of the closed-cycle laser illustrates in principle the possibility of direct conversion of laser energy to work.

Christiansen, W. H.↗
NASA NTRS1993

IRAS galaxies versus POTENT mass - Density fields, biasing, and Omega

A comparison of the galaxy density field extracted from a complete redshift survey of IRAS galaxies brighter than 1.936 Jy with the mass-density field reconstructed by the POTENT procedure from the observed peculiar velocities of 493 objects is presented. A strong correlation is found between the galaxy and mass-density fields; both feature the Great Attractor, part of the Perseus-Pisces supercluster, and the large void between them. Monte Carlo noise simulations show that the data are consistent with the hypotheses that the smoothed fluctuations of galaxy and mass densities at each point are proportional to each other with the 'biasing' factor of IRAS galaxies, b(I), and that the peculiar velocity field is related to the mass-density field as expected according to the gravitational instability theory. Under these hypotheses, the two density fields can be related by specifying b(I) and the cosmological density parameter, Omega.

Dekel, Avishai↗
NASA NTRS2018

Variability Timescale and Spectral Index of Sgr A* in the Near Infrared: Approximate Bayesian Computation Analysis of the Variability of the Closest Supermassive Black Hole

Sagittarius A* (Sgr A* ) is the variable radio, near-infrared (NIR), and X-ray source associated with accretion onto the Galactic center black hole. We present an analysis of the most comprehensive NIR variability data set of Sgr A* to date: eight 24 hr epochs of continuous monitoring of Sgr A* at 4.5 μm with the IRAC instrument on the Spitzer Space Telescope, 93 epochs of 2.18 μm data from Naos Conica at the Very Large Telescope, and 30 epochs of 2.12 μm data from the NIRC2 camera at the Keck Observatory, in total 94,929 measurements. A new approximate Bayesian computation method for fitting the first-order structure function extracts information beyond current fast Fourier transformation (FFT) methods of power spectral density (PSD) estimation. With a combined fit of the data of all three observatories, the characteristic coherence timescale of Sgr A* is b 243 57 82 t = - + minutes (90% credible interval). The PSD has no detectable features on timescales down to 8.5 minutes (95% credible level), which is the ISCO orbital frequency for a dimensionless spin parameter a = 0.92. One light curve measured simultaneously at 2.12 and 4.5 μm during a low flux-density phase gave a spectral index αs = 1.6 ± 0.1 (F µ n s n -a ). This value implies that the Sgr A* NIR color becomes bluer during higher flux-density phases. The probability densities of flux densities of the combined data sets are best fit by log-normal distributions. Based on these distributions, the Sgr A* spectral energy distribution is consistent with synchrotron radiation from a nonthermal electron population from below 20 GHz through the NIR.

accretion↗
NASA NTRS1982

Features of a reattaching turbulent shear layer subject to an adverse pressure gradient

Experimental data have been obtained in an incompressible turbulent flow over a rearward-facing step with superimposed adverse pressure gradient. Mean velocities, Reynolds stresses and triple-products measured by a laser Doppler velocimeter are presented for two cases of adverse pressure gradient. Mixing lengths, eddy viscosities, production, convection, turbulent diffusion, and dissipation terms are extracted from the data. These data are compared with various mixing length and eddy-viscosity turbulence models. Numerical calculations incorporating the k-epsilon and the algebraic-stress turbulence models are compared with the data. When determining quantities of engineering interest, the modified algebraic-stress model (ASM) is a significant improvement over the unmodified ASM and the unmodified k-epsilon model

Driver, D. M.↗
DOE OSTI2018

An Ultrahigh Capacity Graphite/Li 2 S Battery with Holey-Li 2 S Nanoarchitectures

The pairing of high-capacity Li 2 S cathode (1166 mAh g -1 ) and lithium-free anode (LFA) provides an unparalleled potential in developing safe and energy-dense next-generation secondary batteries. However, the low utilization of the Li 2 S cathode and the lack of electrolytes compatible to both electrodes are impeding the development. Here, a novel graphite/Li 2 S battery system, which features a self-assembled, holey-Li 2 S nanoarchitecture and a stable solid electrolyte interface (SEI) on the graphite electrode, is reported. The holey structure on Li 2 S is beneficial in decomposing Li 2 S at the first charging process due to the enhanced Li ion extraction and transfer from the Li 2 S to the electrolyte. In addition, the concentrated dioxolane (DOL)-rich electrolyte designed lowers the irreversible capacity loss for SEI formation. By using the combined strategies, the graphite/holey-Li 2 S battery delivers an ultrahigh discharge capacity of 810 mAh g -1 at 0.1 C (based on the mass of Li 2 S) and of 714 mAh g -1 at 0.2 C. Moreover, it exhibits a reversible capacity of 300 mAh g -1 after a record lifecycle of 600 cycles at 1 C. These results suggest the great potential of the designed LFA/holey-Li 2 S batteries for practical use.

