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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Structured information extraction from scientific text with large language models

Extracting structured knowledge from scientific text remains a challenging task for machine learning models. Here, we present a simple approach to joint named entity recognition and relation extraction and demonstrate how pretrained large language models (GPT-3, Llama-2) can be fine-tuned to extract useful records of complex scientific knowledge. We test three representative tasks in materials chemistry: linking dopants and host materials, cataloging metal-organic frameworks, and general composition/phase/morphology/application information extraction. Records are extracted from single sentences or entire paragraphs, and the output can be returned as simple English sentences or a more structured format such as a list of JSON objects. This approach represents a simple, accessible, and highly flexible route to obtaining large databases of structured specialized scientific knowledge extracted from research papers.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2022

A flexible and scalable scheme for mixing computed formation energies from different levels of theory

Abstract Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of theory. It is now feasible to carry out high-throughput calculations using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing (GGA) calculations. Instead, we propose here a general procedure by which higher-fidelity, low-coverage calculations (e.g., meta-GGA calculations for selected chemical systems) can be combined with lower-fidelity, high-coverage calculations (e.g., an existing database of GGA calculations) in a robust and scalable manner. We then use legacy PBE(+ U ) GGA calculations and new r 2 SCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions, and discuss practical considerations for its implementation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; x=1, 2, 3; y=0, 1, 2, 5; z=0, 1, 2 and n=3, 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The materials genome in action: identifying the performance limits for methane storage

Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of materials science by providing the information we need to accelerate the development of new materials. This approach is particularly applicable to recently developed classes of nanoporous materials, such as metal–organic frameworks (MOFs), which are synthesized from a limited set of molecular building blocks that can be combined to generate a very large number of different structures. In this Perspective, we describe how a materials genome approach can be used to search for high-performance adsorbent materials to store natural gas in a vehicular fuel tank. Drawing upon recent reports of large databases of existing and predicted nanoporous materials generated in silico , we have collected and compared on a consistent basis the methane uptake in over 650 000 materials based on the results of molecular simulation. The data that we have collected provide candidate structures for synthesis, reveal relationships between structural characteristics and performance, and suggest that it may be difficult to reach the current Advanced Research Project Agency-Energy (ARPA-E) target for natural gas storage.

03 NATURAL GAS↗
DOE OSTI2017

Cation-exchanged zeolites for the selective oxidation of methane to methanol

Motivated by the increasing availability of cheap natural gas resources, considerable experimental and computational research efforts have focused on identifying selective catalysts for the direct conversion of methane to methanol. One promising class of catalysts are cation-exchanged zeolites, which have steadily increased in popularity over the past decade. Here, in this article, we first present a broad overview of this field from a conceptual perspective, and highlight the role of theory in developing a molecular-level understanding of the reaction. Next, by performing and analyzing a large database of density functional theory (DFT) calculations for a wide range of transition metal cations, zeolite topologies and active site motifs, we present a unifying picture of the methane activation process in terms of active site stability, C–H bond activation and methanol extraction. Based on the trade-offs of active site stability and reactivity, we propose a framework for identifying new, promising active site motifs in these systems. Further, we show that the high methanol selectivity arises due to the strong binding nature of the C–H activation products. Lastly, using the atomistic and mechanistic insight obtained from these analyses, we summarize the key challenges and future strategies for improving the performance of cation-exchanged zeolites for this industrially relevant conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Atomistic force field for alumina fit to density functional theory

We present a force field for bulk alumina (Al{sub 2}O{sub 3}), which has been parametrized by fitting the energies, forces, and stresses of a large database of reference configurations to those calculated with density functional theory (DFT). We use a functional form that is simpler and computationally more efficient than some existing models of alumina parametrized by a similar technique. Nevertheless, we demonstrate an accuracy of our potential that is comparable to those existing models and to DFT. We present calculations of crystal structures and energies, elastic constants, phonon spectra, thermal expansion, and point defect formation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Metrics for long wavelength asymmetries in inertial confinement fusion implosions on the National Ignition Facility

We investigate yield degradation due to applied low mode P2 and P4 asymmetries in layered inertial confinement fusion implosions. This study has been performed with a large database of >600 2D simulations. We show that low mode radiation induced drive asymmetries can result in significant deviation between the core hot spot shape and the fuel ρR shape at peak compression. In addition, we show that significant residual kinetic energy at peak compression can be induced by these low mode asymmetries. We have developed a metric, which is a function of the hot spot shape, fuel ρR shape, and residual kinetic energy at peak compression, that is well correlated to yield degradation due to low mode shape perturbations. It is shown that the ρR shape and residual kinetic energy cannot, in general, be recovered by inducing counter asymmetries to make the hot core emission symmetric. In addition, we show that the yield degradation due to low mode asymmetries is well correlated to measurements of time dependent shape throughout the entire implosion, including early time shock symmetry and inflight fuel symmetry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Z-dependence analysis of M x-ray production cross sections for heavy elements with 60≤Z≤90 by protons impact

