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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Laser ablation spectrometry for studies of uranium plasmas, reactor monitoring, and spent fuel safety

Nuclear security is one of the defining challenges of our time. Nuclear threats range from deliberate dispersal of radioactive material to contaminate the vital infrastructure to diversion and smuggling of special nuclear material for clandestine nuclear programs and nuclear terrorism, respectively. There is an associated need to develop and sustain the nuclear forensics capabilities, which requires the understanding of complex processes that occur in plasmas of nuclear materials. The area of nuclear safety has seen a resurgence of public interest, and there is a concomitant need to safely store used nuclear fuel and detect structural material failure in nuclear power systems, especially in innovative reactor designs envisioned for future adoption. Laser-produced plasmas are complicated extreme environments that can generate intense and rich, highly specific signatures of nuclear and radiological materials, which can then be explored in a wide range of applications. They include interdiction and rapid detection of nuclear materials, including their isotopic composition, detection over long distances, laboratory simulation of weapons effects, monitoring the condition of structural materials in dry cask storage containers, and novel instrumentation for nuclear power systems. We present a compilation of recent representative examples of the application of laser spectroscopy, and laser-induced breakdown spectroscopy in particular, to nuclear safety and security problems. A case is made that spectroscopic techniques based on laser-produced plasmas offer complementary, and sometimes unique, capabilities that motivate the continued exploration of their efficient production and understanding of the signatures they produce

(020.3260) Isotope shifts, (140.3440) Laser-induce↗
DOE OSTI2020

Iodine Immobilization by Materials through Sorption and Redox-Driven Processes: A Literature Review

Radioiodine-129 (129I) in the subsurface is mobile and limited information is available on treatment technologies. Scientific literature was reviewed to compile information on materials that could potentially be used to immobilize 129I through sorption and redox-driven processes, with an emphasis on ex-situ processes. Candidate materials to immobilize 129I include iron minerals, sulfur-based materials, silver-based materials, bismuth-based materials, ion exchange resins, activated carbon, modified clays, and tailored materials (metal organic frameworks (MOFS), layered double hydroxides (LDHs) and aerogels). Where available, compiled information includes material performance in terms of (i) capacity for 129I uptake; (ii) long-term performance (i.e., solubility of a precipitated phase); (iii) technology maturity; (iv) cost; (v) available quantity; (vi) environmental impact; (vii) ability to emplace the technology for in situ use at the field-scale; and (viii) ex situ treatment (for media extracted from the subsurface or secondary waste streams). Because it can be difficult to compare materials due to differences in experimental conditions applied in the literature, Part II of this review describes results of laboratory studies for selected materials using a standardized batch loading test.

Moore, Robert C.↗
DOE OSTI2026

A Unified Workflow for Sensitivity-Based Kinetic Analysis in Microkinetic Models

Degrees of rate control (DRC), apparent activation energies, and apparent reaction orders are established local sensitivity diagnostics for interpreting microkinetic models, but applying them routinely to large mechanisms often requires substantial reaction-specific bookkeeping, perturbation design, and postprocessing. Here, in this study, we present a unified derivative-based workflow that evaluates these quantities from a single compiled reaction-network model and target-rate definition. For any user-provided microkinetic model, the workflow compiles the mechanism into stoichiometrically consistent mass-action rate equations, solves the surface dynamics, and uses automatic differentiation to compute sensitivities with respect to rate constants, temperature, and gas partial pressures. By combining their calculations in the same framework, the workflow clearly demonstrates the relationships between different DRCs and the apparent activation energy. Using existing examples of propylene partial oxidation and methane oxidation on Pd(100), we verify expected transient redistribution of rate control, distinguish net Campbell DRCs from one-sided directional sensitivities, and show how apparent activation energy can be reconstructed either from one-sided DRCs or from state-based DRCs while critical mechanistic insights are obtained consistently. In the methane oxidation case, a pathway-subset test further illustrates how a simplified mechanism preserves key kinetic signatures of a full model, showing the potential of our user-friendly tool for model construction beyond kinetic analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Structure–Composition Relationships for Mg–Ni and Mg–Fe Olivine

Olivine is a dynamic and important mineral in the crust and mantle with relevance to processes important to climate change technology, such as geologic carbon storage and critical mineral recovery. In this work, we critically evaluated and compiled a new database of olivine diffraction data, lattice parameters, and composition to enable rapid Ni-Mg-Fe olivine composition determination. A compilation of olivine X-ray diffraction data and chemical compositions from both the literature and the International Centre for Diffraction Data (ICDD) powder database was assembled to plot both the forsterite-fayalite and forsterite-liebenbergite solid solution lines. Here we present an expanded dataset to delineate equations and relationships used for quantifying the correlations between olivine lattice parameters and chemical compositions in Mg 2 SiO 4 -Fe 2 SiO 4 (forsterite-fayalite) and Mg 2 SiO 4 -Ni 2 SiO 4 (forsterite-liebenbergite) olivine solid solution series.

