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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

SALT2 versus SALT3: updated model surfaces and their impacts on type Ia supernova cosmology

ABSTRACT For the past decade, SALT2 has been the most common model used to fit Type Ia supernova (SN Ia) light curves for dark energy analyses. Recently, the SALT3 model was released, which upgraded a number of model features but has not yet been used for measurements of dark energy. Here, we evaluate the impact of switching from SALT2 to SALT3 for a SN cosmology analysis. We train SALT2 and SALT3 on an identical training sample of 1083 well-calibrated Type Ia supernovae, ensuring that any differences found come from the underlying model framework. We publicly release the results of this training (the SALT ‘surfaces’). We then run a cosmology analysis on the public Dark Energy Survey 3-Yr Supernova data sample (DES-SN3YR), and on realistic simulations of those data. We provide the first estimate of the SN + CMB systematic uncertainty arising from the choice of SALT model framework (i.e. SALT2 versus SALT3), Δw = + 0.001 ± 0.005 – a negligible effect at the current level of dark energy analyses. We also find that the updated surfaces are less sensitive to photometric calibration uncertainties than previous SALT2 surfaces, with the average spectral energy density dispersion reduced by a factor of two over optical wavelengths. This offers an opportunity to reduce the contribution of calibration errors to SN cosmology uncertainty budgets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Machine-learned quantum molecular dynamics calculations of warm dense equation of state and ionic transport coefficients of deuterated water

White dwarf models require accurate equations of state and ionic transport coefficients in the warm dense matter regime, where kinetic theory models and tabulated equations of state are often inaccurate. In this work, spectral-partitioned density functional theory and machine-learned interatomic potentials are combined to perform large-scale, first-principles quantum molecular dynamics simulations of deuterated water (D 2 O) near the principal Hugoniot. This approach retains Kohn-Sham accuracy while achieving orders-of-magnitude speedup, yielding converged equation of state and transport properties over a broad pressure and temperature range. The results reveal the thermodynamic conditions under which ionic transport models for interdiffusivity and shear viscosity converge and identify those in closest agreement with density functional theory benchmarks at temperatures in the warm dense matter regime. The present framework extends first-principles transport calculations to higher temperatures than previously achieved, and provides an efficient, scalable, and general approach for studying transport properties in complex multicomponent mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Efficient perturbation-tracking method for directly probing the spectral phonon properties from molecular dynamics simulations

Existing methods for directly extracting the spectral phonon properties from molecular dynamics (MD) simulations, like the normal mode analysis (NMA) and spectral energy density analysis, all require a very long simulation time to produce reliable results with good convergence. So far, these methods are mainly applied in studies using small systems and with empirical potentials, as the heavy computational load has greatly hindered their further applications. Here we propose a perturbation-tracking (PT) method for directly probing the mode-wise phonon anharmonic frequencies and lifetimes. We show that results obtained from our method are in excellent agreement with those from the conventional NMA approach, using Si as the model material system. Comparing with the NMA approach, the PT method offers a greater accuracy and significant improvement of efficiency. It takes an average of two orders of magnitude and up to three orders of magnitude less simulation time to obtain the same lifetime result of a phonon mode with intermediate to high accuracy. Meanwhile, our method preserves all the dynamics of probed phonon mode from a particular state, which means it is capable of studying the transient thermal transport processes in a nonequilibrium system. Besides the exceptional efficiency, our method also comes with freedom to choose to probe only those modes of interest. This makes it ideal for use with large systems and in computationally demanding applications, such as ab initio MD simulations. Moreover, the PT method we propose here is very straightforward and easy to implement.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Experimental Investigation of Subcritical Neutron and Gamma Noise Methods at the Seven Percent Critical Experiment (7uPCX)