Motivated by the large deviation between the experiment and the predictions of the most often used model of ionization process by a charged particle, namely ECPSSR model, a large database of experimental M-shell X-ray production cross-sections by protons energies varying from 0.1 to 4.0 MeV for elements with atomic number 60 ≤ Z ≤ 90, is collected from various sources published from 1980 till 2009 to deduce an empirical M x-ray production cross section. This latter is then deduced from the available experimental data as a function of the scaled velocity parameter by using the whole range of elements (collective analysis) or by introducing the dependence of these cross sections on the atomic number of the target, noted as “Z-dependence analysis” in addition to the collective one. The corresponding results and their deviation from the experimental data are presented for selected elements. Also, a comparison is made for selected elements between our results and other theoretical as well as experimental works.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2018

Filamentary velocity scaling validation in the TCV tokamak

A large database of reciprocating probe data from the edge plasma of TCV (Tokamak à Configuration Variable) is used to test the radial velocity scalings of filaments from analytical theory. The measured velocities are mainly scattered between zero and a maximum velocity which varies as a function of size and collisionality in agreement with the analytical scalings. The scatter is consistent with mechanisms that tend to slow the velocity of individual filaments. While the radial velocities were mainly clustered between 0.5 and 2 km/s, a minority reached outward velocities as high as 5 km/s or inward velocities as high as –4 km/s. Inward moving filaments are only observed in regions of high poloidal velocity shear in discharges with B × ∇B away from the X-point, a new finding. Here, the filaments have diameters clustered between 3 and 11 mm, and normalized sizes $\hat{a}$ clustered between 0.3 and 1.1, such that most filaments populate the resistive-ballooning regime; therefore, most of the filaments in TCV have radial velocities with little or no dependence on collisionality. Improvements in cross-correlation techniques and conditional averaging techniques are discussed which reduce the sizes determined for the largest filaments, including those larger than the scrape-off layer.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Analytic stability boundaries for compressional and global Alfvén eigenmodes driven by fast ions. I. Interaction via ordinary and anomalous cyclotron resonances

Conditions for net fast ion drive are derived for beam-driven, sub-cyclotron compressional (CAE) and global (GAE) Alfvén eigenmodes, such as those routinely observed in spherical tokamaks such as NSTX(-U) and MAST. Both co- and counter-propagating CAEs and GAEs are investigated, driven by the ordinary and anomalous Doppler-shifted cyclotron resonance with fast ions. Whereas prior results were restricted to vanishingly narrow distributions in velocity space, broad parameter regimes are identified in this work which enable an analytic treatment for realistic fast ion distributions generated by neutral beam injection. The simple, approximate conditions derived in these regimes for beam distributions of realistic width compare well to the numerical evaluation of the full analytic expressions for fast ion drive. Additionally, previous results in the very narrow beam case are corrected and generalized to retain all terms in ω/ω ci and |k ∥ /k ⊥ |, which are often assumed to be small parameters but can significantly modify the conditions of drive and damping when they are non-negligible. Lastly, favorable agreement is demonstrated between the approximate stability criterion, simulation results, and a large database of NSTX observations of cntr-GAEs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Transfer learning driven design optimization for inertial confinement fusion

Transfer learning is a promising approach to create predictive models that incorporate simulation and experimental data into a common framework. In this technique, a neural network is first trained on a large database of simulations and then partially retrained on sparse sets of experimental data to adjust predictions to be more consistent with reality. Previously, this technique has been used to create predictive models of Omega [Humbird et al., IEEE Trans. Plasma Sci. 48, 61–70 (2019)] and NIF [Humbird et al., Phys. Plasmas 28, 042709 (2021); Kustowski et al., Mach. Learn. 3, 015035 (2022)] inertial confinement fusion (ICF) experiments that are more accurate than simulations alone. Here, in this work, we conduct a transfer learning driven hypothetical ICF campaign in which the goal is to maximize experimental neutron yield via Bayesian optimization. The transfer learning model achieves yields within 5% of the maximum achievable yield in a modest-sized design space in fewer than 20 experiments. Furthermore, we demonstrate that this method is more efficient at optimizing designs than traditional model calibration techniques commonly employed in ICF design. Such an approach to ICF design could enable robust optimization of experimental performance under uncertainty.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Estimating the carbon footprint of computational fluid dynamics

