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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 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Sub-Ångström-resolution MicroED Using a Direct Detection Camera

The recent development of microcrystal electron diffraction (MicroED) in electron cryo-microscopy (cryo-EM) has addressed many of the challenges of X-ray crystallography [1], filling a long-standing need in organic chemistry for rapid and accurate high-resolution structural characterization [2]. Like X-ray crystallography, this is also a diffraction technique requiring crystalline specimens, but because high energy electrons have a more favorable ration of elastic to inelastic scattering [3], MicroED can acquire data using crystals that are orders of magnitude smaller than those needed for X-ray crystallography—even as small as 50 nm in length [4]. Additionally, the instrumentation required for MicroED is readily available, as many chemistry and biology labs already have access to cryo-capable transmission electron microscopes (TEM).

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

Renewable Activated Carbon Sorbent for the Desulfurization of Liquid Fuels

In recent years, significant efforts have been devoted to the reduction of sulfur levels in transportation fuels in order to reach regulatory limits and reduce the emission of harmful SO x into the atmosphere. In particular, adsorptive desulfurization (ADS) has the potential to produce zero-sulfur fuels without the need for a high energy intensity process, high H 2 pressure, and long process times as in the case of other technologies such as hydrodesulfurization. In this work, we have demonstrated the effectiveness of renewable activated carbons derived from food waste (FWAC) for the ADS of model jet and diesel fuels. The optimal FWAC materials were those fabricated to maximize the micropore volume, providing available sites for the adsorption of dibenzothiophene (DBT) and dimethyldibenzothiophene (DMDBT). The FWAC had a greater sulfur adsorption capacity than commercial AC, Y zeolite sorbents, and AC derived from other biomass sources including miscanthus, coconut shell, and walnut shell. Elemental analysis suggests that the inorganic impurities inherent in food waste, notably K, Ca, P, and Na, may contribute to its improved sulfur adsorption compared to other AC materials. Microscopy and X-ray diffraction studies further demonstrated the presence of inorganic species on FWAC that may provide active sites for the chemisorption of sulfur molecules.

Adsorption↗
DOE OSTI2024

The Electron Spectro-Microscopy (ESM) Beamline at NSLS-II

Photoelectron spectroscopy is a primary tool for the study of the electronic structure of materials and the chemical composition of surfaces. High-resolution angle-resolved photoemission spectroscopy (ARPES) has the unique ability to map the energy bands in momentum space. Furthermore, going beyond the single particle picture, the self-energy corrections caused by correlations in solids can be extracted from the analysis of the emission line shape. The current level of refinement, in terms of energy and angular resolution (ΔE < 1 meV, Δθ < 0.1°), makes the technique sensitive to the lowest energy excitations and the dynamics of electrons, which in turn virtually determine all the macroscopic properties of any system and govern the chemical, electrical, magnetic, and physical processes. Similarly important, X-ray photoelectron microscopy (XPEEM), combined with the low-energy electron microscopy (LEEM), is indispensable in probing the complexity of chemical, structural, electronic and magnetic properties of surfaces and shallow interfaces, with the spatial resolution of few tens of nanometer (nm). The Electron-Spectro-Microscopy beamline (ESM) has been recently commissioned at NSLS-II and is now in operation. The primary spectroscopic technique is photoemission, performed over a wide energy range with control of light polarization and in a variety of flux/resolution conditions. The beamline has two experimental end stations that allow to perform ARPES and XPEEM/LEEM, separately. The ARPES end station focuses on high energy-resolution work, with spot-size of a few microns. The XPEEM/LEEM end station is a full-field microscope (XPEEM) operating either with the synchrotron generated X-rays (XPEEM), or with an internal electron gun (LEEM). Spatial resolution is crucial in studies of newly synthesized complex materials since they are often initially available only as small specimens (typically micron size). Furthermore, chemical inhomogeneities on surfaces are often an integral part of surface chemical processes. Finally, the ESM beamline with X-ray spots of few microns is optimized to study the electronic structure of novel materials with microscopy capabilities.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Spontaneous Valley Polarization of Itinerant Electrons

