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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 721 records · Page 40

Artificial-Intelligence Aided Design and Synthesis of Novel Layered 2D Multi-Principal Element Materials for Energy Storage (Final Report)

This DOE-EPSCoR project aimed to predict, synthesize, and characterize novel layered two-dimensional (2D) high-entropy materials (HEMs). These 2D-HEMs, composed of multiple principal elements in nearly equal concentrations, are distinct from traditional 2D materials (typically containing two or three elements) and conventional alloys (dominated by a single primary element with minor secondary additions). Their unique structural and compositional features enable significant lattice strain accommodation, resulting in enhanced electrode performance and potential applications in catalysis, hydrogen storage, sensing, quantum information technologies, and flexible electronics. The research focused on addressing four fundamental questions: (i) What combinations of elements can form stable and synthesizable 2D-HEMs? (ii) What mechanisms drive the stability and synthesizability of crystalline single-phase 2D-HEMs? (iii) How do local chemical disorder and defects influence the macroscopic electronic and mechanical properties? and (iv) What charge storage mechanisms are active in selectively synthesized 2D-HEMs for battery and supercapacitor electrode applications? To achieve these goals, the project employed an integrated theory-experiment approach, incorporating high-throughput first-principles calculations, theoretical modeling, data mining, experimental synthesis, and advanced characterization techniques. The advanced computing resources and state-of-the-art experimental characterization facilities at Oak Ridge National Laboratory (ORNL) were leveraged through collaboration. Beyond scientific advancements, the project contributed to workforce development. Two postdoctoral researchers and three graduate students at the University of Maine were trained through co-advising by ORNL scientists and collaborative interactions, strengthening their expertise in cutting-edge materials science.

36 MATERIALS SCIENCE↗

X-ray Topographic Methods and Application to Analysis of Electronic Materials

Three supplementary X-ray techniques new to semiconductor applications are discussed. These are the Computer Aided Rocking Curve Analyzer, the Divergent Beam Method and a new method based on enhanced X-ray flourescence. The first method is used for quantitative mapping of an elastic or plastic strain field while the other two methods are used only to measure elastic strains. The divergent beam method is used for measuring the full strain tensor while the microfluorescence method is useful for monitoring strain uniformity. These methods are discussed in detail and examples of their application is presented. Among these are determination of the full strain ellipsoid in state-of-the-art liquid phase epitaxy deposited III-V epitaxial films; mapping of the plastic strain concentrations in tensile deformed Si; and quantitative determination of damage in V3Si due to ion implantation.

Mayo, W. E.↗

SAR data processing for the Magellan prime mission

The Magellan prime mission involves mapping the planet of Venus once around its rotational axis. The Magellan synthetic aperture radar (SAR) data processing facility processes all SAR data collected by the Magellan spacecraft into image data on an orbit-by-orbit basis. About 1700 million bits of radar data were collected. A complete description of the Magellan SAR Data Processing Facility is provided with emphasis on key design features of the data processors that satisfied the project data processing requirements. A summary of the attained data processing performance is included, as well as a brief discussion of some of the constraints and considerations regarding the applicability of the processors to meeting the data processing goals anticipated for the follow-on mission phases (i.e., cycles II, III, and beyond).

Leung, K.↗

Remote Sensing of Cloud, Aerosol, and Water Vapor Properties from MODIS

MODIS is an earth-viewing cross-track scanning spectroradiometer launched on the Terra satellite in December 1999. MODIS scans a swath width sufficient to provide nearly complete global coverage every two days from a polar orbiting, sun-synchronous, platform at an altitude of 705 kilometers, and provides images in 36 spectral bands between 0.415 and 14.235 micrometers with spatial resolutions of 250 meters (2 bands), 500 meters (5 bands) and 1000 meters (29 bands). These bands have been carefully selected to enable advanced studies of land, ocean, and atmospheric processes. In this presentation we review the comprehensive set of remote sensing algorithms that have been developed for the remote sensing of atmospheric properties using MODIS data, placing primary emphasis on the principal atmospheric applications of (i) developing a cloud mask for distinguishing clear sky from clouds, (ii) retrieving global cloud radiative and microphysical properties, including cloud top pressure and temperature, effective emissivity, cloud optical thickness, thermodynamic phase, and effective radius, (iii) monitoring tropospheric aerosol optical thickness over the land and ocean and aerosol size distribution over the ocean, (iv) determining atmospheric profiles of moisture and temperature, and (v) estimating column water amount. The physical principles behind the determination of each of these atmospheric products will be described, together with an example of their application using MODIS observations. All products are archived into two categories: pixel-level retrievals (referred to as Level-2 products) and global gridded products at a latitude and longitude resolution of 1 degree (Level-3 products). An overview of the MODIS atmosphere algorithms and products, status, validation activities, and early level-2 and -3 results will be presented.