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

Accelerated Fill‐Up of the Arbuckle Group Aquifer and Links to U.S. Midcontinent Seismicity

The Arbuckle Group aquifer is the principal disposal zone for oil and gas field brines and hazardous/nonhazardous wastewater across the U.S. midcontinent and is traditionally viewed as an infinite capacity aquifer. Thousands of wells annually dispose hundreds of millions of barrels of wastewater into the aquifer across Kansas and Oklahoma, but direct links between injection and recent increases in seismicity have been hindered by a lack of pressure data for the Arbuckle Group. Here we present a newly compiled data set for 49 wells across Kansas that provides a unique perspective on the aquifer's performance over two decades. Statistical analysis of falloff test pressures, static fluid levels, and injection volumes shows that Arbuckle pressures and fluid levels are rising, recently at faster rates, likely associated with increased wastewater injection. The new data also suggest that the pressure diffusion, the primary driver of induced seismicity, can reach distances up to 25 km from an injection point and is connected to static fluid level rises. The compiled dataset explains the recent surge in midcontinent seismicity. The data set also suggests that the Arbuckle has finite storage capacity and that wastewater disposal across parts of the midcontinent may soon require alternatives.

58 GEOSCIENCES↗
DOE OSTI2020

Collar Properties and Measurement Time Confer Minimal Bias Overall on Annual Soil Respiration Estimates in a Global Database

Abstract Measuring the soil‐to‐atmosphere carbon dioxide (CO 2 ) flux (soil respiration, R S ) is important to understanding terrestrial carbon balance and to forecasting climate change. Such measurements are frequently made using measurement collars permanently inserted into the soil surface. However, differences in measurement duration and frequency, as well as collar properties, may lead to biases in the estimation of annual R S . Using a newly updated global R S database (SRDB‐V5), we investigated the annual R S bias associated with five methodological factors: collar height, collar coverage area, collar insertion depth, measurement duration, and measurement frequency. We found that annual R S was negatively correlated with collar insertion depth, consistent with the idea that collar insertion cuts roots and thus reduces R S . Annual R S was also negatively related with collar height and collar coverage area, perhaps because uniform head‐space mixing is difficult to achieve in larger volume chambers; however, these effects were quantitatively small (bias of ~2% to 10% of mean R S ). We found no correlation of measurement duration or measurement frequency with annual R S . These findings suggest that variation in R S methodology generally introduces minimal bias overall. Therefore, compilations of minimally adjusted annual R S measurements provide a reliable resource for synthesis studies, global annual R S modeling, and investigation of how soil carbon responds to climate change.

Jian, Jinshi↗
DOE OSTI2023

Benchmarking quantum logic operations relative to thresholds for fault tolerance

Contemporary methods for benchmarking noisy quantum processors typically measure average error rates or process infidelities. However, thresholds for fault-tolerant quantum error correction are given in terms of worst-case error rates—defined via the diamond norm—which can differ from average error rates by orders of magnitude. One method for resolving this discrepancy is to randomize the physical implementation of quantum gates, using techniques like randomized compiling (RC). In this work, we use gate set tomography to perform precision characterization of a set of two-qubit logic gates to study RC on a superconducting quantum processor. We find that, under RC, gate errors are accurately described by a stochastic Pauli noise model without coherent errors, and that spatially correlated coherent errors and non-Markovian errors are strongly suppressed. We further show that the average and worst-case error rates are equal for randomly compiled gates, and measure a maximum worst-case error of 0.0197(3) for our gate set. Our results show that randomized benchmarks are a viable route to both verifying that a quantum processor’s error rates are below a fault-tolerance threshold, and to bounding the failure rates of near-term algorithms, if—and only if—gates are implemented via randomization methods which tailor noise.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