Memory or transistor devices based on an electron’s spin rather than its charge degree of freedom offer certain distinct advantages and comprise a cornerstone of spintronics. Recent years have witnessed the emergence of a new field, valleytronics, which seeks to exploit an electron’s valley index rather than its spin. An important component in this quest would be the ability to control the valley index in a convenient fashion. Here we show that the valley polarization can be switched from zero to 1 by a small reduction in density, simply tuned by a gate bias, in a two-dimensional electron system. This phenomenon, which is akin to Bloch spin ferromagnetism, arises fundamentally as a result of electron-electron interaction in an itinerant, dilute electron system. Essentially, the kinetic energy favors an equal distribution of electrons over the available valleys, whereas the interaction between electrons prefers single-valley occupancy below a critical density. The gate-bias-tuned transition we observe is accompanied by a sudden, twofold change in sample resistance, making the phenomenon of interest for potential valleytronic transistor device applications. Finally, our observation constitutes a quintessential demonstration of valleytronics in a very simple experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Electron spin coherence on a solid neon surface

We report a single electron floating on the surface of a condensed noble-gas liquid or solid can act as a spin qubit with ultralong coherence time, thanks to the extraordinary purity of such systems. Previous studies suggest that the electron spin coherence time on a superfluid helium (He) surface can exceed 100 s. In this paper, we present theoretical studies of the electron spin coherence on a solid neon (Ne) surface, motivated by our recent experimental realization of single-electron charge qubit on solid Ne. The major spin decoherence mechanisms investigated include the fluctuating Ne diamagnetic susceptibility due to thermal phonons, the fluctuating thermal current in normal metal electrodes, and the quasi-statically fluctuating nuclear spins of the 21 Ne ensemble. We find that at a typical experimental temperature about 10 mK in a fully superconducting device, the electron spin decoherence is dominated by the third mechanism via electron–nuclear spin–spin interaction. For natural Ne with 2700 ppm abundance of 21 Ne, the estimated inhomogeneous dephasing time ${T}_{2}^{*}$ is around 0.16 ms, already better than most semiconductor quantum-dot spin qubits. For commercially available, isotopically purified Ne with 1 ppm of 21 Ne, ${T}_{2}^{*}$ can be 0.43 s. Under the application of Hahn echoes, the coherence time T 2 can be improved to 30 ms for natural Ne and 81 s for purified Ne. Therefore, the single-electron spin qubits on solid Ne can serve as promising new spin qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Fusion Materials Research at Oak Ridge National Laboratory in Fiscal Year 2023

The materials science challenge of providing a suite of suitable materials to satisfy the technology to achieve fusion energy is addressed in this ORNL program. The inability of currently available materials and components to withstand the harsh fusion nuclear environment requires development of new materials, and an understanding of their response to the fusion environment. The overarching goal of the ORNL Fusion Materials program is to provide the applied materials science support and materials understanding to underpin the ongoing DOE Office of Science—Fusion Energy Sciences program, in parallel with developing the materials for fusion power systems. In this effort the program continues to be integrated both with the larger U.S. and international fusion materials communities and with the U.S. and international fusion design and technology communities. The excitement of this program comes from the priorities given to this subject in the two recent fusion reviews, by the FESAC and NAS committees. An important element of those recommendations is the support for pivoting the national R&D emphasis to the Fusion Materials and Technologies (FM&T), the long-advocated Fusion Prototypic Neutron Source, and for the Fusion Pilot Plant study that will help focus program direction and efforts. Furthermore, the surge of venture capital investment into the private fusion industry start-ups over the last few years is anticipated to help accelerate all aspects of the fusion energy development. This twelfth annual report of the ORNL (Oak Ridge National Laboratory) Fusion Reactor Materials Program summarizes the accomplishments in Fiscal Year 2023 (FY2023). The year was the first to return to full post-COVID-restriction operations, with students and international assignees no longer impacted by COVID restrictions, as in FY20-21-22. Following the pattern of planning used in this program, work for the year FY2023 focused on having the data and productivity to support a strong presence at the International Conference on Fusion Reactor Materials (ICFRM) 21, organized by Spain and occurred in October 2023. Twenty-nine ORNL-led abstracts were submitted, with all accepted. Four were invited presentations, nine contributed oral, fourteen posters, and two withdrawn due to unforeseen circumstances. Additionally, nine external abstracts with ORNL contributing authors were presented. These will be reported in the FY24 report next year.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