King, Michael D.↗

Remote Sensing of Cloud, Aerosol, and Land Properties from MODIS: Applications to the East Asia Region

MODIS is an earth-viewing cross-track scanning spectroradiometer launched on the Terra satellite in December 1999. MODIS scans a swath width sufficient to provide nearly complete global coverage every two days from a polar-orbiting, sun-synchronous platform at an altitude of 705 km, and provides images in 36 spectral bands between 0.415 and 14.235 microns with spatial resolutions of 250 m (two bands), 500 m (five bands) and 1000 m (29 bands). These bands have been carefully selected to enable advanced studies of land, ocean, and atmospheric processes. In this presentation we review the comprehensive set of remote sensing algorithms that have been developed for the remote sensing of atmospheric properties using MODIS data, placing primary emphasis on the principal atmospheric applications of (i) developing a cloud mask for distinguishing clear sky from clouds, (ii) retrieving global cloud radiative and microphysical properties, including cloud top pressure and temperature, effective emissivity, cloud optical thickness, thermodynamic phase, and effective radius, (iii) monitoring tropospheric aerosol optical thickness over the land and ocean and aerosol size distribution over the ocean, (iv) determining atmospheric profiles of moisture and temperature, and (v) estimating column water amount. The physical principles behind the determination of each of these atmospheric products will be described, together with an example of their application using MODIS observations to the east Asian region in Spring 2001. All products are archived into two categories: pixel-level retrievals (referred to as Level-2 products) and global gridded products at a latitude and longitude resolution of 1 degree (Level-3 products). An overview of the MODIS atmosphere algorithms and products, status, validation activities, and early level-2 and -3 results will be presented.

King, Michael D.↗

Global-Scale Consequences of Magnetic-Helicity Injection and Condensation on the Sun

In the recent paper of Antiochos, a new concept for the injection of magnetic helicity into the solar corona by small-scale convective motions and its condensation onto polarity inversion lines (PILs) has been developed. We investigate this concept through global simulations of the Sun's photospheric and coronal magnetic fields and compare the results with the hemispheric pattern of solar filaments. Assuming that the vorticity of the cells is predominately counter-clockwise/clockwise in the northern/southern hemisphere, the convective motions inject negative/positive helicity into each hemisphere. The simulations show that: (i) On a north-south orientated PIL, both differential rotation and convective motions inject the same sign of helicity which matches that required to reproduce the hemispheric pattern of filaments. (ii) On a high latitude east-west orientated polar crown or sub-polar crown PIL, the vorticity of the cells has to be approximately 2-3 times greater than the local differential rotation gradient in order to overcome the incorrect sign of helicity injection from differential rotation. (iii) In the declining phase of the cycle, as a bipole interacts with the polar field, in some cases helicity condensation can reverse the effect of differential rotation along the East-West lead arm, but not in all cases. The results show that this newly developed concept of magnetic helicity injection and condensation is a viable method to explain the hemispheric pattern of filaments in conjunction with the mechanisms used in Yeates et al. (2008). Future observational studies should focus on determining the vorticity component within convective motions to determine, both its magnitude and latitudinal variation relative to the differential rotation gradient on the Sun.

magnetic fields↗

Advances in Electrically Driven Thermal Management

Electrically Driven Thermal Management is a vibrant technology development initiative incorporating ISS based technology demonstrations, development of innovative fluid management techniques and fundamental research efforts. The program emphasizes high temperature high heat flux thermal management required for future generations of RF electronics and power electronic devices. This presentation reviews i.) preliminary results from the Electrohydrodynamic (EHD) Long Term Flight Demonstration launched on STP-H5 payload in February 2017 ii.) advances in liquid phase flow distribution control iii.) development of the Electrically Driven Liquid Film Boiling Experiment under the NASA Microgravity Fluid Physics Program.

