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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

S&TR Jan-Feb 2024 (Wind Tunnel - EMIT Issue)

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2023

Multispectral and thermal surface imagery and surface elevation mosaics - Pendleton Feb 2023

This data set contains high-resolution image products (orthomosaics) acquired from midsized uncrewed aerial systems that have been processed for value-added quality. The instrument Altum multispectral imager by Micasense, captures in six bands (blue - 475nm, green - 560nm, red - 668nm, red edge - 717nm, near-infrared - 840 and LWIR/thermal - 11000nm. The optical bands are converted to reflectance via custom code using the instantaneous band horizontal irradiance ratio to the radiance of the pixel. The code used to develop these images first uses tools from the Micasense Python library to apply dark level corrections, row gradient corrections, and radiometric corrections. Next, it uses the processing API from Agisoft Metashape software to align and mosaic the processed imagery, following the processes developed by the USGS' structure from motion workflow documentation. Captures from different altitudes are used to produce an orthomosaic at each height. A tif image containing information related to the six spectral bands, and a digital elevation model (DEM), a tif image containing information related to the elevation of the surveyed terrain. 1 https://www.arm.gov/publications/tech_reports/handbooks/doe-sc-arm-tr-281.pdf 2 https://micasense.github.io/imageprocessing/MicaSense%20Image%20Processing%20Setup.html 3 https://pubs.usgs.gov/of/2021/1039/ofr20211039.pdf

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Enriching 2D transition metal borides via MB XMenes (M = Fe, Co, Ir): Strong correlation and magnetism

Recently, two-dimensional (2D) FeSe-like anti-MXenes (or XMenes), composed of late d-block transition metal M and p-block nonmetal X elements, have been both experimentally and theoretically investigated. Here, we select three 2D borides FeB, CoB and IrB for a deeper investigation by including strong correlation effects, as a fertile ground for understanding and applications. Using a combination of Hubbard corrected first-principles calculations and Monte Carlo simulations, FeB and CoB are found to be ferro- and anti-ferro magnetic, contrasting with the non-magnetic nature of IrB. The metallic FeB XMene monolayer, superior to most of the MXenes or MBenes, exhibits robust ferromagnetism, driven by intertwined direct-exchange and super-exchange interactions between adjacent Fe atoms. The predicted Curie temperature ($T$ C ) of the FeB monolayer via the Heisenberg model reaches an impressive 425 K, with the easy-axis oriented out-of-plane and high magnetic anisotropic energy (MAE). The asymmetry in the spin-resolved transmission spectrum induces a thermal spin current, providing an opportunity for spin filtration. In conclusion, this novel 2D FeB material is expected to hold great promise as an information storage medium and find applications in emerging spintronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Materials Data on FeBP2O11 by Materials Project

(FeB(PO5)2)2O2 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional and consists of six water molecules and one FeB(PO5)2 framework. In the FeB(PO5)2 framework, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.72–1.99 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The 2020 Low Energy Gold Run in the Injectors

During Run 20 the injectors provided Gold to RHIC at four different energies (3.85, 4.59, 5.75, and 7.3 GeV). The majority of the run was spent providing 4.59 and 5.75 GeV beams. The RHIC physics program using 5.75 GeV beam took place from Dec. 10, 2019 to Feb. 24, 2020, although there was a period of about 2 weeks (Jan. 27 th to Feb. 10 th ) where 7.3 and 4.59 GeV were used. The 4.59 GeV program took place from Feb. 24. 2020 to Sept.1 2020. Data taking for the 4.59 GeV program was interrupted by the COVID-19 shutdown which lasted about 3 months, from Mar. 20 to June 21. So, the 5.75 GeV program was about 2 months long and the 4.59 GeV program was about 3 months long. There were also other short periods where 7.3 GeV beam was provided to RHIC for CeC development and fixed target data taking. 3.85 GeV beam was also provided near the end of the run in preparation for next year (Sept. 2-11).

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

The crystal chemistry of ZrSi

Reported here is a revised crystal structure of β–ZrSi (TlI/CrB structure type), correcting the atomic position and bond distances. The Si–Si bond length has been modified substantially from 2.723(6) Å to 2.4411(8) Å. The β-ZrSi single crystals were grown from an arc-melted button, and were characterized using single crystal X-ray diffraction. A survey of the TlI/CrB structure type shows that changes to the nomenclature would be useful, separating it into four chemically distinct subtypes: TlI, CrB, CaSi, and ThCo. β–ZrSi is an example of the CaSi subtype. α-ZrSi crystallizes in the related FeB structure type, which is also divided here into the subtypes FeB, CeSi, and YNi. The effect of electron count on the relative phase stabilities of the CaSi and CeSi subtypes is rationalized with the aid of the Zintl concept and electronic structure calculations in the Linear Muffin-Tin Orbital (LMTO) basis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Metal–Ligand Based Mechanophores Enhance Both Mechanical Robustness and Electronic Performance of Polymer Semiconductors