GAHLS: an optimized graph analytics based high level synthesis framework

The urgent need for low latency, high-compute and low power on-board intelligence in autonomous systems, cyber-physical systems, robotics, edge computing, evolvable computing, and complex data science calls for determining the optimal amount and type of specialized hardware together with reconfigurability capabilities. With these goals in mind, we propose a novel comprehensive graph analytics based high level synthesis (GAHLS) framework that efficiently analyzes complex high level programs through a combined compiler-based approach and graph theoretic optimization and synthesizes them into message passing domain-specific accelerators. This GAHLS framework first constructs a compiler-assisted dependency graph (CaDG) from low level virtual machine (LLVM) intermediate representation (IR) of high level programs and converts it into a hardware friendly description representation. Next, the GAHLS framework performs a memory design space exploration while account for the identified computational properties from the CaDG and optimizing the system performance for higher bandwidth. The GAHLS framework also performs a robust optimization to identify the CaDG subgraphs with similar computational structures and aggregate them into intelligent processing clusters in order to optimize the usage of underlying hardware resources. Finally, the GAHLS framework synthesizes this compressed specialized CaDG into processing elements while optimizing the system performance and area metrics. Evaluations of the GAHLS framework on several real-life applications (e.g., deep learning, brain machine interfaces) demonstrate that it provides 14.27× performance improvements compared to state-of-the-art approaches such as LegUp 6.2.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

EXFOR – a global experimental nuclear reaction data repository: Status and new developments

Members of the International Network of Nuclear Reaction Data Centres (NRDC) have collaborated since the 1960s on the worldwide collection, compilation and dissemination of experimental nuclear reaction data. New publications are systematically complied, and all agreed data assembled and incorporated within the EXFOR database. Here, recent upgrades to achieve greater completeness of the contents are described, along with reviews and adjustments of the compilation rules for specific types of data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

GradDFT. A software library for machine learning enhanced density functional theory

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when dealing with strongly correlated systems. To address these shortcomings, recent work has begun to explore how machine learning can expand the capabilities of DFT: an endeavor with many open questions and technical challenges. In this work, we present GradDFT a fully differentiable JAX-based DFT library, enabling quick prototyping and experimentation with machine learning-enhanced exchange–correlation energy functionals. GradDFT employs a pioneering parametrization of exchange–correlation functionals constructed using a weighted sum of energy densities, where the weights are determined using neural networks. Moreover, GradDFT encompasses a comprehensive suite of auxiliary functions, notably featuring a just-in-time compilable and fully differentiable self-consistent iterative procedure. To support training and benchmarking efforts, we additionally compile a curated dataset of experimental dissociation energies of dimers, half of which contain transition metal atoms characterized by strong electronic correlations. The software library is tested against experimental results to study the generalization capabilities of a neural functional across potential energy surfaces and atomic species, as well as the effect of training data noise on the resulting model accuracy.

Chemistry↗
DOE OSTI2019

Neoproterozoic to early Phanerozoic rise in island arc redox state due to deep ocean oxygenation and increased marine sulfate levels

A rise in atmospheric O 2 levels between 800 and 400 Ma is thought to have oxygenated the deep oceans, ushered in modern biogeochemical cycles, and led to the diversification of animals. Over the same time interval, marine sulfate concentrations are also thought to have increased to near-modern levels. We present compiled data that indicate Phanerozoic island arc igneous rocks are more oxidized (Fe 3+ /ΣFe ratios are elevated by 0.12) vs. Precambrian equivalents. We propose this elevation is due to increases in deep-ocean O 2 and marine sulfate concentrations between 800 and 400 Ma, which oxidized oceanic crust on the seafloor. Once subducted, this material oxidized the subarc mantle, increasing the redox state of island arc parental melts, and thus igneous island arc rocks. We test this using independently compiled V/Sc ratios, which are also an igneous oxybarometer. Average V/Sc ratios of Phanerozoic island arc rocks are elevated (by +1.1) compared with Precambrian equivalents, consistent with our proposal for an increase in the redox state of the subarc mantle between 800 and 400 Ma based on Fe 3+ /ΣFe ratios. This work provides evidence that the more oxidized nature of island arc vs. midocean-ridge basalts is related to the subduction of material oxidized at the Earth’s surface to the subarc mantle. It also indicates that the rise of atmospheric O 2 and marine sulfate to near-modern levels by the late Paleozoic influenced not only surface biogeochemical cycles and animal diversification but also influenced the redox state of island arc rocks, which are building blocks of continental crust.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Temporal covariation of island arc Sr isotopes and seawater chemistry over the past 2 billion years