25 ENERGY STORAGE↗
DOE OSTI2019

Learning to predict the cosmological structure formation

Matter evolved under the influence of gravity from minuscule density fluctuations. Nonperturbative structure formed hierarchically over all scales and developed non-Gaussian features in the Universe, known as the cosmic web. To fully understand the structure formation of the Universe is one of the holy grails of modern astrophysics. Astrophysicists survey large volumes of the Universe and use a large ensemble of computer simulations to compare with the observed data to extract the full information of our own Universe. However, to evolve billions of particles over billions of years, even with the simplest physics, is a daunting task. We build a deep neural network, the Deep Density Displacement Model ( D 3 M ), which learns from a set of prerun numerical simulations, to predict the nonlinear large-scale structure of the Universe with the Zel’dovich Approximation (ZA), an analytical approximation based on perturbation theory, as the input. Our extensive analysis demonstrates that D 3 M outperforms the second-order perturbation theory (2LPT), the commonly used fast-approximate simulation method, in predicting cosmic structure in the nonlinear regime. We also show that D 3 M is able to accurately extrapolate far beyond its training data and predict structure formation for significantly different cosmological parameters. Our study proves that deep learning is a practical and accurate alternative to approximate 3D simulations of the gravitational structure formation of the Universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Revealing the Coulomb interaction strength in a cuprate superconductor

Here, we study optimally doped Bi 2 Sr 2 Ca 0.92 Y 0.08 Cu 2 O 8 + δ (Bi2212) using angle-resolved two-photon photoemission spectroscopy. Three spectral features are resolved near 1.5, 2.7, and 3.6 eV above the Fermi level. By tuning the photon energy, we determine that the 2.7-eV feature arises predominantly from unoccupied states. The 1.5- and 3.6-eV features reflect unoccupied states whose spectral intensities are strongly modulated by the corresponding occupied states. These unoccupied states are thus consistent with the prediction from a cluster perturbation theory based on the single-band Hubbard model. Through this comparison, a Coulomb interaction strength U of 2.7 eV is extracted. Our study complements equilibrium photoemission spectroscopy and provides a direct spectroscopic measurement of the unoccupied states in cuprates. The determined Coulomb U indicates that the charge-transfer gap of optimally doped Bi2212 is 1.1 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Unraveling the Stereodynamics of Cold Controlled HD - H 2 Collisions

Measuring inelastic rates with partial-wave resolution requires temperatures close to a Kelvin or below, even for the lightest molecule. In a recent experiment, Perreault, Mukherjee, and Zare [Nat. Chem. 10, 561 (2018).] studied collisional relaxation of excited HD molecules in the v=1, j=2 state by para- and ortho-H2 at a temperature of about 1 K, extracting the angular distribution of scattered HD in the v=1, j=0 state. By state preparation of the HD molecules, control of the angular distribution of scattered HD was demonstrated. Here, we report a first-principles simulation of that experiment which enables us to attribute the main features of the observed angular distribution to a single L=2 partial-wave shape resonance. Finallly, our results demonstrate important stereodynamical insights that can be gained when numerically exact quantum scattering calculations are combined with experimental results in the few-partial-wave regime.

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

Target development for {sup 67}Cu, {sup 82}Sr radionuclide production at the RIC-80 facility

A high-current cyclotron C-80 capable of producing 40–80 MeV proton beams with a current of up to 200 μA has been constructed and commissioned at PNPI (Petersburg Nuclear Physics Institute). One of the main goals of cyclotron C-80 is the production of a wide spectrum of medical radionuclides for diagnostics and therapy. To date, the project development of a radioisotope facility RIC-80 (radioisotopes at cyclotron C-80) has been completed. The feature of the project is the use of a mass-separator combined with the ion-target device for obtaining ion beams of radioisotopes with a high purity of separation that is especially important for medical applications. The first results of а new high-temperature method for extracting {sup 82}Sr and {sup 67}Cu radioisotopes from irradiated targets have been presented.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2026

Systematics of the chemical freeze-out line in the high baryon density regime explored at SIS100

The systematic uncertainties of chemical freeze-out fits at SIS100 energies (Au+Au reactions at $\sqrt{s_{NN}}$ = 3 – 5 GeV) are studied using UrQMD simulations. Although hadron production in UrQMD does not occur on a sharp chemical freeze-out hyper-surface, the extracted fit quality is shown to be very good. The extracted chemical parameters depend on the selected hadron species as well as the underlying equation of state (EoS) of the matter. Including light nuclei and anti-protons in the fit increases the expected freeze-out temperature, while a stiffer EoS increases the obtained chemical potential. Similarly, the baryon densities extracted by the thermal fits depend on the choice of hadrons as well as the underlying equation of state. These results are important for the upcoming CBM@FAIR physics program and highlight that a degree of caution is advised when one relates the chemical freeze-out curve to features on the QCD phase diagram like the critical endpoint or a possible phase transition.

Hofmann, Emma Lilith [GSI Helmholtzzentrum für Sch↗
DOE OSTI2023

Utah FORGE: Neubrex Well 16B(78)-32 Circulation Test Fiber Optics Monitoring Data and Reports - July, 2023

This dataset features Distributed Acoustic Sensing (DAS) and fiber optics monitoring data acquired by Neubrex Energy Services during the Utah FORGE Well 16B(78)-32 circulation test in July 2023. DAS and fiber optic monitoring data include absolute strain, strain change, strain change rate, distributed temperature sensing (DTS), and frequency band extraction (FBE). Data processing was completed between September and October 2023. The dataset includes the fiber optic sensing data collected during these operations, along with a data collection report, descriptions of the data, and instructions for reading the data files.

15 GEOTHERMAL ENERGY↗