Thermal Control Multifunctional Hardware↗

Advancing Thermal-Hydraulic Modeling Capabilities for Molten Salt Reactors in Pronghorn

This is an M2 report for the NEAMS program. This work focuses on advancing the modeling and simulation capabilities for Molten Salt Reactors (MSRs) within Pronghorn, addressing key thermal-hydraulic challenges that must be addressed for the safe and efficient operation of these advanced reactors. This report summarizes the development and validation of the following new models in Pronghorn: (i) two-equation RANS turbulence models, (ii) near-wall turbulence corrections due to curvature and roughness, and (iii) multidimensional two-phase drift-flux models. For each of these cases, along with the experimental validation, an application study of interest to MSRs is presented. In addition, this report also presents recent improvements in the domain-overlapping coupling between Pronghorn and SAM to address the cases of weakly compressible flow and flow reversal. Finally, an MSR action that greatly simplifies the setup of MSR models using NEAMS tools is described.

42 ENGINEERING↗

Structural evolution of low-temperature liquid GaIn eutectic alloy

Structural changes of liquid Galn eutectic alloy upon cooling from about 373 K to 242 K are studied by using in situ synchrotron radiation X-ray diffraction (XRD) combined with the ab initio molecular dynamics simulations (AIMD). The experimental and theoretical results show that no abnormal structural change is observed in the supercooled liquid region prior to crystallization. The XRD data exhibit that the liquid can crystallize into a mixture of orthorhombic Ga-I and body-centered tetragonal (bct)-In phases. Also, the AIMD calculations simulate the solidification process, forming a bct-like structure locally similar to bct-Ga-III and bct-In phases. The aggregation of In atoms forms In-rich zones, acting as the processor of crystallization. Our results provide an in-depth understanding of liquid Galn alloys and will trigger more interests to other metallic liquids. (C) 2019 Elsevier B.V. All rights reserved.

36 MATERIALS SCIENCE↗

Studies of the Cross Section and Photoluminescence of a GaAs Layer Grown on a Si/Al{sub 2}O{sub 3} Substrate

A GaAs/AlAs/GaAs/AlAs/Ge heterostructure grown on a Si/Al{sub 2}O{sub 3}(1 1-bar 02) substrate is formed and studied. The Ge buffer layer is produced by the “hot wire” technique, whereas the III–V layers are grown by metal–organic vapor-phase epitaxy. The optical quality of the III–V layers is determined by photoluminescence spectroscopy. Structural studies are performed by high-resolution transmission electron microscopy. The elemental composition is determined by energy-dispersive X-ray spectroscopy. In the study, the possibility of growing a single-crystal GaAs layer on a Si/Al{sub 2}O{sub 3} substrate through AlAs/GaAs/AlAs/Ge buffer layers is shown.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Adsorption of Rare Earth Elements onto DNA-Functionalized Mesoporous Carbon

The recovery and separation of rare earth elements (REEs) are of national importance owing to the specific usages, high demand, and low supply of these elements. In this research, we have investigated the adsorption of rare earth elements onto DNA-functionalized mesoporous carbons with a BET surface area of 605 m2/g and a median mesopore width of 48 Å. Additionally, three types of single-stranded DNA, one with 100 base units of thymine, another with 20 units of thymine, and the third, a 2000 unit long DNA from salmon milt were grafted on the carboxylated mesoporous carbon surface. All of the DNA-functionalized mesoporous carbons demonstrated higher adsorption of REEs compared to pristine mesoporous carbon and DNA grafted with 100 units of thymine demonstrated slightly higher adsorbed amounts compared to others. Pure neodymium (Nd(III)) adsorption in the aqueous phase demonstrated an adsorbed amount of 110.4 mg/g with respect to the initial concentration of 500 mg/g. A pH variation study with pure Nd(III) demonstrated that the adsorbed amount is higher at elevated pH compared to that at lower pH, thereby suggesting possible recovery at lower pH. Adsorption of a mixture of 16 REEs, including Sc, Lu, Tm, Yb, Er, Ho, Tb, Dy, Y, Eu, Gd, Sm, Ce, Nd, Pr, and La revealed that the adsorbed amount increased with an increase in the atomic weight and metallic radii of elements within the lanthanides. The calculation of the distribution coefficients for all of the equilibrium adsorption amounts suggested that adsorption is more effective in the lower concentration region. The Nd L3-edge X-ray absorption near edge structure (XANES) confirmed a 3+ oxidation state of Nd in the adsorbed phase. The extended X-ray absorption fine structure (EXAFS) confirmed the local atomic structure relaxation of Nd complexes in the adsorbed phase and shortening of the Nd–O bond distance by about 0.03–0.04 Å, which may be associated with their local complexation at the carbon surface.