In this study, computational resources have grown exponentially in the past few decades. These machines make possible research and design in fields as diverse as medicine, astronomy, and engineering. Despite ever-increasing computational capabilities, direct simulation of complex systems has remained challenging owing to the degrees of freedom involved. At the cusp of exascale computing, high-resolution simulation of practical problems with minimal model assumptions may soon experience a renaissance. However, growing reliance on modern computers comes at the cost of a growing carbon footprint. To illustrate this, we examine historic computations in fluid dynamics where larger computers have afforded the opportunity to simulate flows at increasingly relevant Reynolds numbers. Under a variety of flow configurations, the carbon footprint of such simulations is found to scale roughly with the fourth power of Reynolds number. This is primarily explained by the computation cost in core-hours, which is also described by similar scaling, though regional differences in renewable energy use also play a role. Using the established correlation, we examine a large database of simulations to develop estimates for the carbon footprint of computational fluid dynamics in a given year. Collectively, the analysis provides an additional benchmark for new computations where, in addition to balancing considerations of model fidelity, carbon footprint should also be considered.

42 ENGINEERING↗
DOE OSTI2024

Diagnosing hot-spot symmetry in surrogate ignition experiments via secondary DT-neutron spectroscopy at the NIF

The directional energy spectrum of neutrons generated from the in-flight fusion reaction of 1-MeV tritons contains information about the hot-spot symmetry. The National Ignition Facility (NIF) fields Symmetry Capsule (Symcap) implosions, which have historically measured the symmetry of the radiation, drive by measuring the hot-spot shape via x-ray self-emission. Symcaps are used to tune the hot-spot symmetry for ignition experiments at the NIF. This work shows the relationship between directional secondary DT-n spectra and x-ray imaging data for a large database of Symcap implosions. A correlation is observed between the relative widths of the DT-n spectra measured with nTOFs and the shape measured with x-ray imaging. A Monte Carlo model, which computes the directional secondary DT-n spectrum, is used to interpret the results. A comparison of the x-ray and secondary DT-n data with the Monte Carlo model indicates that 56% of the variance between the two datasets is explained by a P2 asymmetry. More advanced simulations using HYDRA suggest that the unaccounted variance is due to P1 and P4 asymmetries present in the hot spot. The comparison of secondary DT-n data and x-ray imaging data to the modeling shows the DT-n data contain important information that supplements current P2 measurements and contain new information about the P1 asymmetry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Validation of the GFS model for gyrokinetic stability of NSTX pedestal data

This study presents a large database validation of the gyro fluid system (GFS) model for linear gyrokinetic stability for high-mode (H-mode) edge transport barrier conditions in the national spherical torus experiment (NSTX) tokamak. The database of linear stability calculations with the CGYRO gyrokinetic code was produced using plasma profile measurements from NSTX discharges to identify kinetic ballooning modes (KBM), trapped electron modes (TEM), and micro-tearing modes (MTM) that limit the pressure profile gradient in the H-mode barrier. A novel Bayesian optimization approach determines optimal resolution parameters for GFS specifically for spherical tokamak pedestal conditions. Our results demonstrate that GFS, with optimized resolution, can achieve accurate linear stability analysis in NSTX pedestal conditions for reduced resolution compared to CGYRO. GFS can accurately find the KBM, TEM, and MTM instability branches. Parametric analysis reveals that GFS accuracy in this extreme pedestal parameter range is degraded for low magnetic shear and near the separatrix conditions. These findings establish GFS as a fast linear eigenmode solver for spherical tokamak pedestal gyrokinetic stability and demonstrate a systematic methodology for determining the optimum resolution settings.