As part of a collaborative international effort organized by the Lawrence Livermore National Laboratory (LLNL), with key participants from the Institut de radioprotection et de sûreté nucléaire (IRSN), Los Alamos National Laboratory (LANL), and the Sandia National Laboratories (SNL), a series of high-multiplication subcritical neutron and gamma noise measurements was planned and executed. The primary aim of this article was to advance detector technology, assess the validity of gamma noise for subcriticality measurements, and nuclear criticality safety, focusing on collecting list-mode or time-series data from various reactor configurations with multiplication values ranging from 20 to 310. This comprehensive dataset enabled a detailed comparative analysis of multiple detector systems and the results of both neutron and gamma noise measurements. In this work, we focus on experimentally comparing the results from neutron and gamma noise measurements. We note good agreement between estimations of the prompt neutron decay constant and demonstrate the effects of changing reactor geometry on the efficiency of the differing methods. Our results agree well with independent experimental measurements and simulations performed by LLNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

High-efficiency, single-stage tunable optical parametric amplifier for visible photocathode applications

In this work we present a single-stage optical parametric amplifier (OPA) with an average conversion efficiency up to 38%, tunable between 1.01 and 1.18 µm. The OPA seed is produced by a gain-managed nonlinear fiber amplifier. Numerical modeling of the seed pulse generation shows a linear chirp, a smoothly broadened redshifted spectrum, and a high spectral energy density. When up-converted to the visible through second-harmonic generation, the signal pulses are suitable for visible photocathode excitation.

14 SOLAR ENERGY↗
DOE OSTI2025

On Possibilities of Using Edge Radiation for X-ray and Electron Beam Diagnostics at Bending Magnet Beamlines of NSLS-II

Spectral flux density distributions of long-wavelength Edge Radiation, i.e. radiation generated by relativistic electrons at edges of bending magnets in a storage ring are described, both analytically and numerically. Possibilities of using this radiation for the alignment of optical components of bending magnet beamlines at NSLS-II and for non-destructive X-ray and electron beam diagnostics at these beamlines are discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

In Situ Prediction of Microstructure and Mechanical Properties in Laser-Remelted Al-Si Alloys: Towards Enhanced Additive Manufacturing

Laser surface remelting of aluminum alloys has emerged as a promising technique to enhance mechanical properties through refined microstructures. This process involves rapid cooling rates ranging from 10 3 to 10 8 °C/s, which increase solid solubility within aluminum alloys, shifting their eutectic composition to a larger value of silicon content. Consequently, the resulting microstructure combines a strengthened aluminum matrix with silicon fibers. This study focuses on the laser scanning of Al-Si aluminum alloy to reduce the size of aluminum matrix spacings and transform fibrous silicon particles from micrometer to nanometer dimensions. Analysis revealed that the eutectic structure contained 17.55% silicon by weight, surpassing the equilibrium eutectic composition of 12.6% silicon. Microstructure dimensions within the molten zones, termed ‘melt pools’, were extensively examined using Scanning Electron Microscopy (SEM) at intervals of approximately 20 μm from the surface. A notable increase in hardness, exceeding 50% compared to the base plate, was observed in the melt pool regions. Thus, it is exemplified that laser surface remelting introduces a novel strengthening mechanism in the alloy. Moreover, this study develops an in situ method for predicting melt pool properties and dimensions. A predictive model is proposed, correlating energy density and spectral signals emitted during laser remelting with mechanical properties and melt pool dimensions. This method significantly reduces characterization time from days to seconds, offering a streamlined approach for future studies in additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Temporal Properties of Compressible Magnetohydrodynamic Turbulence