36 MATERIALS SCIENCE↗

V‐Groove Si Nanopatterning for the Direct Epitaxy of Orientation‐Patterned III–V Nonlinear Optical Crystals

Orientation‐patterned (OP) III–V semiconductors—used as quasi‐phase‐matched crystals for nonlinear optics applications—are typically epitaxially grown on expensive III–V substrates using a complex process requiring three separate epitaxy steps. In this work, a method is demonstrated for growing orientation‐patterned III–V crystals on Si substrates through V‐groove nanopatterning and a single epitaxial growth. V‐groove Si allows for suppression of random antiphase domain formation that is typical of III–V growth on (001)‐oriented Si through the use of (111)‐faceted trenches patterned on (001)‐oriented Si substrates. By alternating the directions of the V‐groove trenches between [110] and [10], antiphase boundaries can be selectively induced at the boundaries between the two directions of trenches due to the difference in symmetry between the III–V material and Si. This approach allows for a greatly simplified process for growing OP‐III‐Vs and more broadly is a new, robust approach for precisely patterning antiphase boundaries of arbitrary shape and length scales down to 50 nm.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

CARE 3 phase 2 report - mathematical description

CARE III (Computer-Aided Reliability Estimation, version three) a computer program designed to help estimate the reliability of complex, redundant systems is described. Although the program can model a wide variety of redundant structures, it was developed specifically for fault tolerant avionics systems. CARE III generalizes the class of system structures that can be modeled and greatly expands the coverage model to take into account such effects as intermittent and transient faults, latent faults, and error propagation.

Stiffler, J. J.↗

Quantum chemical study of formation of Cu{sup II}–Y{sup III} metallamacrocyclic complexes based on glycinehydroximate ligands

The process of solution-phase formation of the Cu{sup II}–Y{sup III} 15-metallacrown-5 complexes bearing the glycinehydroximate ligands has been for the first time investigated by methods of quantum chemistry. The DFT modeling at the B3LYP/DGDZVP (PCM) level was carried out for mono-, bi-, and tri-nuclear copper(II) complexes and also for heteronuclear Cu{sup II}–Y{sup III} derivatives as the metallamacrocycle precursors. The dependence of relative stability of these complexes on the Cu{sup II} and Y{sup III} coordination surroundings and also on the mutual positions of ligands was found. The structural (variations of interatomic distances and valence angles), electronic (changes in the atomic charges and electron density), and thermodynamical (enthalpies and Gibbs free energies) regularities of 15-metallacrown-5 formation were revealed. The key role of Y{sup III} cation was established for the process of formation of the polynuclear metallamacrocyclic compound (15-metallacrown-5).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A combined Cyanex-923/HEH[EHP]/Dodecane solvent for recovery of transuranic elements from used nuclear fuel

The separation of minor actinides from fission product lanthanides remains a primary challenge for enabling the recycle of used nuclear fuel. To minimize the complexity of materials handling, combining extractant processes has become an increasingly attractive option. Unfortunately, combined processes sometimes suffer reduced utility due to strong dipole-dipole interactions between the extractants. The results reported here describe a system based on a combination of commercially available extractants Cyanex-923 and HEH[EHP]. In contrast to other combined extractant systems, these extractant molecules exhibit comparatively weak interactions, reducing the impact of secondary interactions. In this process, mixtures containing equal ratios of Cyanex-923 and HEH[EHP] were seen to co-extract americium and the lanthanides from nitric acid solutions. Stripping of An(III) was effectively achieved through contact with an aqueous phase comprised of glycine (for pH control) and a polyamino-poly-carboxylate stripping reagent that selectively removes An(III) from the extractant phase. The lanthanides can then be stripped from the loaded organic phase contacting with high nitric acid concentrations. Extraction of fission products zirconium and molybdenum was also investigated and potential strategies for their management have been identified. The work presented demonstrates the feasibility of combining Cyanex-923 and HEH[EHP] for separating and recovering the transuranic elements from the Ln(III). (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Hurricanes and turbulent floods threaten arsenic-contaminated coastal soils and vulnerable communities