The chemical compositions of island arc basalts (IAB) reflect contributions from the mantle as well as fluids and melts from the subducting slab. Addition of radiogenic seawater Sr to oceanic crust through hydrothermal alteration and subsequent subduction is often invoked to explain elevated 87 Sr/ 86 Sr signatures in modern IAB. However, changes in the 87 Sr/ 86 Sr of island arc magmatic rocks through time has not been investigated, limiting our understanding of the factors influencing the Sr budgets of arcs throughout Earth’s history. To address this, we compiled 87 Sr/ 86 Sr values from island arc magmatic rocks ranging in age from modern to Paleoproterozoic, only including data from island arc localities that best preserve initial magmatic 87 Sr/ 86 Sr. Median initial 87 Sr/ 86 Sr values are consistently elevated compared to depleted mantle 87 Sr/ 86 Sr over this period, indicating persistent enrichment in radiogenic Sr in island arcs. Moreover, the elevation in island arc 87 Sr/ 86 Sr relative to the depleted mantle is variable. A notable rise in island arc 87 Sr/ 86 Sr during the late Neoproterozoic coincides with a steep increase in seawater 87 Sr/ 86 Sr and Sr concentration. To investigate this potential connectivity, we modeled the 87 Sr/ 86 Sr of island arc magmas between 0 and 830 Ma with inputs of depleted mantle 87 Sr/ 86 Sr, seawater 87 Sr/ 86 Sr, and seawater Sr concentration. The model reproduces the overall trajectory of the compiled data. We interpret the observed temporal variation in island arc 87 Sr/ 86 Sr values and its close association with fluctuations in seawater chemistry as evidence that changes in marine geochemistry have strongly influenced the Sr isotopic record of island arc magmas over time.

Science & Technology - Other Topics↗
DOE OSTI2015

A near-infrared spectroscopic survey of 886 nearby M dwarfs

We present a catalog of near-infrared (NIR) spectra and associated measurements for 886 nearby M dwarfs. The spectra were obtained with the NASA-Infrared Telescope Facility SpeX Spectrograph during a two-year observing campaign; they have high signal-to-noise ratios (S/N > 100–150), span 0.8–2.4 μm, and have R∼2000. Our catalog of measured values contains useful T{sub eff} and composition-sensitive features, empirical stellar parameter measurements, and kinematic, photometric, and astrometric properties compiled from the literature. We focus on measurements of M dwarf abundances ([Fe/H] and [M/H]), capitalizing on the precision of recently published empirical NIR spectroscopic calibrations. We explore systematic differences between different abundance calibrations, and from other similar M dwarf catalogs. We confirm that the M dwarf abundances we measure show the expected inverse dependence with kinematic-, activity-, and color-based age indicators. Finally, we provide updated [Fe/H] and [M/H] for 16 M dwarf planet hosts. This catalog represents the largest published compilation of NIR spectra and associated parameters for M dwarfs. It provides a rich and uniform resource for nearby M dwarfs, and will be especially valuable for measuring Habitable Zone locations and comparative abundances of the M dwarf planet hosts that will be uncovered by upcoming exoplanet surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

HPC-driven computational reproducibility in numerical relativity codes: a use case study with IllinoisGRMHD

Abstract Reproducibility of results is a cornerstone of the scientific method. Scientific computing encounters two challenges when aiming for this goal. Firstly, reproducibility should not depend on details of the runtime environment, such as the compiler version or computing environment, so results are verifiable by third-parties. Secondly, different versions of software code executed in the same runtime environment should produceconsistent numerical results for physical quantities. In this manuscript, we test the feasibility of reproducing scientific results obtained using theIllinoisGRMHDcode that is part of an open-source community software for simulation in relativistic astrophysics, theEinstein Toolkit. We verify that numerical results of simulating a single isolated neutron star withIllinoisGRMHDcan be reproduced, and compare them to results reported by the code authors in 2015. We use two different supercomputers: Expanse at SDSC, and Stampede2 at TACC. By compiling the source code archived along with the paper on both Expanse and Stampede2, we find thatIllinoisGRMHDreproduces results published in its announcement paper up to errors comparable to round-off level changes in initial data parameters. We also verify that a current version ofIllinoisGRMHDreproduces these results once we account for bug fixes which have occurred since the original publication.