Yang, Minglei [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2023

Toward Statistical Real-Time Power Fault Detection

We propose statistical fault detection methodology based on high-frequency data streams that are becoming available in modern power grids. Our approach can be treated as an online (sequential) change point monitoring methodology. However, due to the mostly unexplored and very nonstandard structure of high-frequency power grid streaming data, substantial new statistical development is required to make this methodology practically applicable. The paper includes development of scalar detectors based on multichannel data streams, determination of data-driven alarm thresholds and investigation of the performance and robustness of the new tools. Due to a reasonably large database of faults, we can calculate frequencies of false and correct fault signals, and recommend implementations that optimize these empirical success rates.

bolted faults↗
DOE OSTI2014

Beyond the brim of the hat: Kinematics of globular clusters out to large radii in the Sombrero galaxy

We have obtained radial velocity measurements for 51 new globular clusters around the Sombrero galaxy. These measurements were obtained using spectroscopic observations from the AAOmega spectrograph on the Anglo-Australian Telescope and the Hydra spectrograph at WIYN. Combining our own past measurements and velocity measurements obtained from the literature, we have constructed a large database of radial velocities that contains a total of 360 confirmed globular clusters. Previous studies' analyses of the kinematics and mass profile of the Sombrero globular cluster system have been constrained to the inner ∼9' (∼24 kpc or ∼5R{sub e} ), but our new measurements have increased the radial coverage of the data, allowing us to determine the kinematic properties of M104 out to ∼15' (∼41 kpc or ∼9R{sub e} ). We use our set of radial velocities to study the GC system kinematics and to determine the mass profile and V-band mass-to-light profile of the galaxy. We find that M/L{sub V} increases from 4.5 at the center to a value of 20.9 at 41 kpc (∼9R{sub e} or 15'), which implies that the dark matter halo extends to the edge of our available data set. We compare our mass profile at 20 kpc (∼4R{sub e} or ∼7.'4) to the mass computed from X-ray data and find good agreement. We also use our data to look for rotation in the globular cluster system as a whole, as well as in the red and blue subpopulations. We find no evidence for significant rotation in any of these samples.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

PRIOR FLARING AS A COMPLEMENT TO FREE MAGNETIC ENERGY FOR FORECASTING SOLAR ERUPTIONS

From a large database of (1) 40,000 SOHO/MDI line-of-sight magnetograms covering the passage of 1300 sunspot active regions across the 30 Degree-Sign radius central disk of the Sun, (2) a proxy of each active region's free magnetic energy measured from each of the active region's central-disk-passage magnetograms, and (3) each active region's full-disk-passage history of production of major flares and fast coronal mass ejections (CMEs), we find new statistical evidence that (1) there are aspects of an active region's magnetic field other than the free energy that are strong determinants of the active region's productivity of major flares and fast CMEs in the coming few days; (2) an active region's recent productivity of major flares, in addition to reflecting the amount of free energy in the active region, also reflects these other determinants of coming productivity of major eruptions; and (3) consequently, the knowledge of whether an active region has recently had a major flare, used in combination with the active region's free-energy proxy measured from a magnetogram, can greatly alter the forecast chance that the active region will have a major eruption in the next few days after the time of the magnetogram. The active-region magnetic conditions that, in addition to the free energy, are reflected by recent major flaring are presumably the complexity and evolution of the field.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Interstellar flow and temperature determination with IBEX: Robustness and sensitivity to systematic effects

The Interstellar Boundary Explorer (IBEX) samples the interstellar neutral (ISN) gas flow of several species every year from December through late March when the Earth moves into the incoming flow. The first quantitative analyses of these data resulted in a narrow tube in four-dimensional interstellar parameter space, which couples speed, flow latitude, flow longitude, and temperature, and center values with approximately 3° larger longitude and 3 km s{sup −1} lower speed, but with temperatures similar to those obtained from observations by the Ulysses spacecraft. IBEX has now recorded six years of ISN flow observations, providing a large database over increasing solar activity and using varying viewing strategies. In this paper, we evaluate systematic effects that are important for the ISN flow vector and temperature determination. We find that all models in use return ISN parameters well within the observational uncertainties and that the derived ISN flow direction is resilient against uncertainties in the ionization rate. We establish observationally an effective IBEX-Lo pointing uncertainty of ±0.°18 in spin angle and confirm an uncertainty of ±0.°1 in longitude. We also show that the IBEX viewing strategy with different spin-axis orientations minimizes the impact of several systematic uncertainties, and thus improves the robustness of the measurement. The Helium Warm Breeze has likely contributed substantially to the somewhat different center values of the ISN flow vector. By separating the flow vector and temperature determination, we can mitigate these effects on the analysis, which returns an ISN flow vector very close to the Ulysses results, but with a substantially higher temperature. Due to coupling with the ISN flow speed along the ISN parameter tube, we provide the temperature T{sub VISN∞}=8710+440/−680 K for V{sub ISN∞}=26 km s{sup −1} for comparison, where most of the uncertainty is systematic and likely due to the presence of the Warm Breeze.

79 ASTRONOMY AND ASTROPHYSICS↗