Describing the temporal properties of compressible magnetohydrodynamic (MHD) turbulence is a fundamental problem that has important implications for particle acceleration and transport in astrophysical plasmas. Here, by carefully analyzing the spatial and temporal properties of compressible MHD turbulence, we derive a new spectral power density function that is supported by simulations. This new function reveals that the low-frequency fluctuations are dominated by modes with small parallel wavenumbers with respect to the mean background magnetic field. Furthermore, for fluctuations with dynamically significant parallel wavenumbers, broadening around their eigenfrequencies is described by this function, which is in close agreement with simulations. We use this formalism to present the scaling properties of individual MHD modes. Such broadening is a direct consequence of nonlinear processes and is different for the three fundamental MHD modes. Our results provide a new window to investigate the temporal properties of turbulence and will enable further studies on the interaction between compressible MHD turbulence and energetic plasmas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Exploring high-intensity laser-driven secondary sources via high-order spectral pulse shaping for high-energy-density experiments

We present here the results of an investigation that aims to explore the impact of spectral pulse shaping on the generation of high-energy electrons (>1 MeV) and x rays (∼5–9 keV) using a high-intensity (I∼10 21 W/cm 2 ) laser system. The study involved a systematic scan of a broad parameter space in group delay dispersion and third-order dispersion, with variations up to 4 × 10 3 fs −2 and 6 × 10 4 fs −3 , respectively, to identify optimal conditions for enhancing secondary source yields. Several spectral phase conditions were found to significantly enhance the generation of hot electrons and x rays by amounts reaching up to 50% relative to the transform-limited pulse. The experiment, conducted at the Scarlet laser facility (800 nm, 5 J, 30 fs) at the Ohio State University, highlights the potential of spectral pulse shaping as a powerful tool for tuning secondary laser-driven sources. These findings are particularly relevant for advancing brighter x-ray and electron probes for high-energy-density science.

Physics - Plasma physics↗
DOE OSTI2021

Utah FORGE: Well 56-32 Drilling Data and Logs

This dataset consists of drilling data (Pason data spreadsheets, daily reports, days v. depth, mud logs), Schlumberger logs (FMI, shear anisotropy analysis, memory, sonic, array induction/spectral density/dual spaced neutron/gamma ray/caliper, spectral GR/temperature, and Gardner density correlation), and an end of well report (EOWR) for Utah FORGE well 56-32. This is a vertical well that will be used for seismic monitoring. It was drilled between February 7th and February 21st 2021 to a depth of 9,145 feet. More information about this well can be found at: https://utahforge.com/2021/02/09/drilling-progress-of-well-56-32/ (linked below)

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

All-Order Full-Coulomb Quantum Spectral Line-Shape Calculations

Understanding how atoms interact with hot dense matter is essential for astrophysical and laboratory plasmas. Interactions in high-density plasmas broaden spectral lines, providing a rare window into interactions that govern, for example, radiation transport in stars. However, up to now, spectral line-shape theories employed at least one of three common approximations: second-order Taylor treatment of broadening operator, dipole-only interactions between atom and plasma, and classical treatment of perturbing electrons. In this Letter, we remove all three approximations simultaneously for the first time and test the importance for two applications: neutral hydrogen and highly ionized magnesium and oxygen. Finally, we found 15%–50% change in the spectral line widths, which are sufficient to impact applications including white-dwarf mass determination, stellar-opacity research, and laboratory plasma diagnostics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Electronic structure of Alq 3 and Liq using soft X-ray spectroscopy and density functional theory calculation

We show the electronic structure of aluminum tris-8-hydroxyquinoline (Alq 3 ) and 8-hydroquinolatolithium (Liq) was investigated using a combination of X-ray emission spectroscopy (XES), X-ray absorption spectroscopy (XAS), X-ray photoelectron spectroscopy (XPS), and spectral simulation with density functional theory. The chemical bonding states of Alq 3 and Liq were analyzed using XPS core-level spectra. The band gaps of Alq 3 and Liq were measured by combining the XAS and XES results. Additionally, resonant and non-resonant XES were used to measure the density of states for O sites in the molecules.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Significant DBSCAN+: Statistically Robust Density-based Clustering