Astronomy & Astrophysics↗
DOE OSTI2016

Constraining the time evolution of dark energy, curvature and neutrino properties with cosmic chronometers

We use the latest compilation of observational Hubble parameter measurements estimated with the differential evolution of cosmic chronometers , in the redshift range 0< z <2, to place constraints on cosmological parameters. We used a Markov-Chain Monte-Carlo approach to sample the parameter space for the cosmic chronometers dataset alone and in combination with other state-of-the art cosmological measurements: CMB data from the latest Planck 2015 release, the most recent estimate of the Hubble constant H {sub 0}, a compilation of recent baryon acoustic oscillation data, and the latest type Ia cosmological supernovae sample. From late-Universe probes alone ( z <2) we find that w {sub 0} = −0.9 ± 0.18 and w {sub a} = −0.5 ± 1.7, and when combining also Planck 2015 data we obtain w {sub 0}=−0.98± 0.11 and w {sub a} =−0.30±0.4. These new constraints imply that nearly all quintessence models are disfavoured by the data; only phantom models or a pure cosmological constant are favoured. This is a remarkable finding as it imposes severe constraints on the nature of dark energy. For the curvature our constraints are Ω {sub k} = 0.003 ± 0.003, considering also CMB data. We also find that H ( z ) data from cosmic chronometers are important to constrain parameters that do no affect directly the expansion history, by breaking or reducing degeneracies with other parameters. We find that N {sub eff} = 3.17 ± 0.15, thus excluding the possibility of an extra (sterile) neutrino at more than 5 σ, and put competitive limits on the sum of neutrino masses, Σ m {sub ν}< 0.27 eV at 95% confidence level. Finally, we constrain the redshift evolution of dark energy by exploring separately the early and late-Universe, and find a dark energy equation of state evolution w ( z ) consistent with that in the ΛCDM model at the ± 0.4 level over the entire redshift range 0 < z < 2.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Testing ΛCDM at the lowest redshifts with SN Ia and galaxy velocities

Peculiar velocities of objects in the nearby universe are correlated due to the gravitational pull of large-scale structure. By measuring these velocities, we have a unique opportunity to test the cosmological model at the lowest redshifts. We perform this test, using current data to constrain the amplitude of the "signal" covariance matrix describing the velocities and their correlations. We consider a new, well-calibrated "Supercal" set of low-redshift SNe Ia as well as a set of distances derived from the fundamental plane relation of 6dFGS galaxies. Here, analyzing the SN and galaxy data separately, both results are consistent with the peculiar velocity signal of our fiducial ΛCDM model, ruling out the noise-only model with zero peculiar velocities at greater than 7σ (SNe) and 8σ (galaxies). When the two data sets are combined appropriately, the precision of the test increases slightly, resulting in a constraint on the signal amplitude of A = 1.05 -0.21 +0.25 where A = 1 corresponds to our fiducial model. Equivalently, we report an 11% measurement of the product of the growth rate and amplitude of mass fluctuations evaluated at z eff = 0.02, f σ 8 = 0.428 -0.045 +0.048 , valid for our fiducial ΛCDM model. Here, we explore the robustness of the results to a number of conceivable variations in the analysis and find that individual variations shift the preferred signal amplitude by less than ~0.5σ. We briefly discuss our Supercal SN Ia results in comparison with our previous results using the JLA compilation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Low mass X-ray binaries in the Inner Galaxy: implications for millisecond pulsars and the GeV excess

If millisecond pulsars (MSPs) are responsible for the excess gamma-ray emission observed from the region surrounding the Galactic Center, the same region should also contain a large population of low-mass X-ray binaries (LMXBs). In this study, we compile and utilize a sizable catalog of LMXBs observed in the the Milky Way's globular cluster system and in the Inner Galaxy, as well as the gamma-ray emission observed from globular clusters, to estimate the flux of gamma rays predicted from MSPs in the Inner Galaxy. From this comparison, we conclude that only up to ∼ 4-23% of the observed gamma-ray excess is likely to originate from MSPs. This result is consistent with, and more robust than, previous estimates which utilized smaller samples of both globular clusters and LMXBs. If MSPs had been responsible for the entirety of the observed excess, INTEGRAL should have detected ∼ 10{sup 3} LMXBs from within a 10{sup o} radius around the Galactic Center, whereas only 42 LMXBs (and 46 additional LMXB candidates) have been observed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

ROOT 6 and beyond: TObject, C++14 and many cores

Following the release of version 6, ROOT has entered a new area of development. It will leverage the industrial strength compiler library shipping in ROOT 6 and its support of the C++11/14 standard, to significantly simplify and harden ROOT's interfaces and to clarify and substantially improve ROOT's support for multi-threaded environments. Furthermore, this talk will also recap the most important new features and enhancements in ROOT in general, focusing on those allowed by the improved interpreter and better compiler support, including I/O for smart pointers, easier type safe access to the content of TTrees and enhanced multi processor support.

97 MATHEMATICS AND COMPUTING↗