An Optical Overview of Blazars with LAMOST. II. Gamma-Ray Blazar Candidates and Updated Classifications

Blazars represent the dominant class of associated γ-ray sources detected by the Fermi Large Area Telescope (LAT). However, in the more recent release of the Fourth Fermi-LAT Point Source Catalog (4FGL), ∼25% of the sources associated with lower-energy counterparts show a multifrequency behavior similar to that of blazars, but lacks an optical spectroscopic confirmation of their nature and are therefore classified as Blazar Candidates of Uncertain Type (BCUs). A particularly challenging task in blazar studies is to classify these BCUs and, when possible to estimate their redshifts, in particular for BL Lac objects, characterized by almost featureless optical spectra with only weak emission lines. Continuing our study of blazars with Large Sky Area Multi-Object Fiber Spectroscopic Telescope (LAMOST) optical spectral data, we perform an extensive search for optical spectra available in the LAMOST Data Release 6 archive. Our aim is confirming the blazar nature of BCUs and to test if new data can allow us to get a redshift estimate for BL Lac objects that lack measurement, as well as to search for and discover changing-look blazars. We selected sources out of the 4FGL catalog, the list of targets from our follow-up spectroscopic campaign of unidentified and/or unassociated γ-ray sources, and the Roma-BZCAT multifrequency catalog of blazars, finding a total of 42 sources with available LAMOST DR6 spectra. We confirmed the blazar-like nature of four blazar candidates . For the remaining 37 sources we confirm their previous classification.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

How to GIWAXS: Grazing Incidence Wide Angle X‐Ray Scattering Applied to Metal Halide Perovskite Thin Films

Abstract The frequency of reports utilizing synchrotron‐based grazing incident wide angle X‐ray scattering (GIWAXS) to study metal halide perovskite thin films has exploded recently, as this technique has proven invaluable for understanding several structure‐property relationships that fundamentally limit optoelectronic performance. The GIWAXS geometry and temporal resolution are also inherently compatible with in situ and operando setups (including ISOS protocols), and a relatively large halide perovskite research community has deployed GIWAXS to unravel important kinetic and dynamic features in these materials. Considering its rising popularity, the aim here is to accelerate the required learning curve for new experimentalists by clearly detailing the underlying analytical concepts which can be leveraged to maximize GIWAXS studies of polycrystalline thin films and devices. Motivated by the vast range of measurement conditions offered, together with the wide variety of compositions and structural motifs available (i.e., from single‐crystal and polycrystalline systems, to quantum dots and layered superlatices), a comprehensive framework for conducting effective GIWAXS experiments is outlined for different purposes. It is anticipated that providing a clear perspective for this topic will help elevate the quality of future GIWAXS studies—which have become routine—and provide the impetus required to develop novel GIWAXS approaches to resolve unsettled scientific questions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Informing forest carbon inventories under the Paris Agreement using ground-based forest monitoring data