The backbone of diketopyrrolopyrrole-thiophene-vinylene-thiophene-based polymer semiconductors (PSCs) is modified with pyridine (Py) or bipyridine ligands to complex Fe(II) metal centers, allowing the metal–ligand complexes to act as mechanophores and dynamically crosslink the polymer chains. Here, mono- and bi-dentate ligands are observed to exhibit different degrees of bond strengths, which subsequently affect the mechanical properties of these Wolf-type-II metallopolymers. The counter ion also plays a crucial role, as it is observed that Py-Fe mechanophores with non-coordinating BPh 4 – counter ions (Py-FeB) exhibit better thin film ductility with lower elastic modulus, as compared to the coordinating chloro ligands (Py-FeC). Interestingly, besides mechanical robustness, the electrical charge carrier mobility can also be enhanced concurrently when incorporating Py-FeB mechanophores in PSCs. This is a unique observation among stretchable PSCs, especially that most reports to date describe a decreased mobility when the stretchability is improved. Next, it is determined that improvements to both mobility and stretchability are correlated to the solid-state molecular ordering and dynamics of coordination bonds under strain, as elucidated via techniques of grazing-incidence X-ray diffraction and X-ray absorption spectroscopy techniques, respectively. This study provides a viable approach to enhance both the mechanical and the electronic performance of polymer-based soft devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computational discovery of a tetragonal MBene phase: diamond-shaped boron lattices, viable MAB precursors, and selective CO 2 reduction

MBenes are a class of two-dimensional transition-metal borides derived from layered MAB phases. Here, we use first-principles calculations to predict a new tetragonal MB (1 : 1) MBene phase featuring a diamond-shaped B–B lattice and systematically assess its phase stability, synthetic accessibility, and catalytic performance towards the CO 2 reduction reaction (CO 2 RR). Four tetragonal configurations are benchmarked against known hexagonal and orthorhombic phases, and a multi-tier screening identifies six robust members (CrB, FeB, MoB, WB, IrB, and PtB). Exploration of the I4/mmm MAB space reveals 11 viable precursors, including the experimentally synthesized Ir 2 ZnB 2 , which validates our screening approach. CO 2 RR free-energy diagrams show that CrB favors CH 3 OH while FeB, MoB, WB, IrB, and PtB preferentially yield HCOOH. The corresponding limiting potentials are competitive with, and in some cases superior to, those reported for state-of-the-art orthorhombic and hexagonal MBenes. These findings expand the MBene landscape by establishing a tetragonal phase with structural, synthetic, and catalytic promise.

Lu, Linguo [University of Puerto Rico, San Juan, P↗
DOE OSTI2023

Reliable, High Power Density Inverters for Heavy Equipment Applications

With this final report, the combined team of the University of Arkansas (UA), University of Illinois, Urbana-Champaign (UIUC), Wolfspeed, Caterpillar, and Ampaire have successfully met all of their project objectives. Noteworthy for the heavy equipment portion of the project with Caterpillar is that the team made its project milestones two years into the project by designing a power dense motor drive for a permanent magnet synchronous machine. Upon finding out that Caterpillar had pivoted to switched-reluctance machines (SRMs), the team subsequently redesigned and implemented the SRM drive with a coolant temperature of 105°C! The other major task that the UA, UIUC, and Wolfspeed teams took on was the design of a PMSM drive for a hybrid aircraft that was flown on Feb. 20, 2023 by Ampaire after extensive testing and evaluation. While there were also technical objectives in thermal management, integrated gate drivers, reliability studies, and high temperature capacitors with integrated bussing, each of these have been fully reported on in quarterly reports. In brief, advances in thermal management and high temperature capacitors were utilized in order to achieve a 105°C motor drive. The integrated gate driver work resulted in a higher density drive with no loss of efficiency. Most of the last year, during a no-cost extension, was spent waiting for the Ampaire motor drive to be tested (outside of our project). Many months passed with the device just sitting in California while the company dealt with battery-related issues. This delayed the integration and testing activities until Fall 2022. Once those began, then the process took about 4-5 months to complete culminating in the test flight in Feb. 2023. By providing technical advances and integration into final platforms, the barrier to economic impact has been lowered. This project benefits the public by overcoming key technical barriers to electrified and hybrid electric heavy equipment and aircraft. This, in turn, leads to lower greenhouse gas emissions and a cleaner environment. This final report summarizes the integrated gate driver work and the Ampaire hybrid electric aircraft integration and test flight efforts. All other information has been previously reported in quarterly reports. A summary of the motor drives created during this project is provided along with a listing of publications.