Cluster detection is important and widely used in a variety of applications, including public health, public safety, transportation, and so on. Given a collection of data points, we aim to detect density-connected spatial clusters with varying geometric shapes and densities, under the constraint that the clusters are statistically significant. The problem is challenging, because many societal applications and domain science studies have low tolerance for spurious results, and clusters may have arbitrary shapes and varying densities. As a classical topic in data mining and learning, a myriad of techniques have been developed to detect clusters with both varying shapes and densities (e.g., density-based, hierarchical, spectral, or deep clustering methods). However, the vast majority of these techniques do not consider statistical rigor and are susceptible to detecting spurious clusters formed as a result of natural randomness. On the other hand, scan statistic approaches explicitly control the rate of spurious results, but they typically assume a single “hotspot” of over-density and many rely on further assumptions such as a tessellated input space. To unite the strengths of both lines of work, we propose a statistically robust formulation of a multi-scale DBSCAN, namely Significant DBSCAN+, to identify significant clusters that are density connected. As we will show, incorporation of statistical rigor is a powerful mechanism that allows the new Significant DBSCAN+ to outperform state-of-the-art clustering techniques in various scenarios. We also propose computational enhancements to speed-up the proposed approach. Experiment results show that Significant DBSCAN+ can simultaneously improve the success rate of true cluster detection (e.g., 10–20% increases in absolute F1 scores) and substantially reduce the rate of spurious results (e.g., from thousands/hundreds of spurious detections to none or just a few across 100 datasets), and the acceleration methods can improve the efficiency for both clustered and non-clustered data.

Computer Science↗
DOE OSTI2023

Efficient Solar Spectrum-Like White-Light Emission in Zinc-Based Zero-Dimensional Hybrid Metal Halides

Organic–inorganic metal halides (OIMHs) with high-efficiency solar spectrum-like emission are attracting broad and current interest. Here, in this work, five 0D Zn-based hybrid halides are synthesized based on aromatic organic cations with different carbon-chain lengths: C 6 H 5 CH 2 NH 3 + (PMA + ) and C 6 H 5 (CH 2 ) 4 NH 3 + (PBA + ). (PMA) 2 ZnCl 4 exhibits the highest photoluminescence quantum yield of 37.2% of reported Zn-based white-emission OIMHs. The emission spectrum of (PBA) 2 ZnI 4 indicates a color rendering index of 98, which is the highest among single-component white-light-emitting phosphors. Spectral characterizations and density functional theory calculations demonstrate that the extremely broad emission of (PBA) 2 ZnI 4 originates from the synergistic emission of organic cations and self-trapped excitons. The optical properties of the obtained (PMA) 2 ZnBr 4 , (PMA) 2 ZnI 4 ·H 2 O, and (PBA) 2 ZnCl 4 are also characterized for comparison, and with the same organic cations, the PLQY decreases from chloride to bromide to iodide. This work demonstrates that the selection of appropriate organics and halogens can enable fine tuning of single-component white-light emission, satisfying varying needs for solid-state lighting.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Near-Infrared Emission from Sulfur Heteroatom Defects in Single-Walled Carbon Nanotubes

Quantum defects introduced into single-walled carbon nanotubes (SWCNTs) that support near-infrared emission are promising candidates for many applications. Here, we present a type of quantum defect in which sulfur atoms are incorporated into the crystal lattice of SWCNTs through their reactions with a mild reducing agent, sodium dithionite. When radical anions generated by sodium dithionites react with (6,5)-SWCNTs, two new emission features emerge at 1120 and 1250 nm. Comparing these spectral features with density functional theory calculation results, we attribute them to defects with episulfide or thioether structures. Here, by investigating the influences of reaction conditions including reactant concentration, light irradiation, and solvent type, we identify the reaction mechanism between SWCNTs and sodium dithionite and achieve good control over defect densities. Due to the intrinsic reactivity of sulfur species, the sulfur-containing quantum defects discovered here may facilitate the introduction of more complex and functionally diverse moieties into SWCNTs.

Anions↗