Human interactions with forests have shaped Earth's climate for millennia and will continue to do so as we target net-zero emission goals. Accurately characterizing these climate impacts requires making reliable forest carbon data available for forest monitoring and planning. Here, we develop a semi-automated process for submitting forest carbon measurements from the largest relevant scientific database to the International Panel on Climate Change's Emission Factor Database, which currently has sparse forest carbon data. Building this bridge from scientific research to international policy is an important step towards managing forests in a net-zero motivated future. Humans have been influencing Earth's climate via transformative impacts on forests for millennia, and forests are now recognized as critical to climate change mitigation under the Paris Agreement. The efficacy of climate change mitigation planning and reporting depends on quality data on forest carbon (C) stocks and changes. The Emission Factor Database (EFDB) of the International Panel on Climate Change (IPCC) is intended to be a definitive source for such data, but needs comprehensive and well-documented data to be so. To facilitate submission of forest C estimates from scientific studies to EFDB, we develop and document a process for semi-automated data submission from the Global Forest C database (ForC v4.0), which is the largest compilation of ground-based forest C estimates. We then assess the data currently available through ForC and provide recommendations for improving forest data collection, analysis, and reporting. As of September 2024, ForC contained ~19,286 records potentially relevant to EFDB, 1068 of which had been submitted and posted to EFDB. These represented 19% of the total EFDB records for forest land. Records were unevenly distributed across variables and geographic regions. ForC records (37%) reviewed could not be submitted because the original publication lacked required information. In the future, ground-based forest C estimates should target gaps in the record, and studies should ensure that they report all information necessary for inclusion in EFDB. Given that climate change is rapidly impacting the world's forests, timely reporting of recent estimates will be critical to accurate forest C inventories.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Galaxy cluster matter profiles - I. Self-similarity, mass calibration, and observable-mass relation validation employing cluster mass posteriors

We present a study of the weak lensing inferred matter profiles ΔΣ(R) of 698 South Pole Telescope (SPT) thermal Sunyaev-Zel’dovich effect (tSZE) selected and MCMF optically confirmed galaxy clusters in the redshift range 0.25 < z < 0.94 that have associated weak gravitational lensing shear profiles from the Dark Energy Survey (DES). Rescaling these profiles to account for the mass dependent size and the redshift dependent density produces average rescaled matter profiles ΔΣ(R/R200c)/(ρcritR200c) with a lower dispersion than the unscaled ΔΣ(R) versions, indicating a significant degree of self-similarity. Galaxy clusters from hydrodynamical simulations also exhibit matter profiles that suggest a high degree of self-similarity, with RMS variation among the average rescaled matter profiles with redshift and mass falling by a factor of approximately six and 23, respectively, compared to the unscaled average matter profiles. We employed this regularity in a new Bayesian method for weak lensing mass calibration that employs the so-called cluster mass posterior P(M200|ζ̂, λ̂, z), which describes the individual cluster masses given their tSZE (ζ̂) and optical (λ̂, z) observables. This method enables simultaneous constraints on richness λ-mass and tSZE detection significance ζ-mass relations using average rescaled cluster matter profiles. We validated the method using realistic mock datasets and present observable-mass relation constraints for the SPT×DES sample, where we constrained the amplitude, mass trend, redshift trend, and intrinsic scatter. Our observable-mass relation results are in agreement with the mass calibration derived from the recent cosmological analysis of the SPT×DES data based on a cluster-by-cluster lensing calibration. Our new mass calibration technique offers a higher efficiency when compared to the single cluster calibration technique. We present new validation tests of the observable-mass relation that indicate the underlying power-law form and scatter are adequate to describe the real cluster sample but that also suggest a redshift variation in the intrinsic scatter of the λ-mass relation may offer a better description. In addition, the average rescaled matter profiles offer high signal-to-noise ratio (S/N) constraints on the shape of real cluster matter profiles, which are in good agreement with available hydrodynamical ΛCDM simulations. This high S/N profile contains information about baryon feedback, the collisional nature of dark matter, and potential deviations from general relativity.Key words: gravitational lensing: weak / galaxies: clusters: general / large-scale structure of Universe

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Finite density QCD equation of state: Critical point and lattice-based 𝑇′ expansion

Here, we present a novel construction of the QCD equation of state (EoS) at finite baryon density. Our work combines a recently proposed resummation scheme for lattice QCD results with the universal critical behavior at the QCD critical point. This allows us to obtain a family of equations of state in the range 0 ≤ 𝜇 𝐵 ≤ 700 MeV and 25 MeV ≤ 𝑇 ≤ 800 MeV, which match lattice QCD results near 𝜇 𝐵 =0 while featuring a critical point in the 3D Ising model universality class. The position of the critical point can be chosen within the range accessible to beam-energy scan heavy-ion collision experiments. The strength of the singularity and the shape of the critical region are parametrized using a standard parameter set. We impose stability and causality constraints and discuss the available ranges of critical point parameter choices, finding that they extend beyond earlier parametric QCD EoS proposals. We present thermodynamic observables, including baryon density, pressure, entropy density, energy density, baryon susceptibility and speed of sound, that cover a wide range in the QCD phase diagram relevant for experimental exploration.