Coastal environments, particularly those adjacent to Superfund sites, are at increased risk of contaminant release during natural disasters, posing serious threats to nearby communities. To investigate this issue, we employed an advanced laboratory flood simulator to impose arsenic-contaminated sediments to turbulent flooding events. We further monitored changes in arsenic collocation and solid-phase speciation using advanced synchrotron radiation-based techniques to understand the impacts of flooding on arsenic mobility. Our results demonstrate that turbulent conditions significantly enhance the resuspension of arsenic-rich sediments, resulting in increased arsenic release into the water. This mobilization is driven by the erosion of the reduced sediments and the redox-mediated transformation and dissolution of Fe and Mn (oxyhydr) oxides, which promote the release of As(III). We found that arsenic speciation on resuspended particles is closely tied to shear stress, with As(V) prevailing at low stress and the more toxic As(III) dominating at higher stress levels. In the post-erosion phase, solid-phase As(III) decreased while dissolved As(III) increased, indicating ongoing desorption. The persistence of multiple arsenic species on resuspended particles marks them as potential long-range transport vectors. Thus, the environmental impact of flooding and sediment resuspension extends beyond the event itself, raising longer-term concerns for arsenic mobility. Our comprehensive geospatial analysis revealed substantial overlap between arsenic-contaminated soils and regions at high risk of flooding and hurricanes across the conterminous United States. This overlap disproportionately impacts economically disadvantaged and marginalized communities. Approximately 40 million Americans reside within 10 kilometers of these high-risk contaminated zones, with nearly 28 million exposed to hurricane threats and around 18 million vulnerable to flooding risks. Alarmingly, over 40% of those affected by hurricanes and 33% of those impacted by flooding belong to underrepresented minority and low-income populations. These findings highlight the urgent need for targeted mitigation strategies to protect public health and address environmental justice concerns.

54 ENVIRONMENTAL SCIENCES↗

Mexican-hat potential energy surface in two-dimensional III 2 -VI 3 materials and the importance of entropy barrier in ultrafast reversible ferroelectric phase change

First-principles calculations reveal a Mexican-hat potential energy surface (PES) for two-dimensional (2D) In 2 Se 3 . This unique PES leads to a pseudo-centrosymmetric paraelectric β phase that resolves the current controversy between theory and experiment. We further show that while the α-to-β (ferroelectric-to-paraelectric) phase transition is fast and coherent, assisted by an in-plane shear phonon mode, a random distribution of the atoms in the trough of the PES acts as an entropy barrier against the reverse β-to-α transition. This will be the origin of the speed limitation of current In 2 Se 3 ferroelectric devices. Furthermore, if one orders the β phase (due to the formation of in-plane ferroelectric domains), the reverse transition can take place within tens of picoseconds in the presence of a perpendicular electric field. Finally, the Mexican-hat PES is a general feature for the entire family of 2D III 2 -VI 3 materials. Our finding offers a critical physical picture in controlling the ultrafast reversible phase transition in 2D In 2 Se 3 and other III 2 -VI 3 materials, which will benefit their practical industrial development for advanced ferroelectric devices.

36 MATERIALS SCIENCE↗

Microstructural Analysis of Powder Metallurgy Tool Steels in the Context of Abrasive Wear Behavior: A New Computerized Approach to Stereology

The present work describes a new methodology designed to characterize the microstructures of tool steels containing carbide hard phases, with the focus set on their abrasive wear resistance. A series of algorithms were designed and implemented in MATLAB® to (i) recognize each of the features of interest, (ii) measure relevant quantities and (iii) characterize each of the phases and the alloy in function of attributes usually neglected in wear description applications: size distribution, shape and contiguity of the hard phases. The new framework incorporates new parameters to describe each one of these attributes, as observed in SEM micrographs. All three aforementioned stages contain novel contributions that can be potentially beneficial to the field of materials design in general and to the field of alloy design for severely abrasive environments in particular. Models of known geometry and micrographs of different powder metallurgy steels were analyzed, and the obtained results were compared with the obtained by the linear intercept method. The relation between the new parameters and the ones available in the scientific literature is also discussed.

36 MATERIALS SCIENCE↗