42 ENGINEERING↗
DOE OSTI2023

Leipzig University W-Band Cloud Radar, Gothic (Colorado), SAIL Campaign Second Winter (15.11.2022 - 05.06.2023)

The instrument is a polarimetric W-Band simultaneous transmission simultaneous reception (STSR) Doppler Cloud Radar manufactured by Radiometer Physics GmbH (RPG, instrument type RPG-FMCW-94-DP). It was deployed about 500m away from the ARM M1 facility in Gothic (CO) near the Ore House between Nov 15, 2022 and Jun 5, 2023 at an altitude of 2913 m. The Doppler cloud radar was mounted on a prototype of a cold temperature scanner manufactured by RPG. The dataset contains common radar variables like equivalent radar reflectivity factor, mean Doppler velocity, Doppler spectrum width as well as common polarimetric radar variables like differential phase shift (PhiDP), specific differential phase shift (KDP), correlation coefficient (RHV) and differential reflectivity (ZDR). Between Nov 15, 2022, and Feb 7, 2023 the radar was operated at 40° constant elevation and 151° azimuth (towards the KAZR at the AMF1). Between Feb 7 and Mar 15, 2023 the following scan cycle was repeated in 15min intervals: zenith pointing measurements, RHI scans from 0° to 90° and 90° to 0° elevation at 151° azimuth, constant elevation measurements at 40° elevation and 151° azimuth and PPI scans at 85° elevation for wind retrievals (one PPI per hour). Between Mar 15 18:18 UTC and Apr 8, 2023 11:04 UTC, the scanner was stuck at 72° elevation, which resulted in corrupted files for this period. For that period, the files containing data are uploaded but should be treated with care. Between Apr 8 and Apr 14, 2023 the scanning pattern described above was performed again. Afterwards, except for May 17 and May 18, 2023 where scanning patterns as described above were performed, measurements continued at 40° elevation and 151° azimuth until May 22, 2023 09:00 UTC. The scanning pattern was then started again, but without hourly PPI measurements until May 31, 2023. Between May 31 and Jun 5, 2023 solely zenith-pointing observations were performed. The data provided here are the RPG Level 1 (L1) files, Doppler spectra Level 0 (L0) files are available upon request.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

SCILLA 1 Hz merged data

The overarching goal of the Southern California Interactions of Low Cloud and Land Aerosol (SCILLA) experiment is to understand the interplay among horizontal circulation, vertical mixing, aerosols and clouds in the Southern California (SoCal) Bight. Eddy circulations within the Bight are frequently present when low clouds are persistent, and the transport of pollution into the Bight also depends on the regional and local circulation. The contrast between the cooler near-surface marine air with the warmer overlying continental and/or free tropospheric air is crucial to the efficiency of vertical mixing, and vertical transport of aerosols into the boundary layer. The CIRPAS Twin Otter aircraft was based in San Diego, CA, to perform airborne measurements of winds, aerosols, and clouds for 1 month (June 2023), with a geographical focus on the SoCal Bight. The deployment coincided with the DOE-funded Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), which deployed a range of ground-based aerosol and cloud sensors and samplers from Feb. 2023 to Feb. 2024, mostly in and around San Diego. The aircraft deployment specifically seeks to answer questions about the cause of regions of elevated cloud drop number concentration from satellite-observed variations over the SoCal Bight, the role of horizontal advection relative to vertical transport and mixing, and the role of the thermodynamic properties (rather than aerosol properties) of continental air in modifying nearshore clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Concentration-Discharge Relationships in the Six Largest Arctic Rivers, 2003-2019

This dataset provides the results of the analysis of the relationship of dissolved analyte concentrations and river discharges in the six largest Arctic rivers across the global panarctic region (see Figure 1 in documentation file *.pdf). Long-term measurements of dissolved analyte concentrations and river discharge have been collected for each of the Kolyma, Lena, Mackenzie, Ob, Yenisey, and Yukon rivers by the Arctic Great Rivers Observatory (ArcticGRO) project from ~2003-present (Shiklomanov, 2021). The relationship of dissolved analyte concentrations and discharges in each river was characterized by statistical analysis of the slope of the log(concentration) vs log(discharge) (b), the coefficient of variation ratio (CVc/CVq), the 2.5% and 97.5% confidence intervals of b, and assigning a chemostatic, flushing, diluting, or non-systematic behavior category according to Koger (2018). The summary of these analyses for all six rivers is provided in one .csv file. The concentrations of 20 dissolved analytes and discharge measurement data for the individual Kolyma, Lena, Mackenzie, Ob, Yenisey, and Yukon rivers are also provided with this dataset. There are seven *.csv files; one for each river plus the statistical summary. These public ArcticGRO data at "https://www.arcticgreatrivers.org" (Shiklomanov, 2021) were downloaded on Feb 13, 2020, but each river has different measurement dates over the sampling and analysis period. The ArcticGRO metadata document (*.pdf) downloaded on Feb 13, 2020 is also included in this dataset. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

What can the GRACE seasonal cycle tell us about lake-aquifer interactions?