Astronomy & Astrophysics↗
DOE OSTI2024

Absorptive corrections to the electromagnetic form factor in high-energy elastic proton-proton scattering

Recently, it was noted that absorptive corrections to the electromagnetic form factor in high-energy proton-proton scattering are important for the theoretical interpretation of the p ↑ p and p ↑ A analyzing power A N ( t ) measurements with the Hydrogen Jet Target polarimeter (HJET) at RHIC. Here, a concise expression for the absorptive correction was derived within the eikonal approach. The resulting analysis reveals a systematic bias, nearly independent of the beam energy, in the experimental determination of the real-to-imaginary ratio ρ when absorption effects are overlooked in the data analysis. Quantification of this bias, as ρ meas = ρ + ( 0.036 ± 0.016 ) bias , was achieved using a Regge fit applied to available proton-proton measurements of ρ meas ( s ) and σ tot meas ( s ) . Considering the potential impact of such an effect on the experimentally determined A N ( t ) , one may enhance consistency between the HJET and STAR measurements of the hadronic spin-flip amplitude. While the sign of the bias in the value of ρ aligns with the anticipated effective increase in the proton charge radius in p p scattering due to absorption, it amplifies the observed discrepancy between σ tot meas and ρ meas values at s = 13 TeV as measured in the TOTEM experiment. Evaluation (using published TOTEM data) of the measured proton-proton d σ / d t dependence on the absorptive corrections indicated that possible soft photon corrections to the hadronic amplitude slope may be essential for such data analysis. Published by the American Physical Society 2024

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

New Improved Horizontal Electropolishing System for SRF Cavities

The best performance of niobium SRF accelerating cavities is obtained with surfaces smoothed with electropolishing chemical finishing. Jefferson Lab has recently specified, procured, installed, and commissioned a new versatile production electropolishing (EP) tool. Experience with EP research and operations at JLab as well as vendor interactions and experience guided development of the system specification. Detailed design and fabrication was awarded by contract to Semiconductor Process Equipment Corporation (SPEC). The delivered system was integrated into the JLab chemroom infrastructure and commissioned in 2020. The new EP tool provides much improved heat exchange from the circulating H₂SO₄/HF electrolyte and also the cavity via variable temperature external cooling water flow, resulting in quite uniform cavity wall temperature control and thus improved removal uniformity. With the JLab infrastructure, stabilized process temperature as low as 5 C is available. We describe the system and illustrate operational modes in this contribution.

Reece, C. E.↗
DOE OSTI2024

Portable Parallel Algorithms and Frameworks for Exascale Graph Analytics

Graphs (or networks) are a tool used to model the interactions among various entities. Efficiently processing large graphs has recently attracted significant attention due to the applications of graphs in various domains, such as biology, chemistry, and cyber-security. Analyzing the structure and properties of these graphs is an important component of many scientific computing pipelines. With the explosion in the volume of data, graphs have become very large and can contain hundreds of billions of vertices and trillions of edges. Therefore, it is crucial to develop high-performance methods to enable graph analysis to be done quickly and energy-efficiently. Furthermore, these solutions should be highly parallel in order to take advantage of modern parallel machines. However, designing efficient solutions is not enough. With the wide variety of computing environments available, each with different programmability and performance characteristics, it is necessary to develop solutions that are portable in terms of both performance (i.e., provide theoretical guarantees) and programmability (i.e., provide high level abstractions).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Intracardiac Electrical Imaging using the 12-lead ECG: A Machine Learning Approach using Synthetic Data

Current state-of-the-art techniques for non-invasive imaging of cardiac electrical phenomena require voltage recordings from dozens of different torso locations and anatomical models built from expensive medical diagnostic imaging procedures. Here this study aimed to assess if recent machine learning advances could alternatively reconstruct electroanatomical maps at clinically relevant resolutions using only the standard 12-lead electrocardiogram (ECG) as input. To that end, a computational study was conducted to generate a dataset of over 16000 detailed cardiac simulations, which was then used to train neural network (NN) architectures designed to exploit both spatial and temporal correlations in the ECG signal. Analysis over a validation set showed average errors in activation map reconstruction below 1.7 msec over 75 intracardiac locations. Furthermore, phenotypical patterns of activation and the morphology of the activation potential were correctly reconstructed. The approach offers opportunities to stratify patients non-invasively, both retrospectively and prospectively, using metrics otherwise only available through invasive clinical procedures.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

EXPERIMENTAL AND MODELING STUDY OF MOLECULAR TRANSPORT PHENOMENA IN COMPLEX LIQUID MIXTURES USING COVALENT ORGANIC FRAMEWORK MEMBRANES

Currently, 10-15% of the world’s energy is consumed by chemical separations, and more than 80% of that is used to purify organic liquids and recover rare earth elements and critical minerals. Membrane nanofiltration presents an energy-efficient, cost-effective, and eco-friendly alternative to current separation technologies. These complex liquid environments require high- performance, chemically-resistant membrane materials. Recently discovered Covalent Organic Frameworks (COFs) possess desirable properties as membrane materials for complex liquid separations. COFs are highly crystalline, chemically and thermally stable, with tunable size and charge. COFs, especially two-dimensional highly crystalline COFs, possess narrow pore-size distribution and controlled porous structures. Two-dimensional COFs are also resistant to swelling, another feature beneficial in complex liquid separations. Molecular interactions in complex liquid systems often dictate final membrane performance, resulting in a discrepancy between designed and apparent COF properties. Understanding and resolving this discrepancy is critical in utilizing COF membranes as a viable alternative to energy-intensive separations. The primary objective of this thesis was to use a commercially available COF TpPa-1 as a platform to investigate how mixed solvent environment affects COF membrane performance via experimental and molecular modeling studies. Specifically, the effects of solution pH, solvent- solvent-solute interactions in mixed solvents, and COF chemistry were carefully examined on apparent TpPa-1 pore size and permeability and targeted solute rejection of COF membranes for neat and mixed solvents. Experimental COF filtration performance was compared and corroborated with modeling predication. Findings from this study will provide guidance for future COF design, synthesis, and desired functional COF membrane performance.

Barnes, Anastasia↗
DOE OSTI2022

Next generation experimental data access at NSLS-II

The NSLS-II network and computing infrastructure has been significantly updated recently. The re-IP process in 2020-2021 enabled the NSLS-II network to be routable to the rest of the BNL campus. Then, standardization of the operating systems and deployment procedures helped to deliver a consistent environment to workstations and servers used by all NSLS-II beamlines. In particular, the RedHat Enterprise Linux 8 was deployed to 700+ machines using the RedHat Satellite infrastructure management product, and all critical services (IOCs, databases, etc.) were migrated to the new OS. NFS users’ home directories are consistent across all of the machines, which eliminates the need for the individual configuration of the user environment on each host. The standard suite of software packages is available to the beamline staff and users, which includes the system packages (deployed via RPM) as well as the conda environments for data acquisition and analysis. Security measures were implemented to comply with the industry standards, which include multi-factor authentication (using Duo), secure screen lock for the beamline machines, and advanced access control to the experimental data that is stored in shared central storage available on all hosts. These major enhancements facilitated sharing the experimental data (currently for a number of selected beamlines, with a plan to extend it to the whole facility in the nearest future) with the users via an externally facing JupyterHub instance. The beamlines keep using the Bluesky data acquisition framework to orchestrate their experiments, and the new infrastructure enabled them to use a next-generation data access library called tiled.

36 MATERIALS SCIENCE↗