Lake-aquifer interactions have been the subject of investigation and debate for decades. Traditional investigation methods include measurement of water flux across the groundwater-surface water interface, application of heat and environmental tracer methods, conducting numerical simulations of the water flow, and mass balance-based approaches. We first review, evaluate and describe the different approaches that have been applied for examining lake-aquifer interactions and propose an additional complementary approach. While the leakage from lakes and its slow movement through porous media (laminar flow) is well characterized by existing methods, modeling the rapid and turbulent flow through preferred pathways (faults/karst) remains a challenging task. To better understand the nature, and the full scale, of the lake aquifer interactions, and using Lake Nasser and the underlying Dakhla subbasin of the Nubian Sandstone Aquifer System (NSAS) in the Western Desert of Egypt (area: 0.66 x 10 6 km 2 ) as a test site, we examine, model, and correlate temporally and spatially, the variations in Gravity Recovery and Climate Experiment terrestrial water storage (GRACE TWS ) solutions, with precipitation, lake levels, area, and water volume. We review current GRACE applications in hydrology and present our novel approach. Findings include: firstly, large seasonal fluctuations (peak: Nov./Dec.; trough: July/Aug.) in Lake Nasser's surface water levels (average annual fluctuations: from 3.7 m to 7.5 m), area (average area: 3622 km 2 but up to 4530 km 2 ), and volume (annual average: 13.4 km 3 , and up to 34 km 3 ) are observed throughout years 2006 to 2015. These fluctuations are accompanied by an increase in GRACE TWS (average: 50 ± 13 mm/yr, up to 77 ± 18 mm/yr) over Lake Nasser and by a progression of a front of increasing GRACE TWS values (> 50 ± 13 mm) away from the lake reaching distances of up to 700 km some 3 to 5 months following peak lake level periods. The areas witnessing the seasonal increase in GRACE TWS display a progressive increase in phase and decrease in amplitude with distance from the lake. Secondly, the negligible precipitation over the Dakhla subbasin cannot account for the observed seasonal GRACE TWS patterns and neither can the leakage signal from Lake Nasser. Thirdly, overall similarities in the distribution of GRACE TWS seasonal spatial patterns are observed. During high lake level periods (e.g., Dec. 2007; Feb. 2015) additional, and more distant, areas from Lake Nasser saw increases in GRACE TWS and vice versa during low lake level periods (e.g., July 2006; Aug. 2010). These observations are consistent with Lake Nasser being the main source of modern recharge for the Dakhla subbasin and suggest a new conceptual model for the subbasin: a slow groundwater flow through a porous matrix and a rapid groundwater flow along a network of faults, fractures, and karst topography across the matrix. We suggest that the proposed conceptual model for the interaction between Lake Nasser and the Dakhla subbasin could be applicable to aquifers of similar geologic, climatic, and hydrologic settings worldwide and that approaches similar to those advocated here could be used to investigate the validity of this suggestion.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Theory meets experiment: Insights into structure and magnetic properties of Fe 1-x Ni x B alloy

Here, we studied the structural and magnetic properties of the solid solution Fe 1-x Ni x B through theoretical and experimental approaches. Powder X-ray diffraction, X-ray Pair Distribution Function analysis, and energy dispersive X-ray spectroscopy reveal that the Fe 1-x Ni x B solid solution crystallizes in the β-FeB structure type up to x = 0.6–0.7 and exhibits anisotropic unit cell volume contraction with increasing Ni concentration. Magnetic measurements showed a transition from ferromagnetism to paramagnetism around x = 0.7. For x = 0.5, the low (< 0.3 μ B ) magnetic moments suggest itinerant magnetism despite the relatively high Curie temperature (up to 225 K). Theoretical calculations indicated different types of magnetic orderings depending on the Fe/Ni atomic order, with the antiferromagnetic state being stable for ordered FeNiB 2 , whereas the ground state is ferromagnetic for the disordered alloy. Calculations also predicted the coexistence of low- and high-spin states in Fe atoms around the composition with x = 0.5, in line with the experimental evidence from 57 Fe Mössbauer spectroscopy. The two magnetically distinct Fe sites for x = 0.3, 0.4, and 0.5 observed by 57 Fe Mössbauer spectroscopy can also be interpreted as two magnetically different regions or clusters. The formation of these clusters could affect the critical behavior near a quantum magnetic transition based on a potential ferromagnetic quantum critical point identified computationally and experimentally near x = 0.64. This work highlights the complex interplay between structure and magnetism in Fe 1-x Ni x B alloys, suggesting areas for future research on quantum critical behavior.

Bhaskar, Gourab [Iowa State Univ., Ames, IA (Unite↗