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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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Λ Λ Correlation Function in Au + Au Collisions at s N N = 200 GeV
We present Lambda Lambda correlation measurements in heavy-ion collisions for Au + Au collisions at root s(NN) = 200 GeV using the STAR experiment at the Relativistic Heavy-Ion Collider. The Lednicky-Lyuboshitz analytical model has been used to fit the data to obtain a source size, a scattering length and an effective range. Implications of the measurement of the Lambda Lambda correlation function and interaction parameters for dihyperon searches are discussed.
Free Energy from Stationary Implementation of the DFT + DMFT Functional
Not Available
The Regulation of Photosynthetic Structure and Function during Nitrogen Deprivation in Chlamydomonas reinhardtii
The accumulation of carbon storage compounds by many unicellular algae after nutrient deprivation occurs despite declines in their photosynthetic apparatus. To understand the regulation and roles of photosynthesis during this potentially bioenergetically valuable process, we analyzed photosynthetic structure and function after nitrogen deprivation in the model alga Chlamydomonas reinhardtii. Transcriptomic, proteomic, metabolite, and lipid profiling and microscopic time course data were combined with multiple measures of photosynthetic function. Levels of transcripts and proteins of photosystems I and II and most antenna genes fell with differing trajectories; thylakoid membrane lipid levels decreased, while their proportions remained similar and thylakoid membrane organization appeared to be preserved. Cellular chlorophyll (Chl) content decreased more than 2-fold within 24 h, and we conclude from transcript protein and 13 C labeling rates that Chl synthesis was down-regulated both pre- and posttranslationally and that Chl levels fell because of a rapid cessation in synthesis and dilution by cellular growth rather than because of degradation. Photosynthetically driven oxygen production and the efficiency of photosystem II as well as P700 + reduction and electrochromic shift kinetics all decreased over the time course, without evidence of substantial energy overflow. The results also indicate that linear electron flow fell approximately 15% more than cyclic flow over the first 24 h. Comparing Calvin-Benson cycle transcript and enzyme levels with changes in photosynthetic 13 CO 2 incorporation rates also pointed to a coordinated multilevel down-regulation of photosynthetic fluxes during starch synthesis before the induction of high triacylglycerol accumulation rates.
Pair distribution functions of amorphous organic thin films from synchrotron X-ray scattering in transmission mode
Using high-brilliance high-energy synchrotron X-ray radiation, for the first time the total scattering of a thin organic glass film deposited on a strongly scattering inorganic substrate has been measured in transmission mode. The organic thin film was composed of the weakly scattering pharmaceutical substance indomethacin in the amorphous state. The film was 130 µm thick atop a borosilicate glass substrate of equal thickness. The atomic pair distribution function derived from the thin-film measurement is in excellent agreement with that from bulk measurements. This ability to measure the total scattering of amorphous organic thin films in transmission will enable accurate in situ structural studies for a wide range of materials.
Temporal evolution of ion energy distribution functions and ion charge states of Cr and Cr-Al pulsed arc plasmas
To study the temporal evolution of ion energy distribution functions, charge-state-resolved ion energy distribution functions of pulsed arc plasmas from Cr and Cr-Al cathodes were recorded with high time resolution by using direct data acquisition from a combined energy and mass analyzer. The authors find increases in intensities of singly charged ions, which is evidence that charge exchange reactions took place in both Cr and Cr-Al systems. In Cr-Al plasmas, the distributions of high-charge-state ions exhibit high energy tails 50 μs after discharge ignition, but no such tails were observed at 500 μs. The energy ratios of ions of different charge states at the beginning of the pulse, when less neutral atoms were in the space in front of the cathode, suggest that ions are accelerated by an electric field. The situation is not so clear after 50 μs due to particle collisions. The initial mean ion charge state of Cr was about the same in Cr and in Cr-Al plasmas, but it decreased more rapidly in Cr-Al plasmas compared to the decay in Cr plasma. The faster decay of the mean ion charge state and ion energy caused by the addition of Al into a pure Cr cathode suggests that the mean ion charge state is determined not only by ionization processes at the cathode spot but also by inelastic collision between different elements.
Onboard functional and molecular imaging: A design investigation for robotic multipinhole SPECT
Purpose: Onboard imaging—currently performed primarily by x-ray transmission modalities—is essential in modern radiation therapy. As radiation therapy moves toward personalized medicine, molecular imaging, which views individual gene expression, may also be important onboard. Nuclear medicine methods, such as single photon emission computed tomography (SPECT), are premier modalities for molecular imaging. The purpose of this study is to investigate a robotic multipinhole approach to onboard SPECT. Methods: Computer-aided design (CAD) studies were performed to assess the feasibility of maneuvering a robotic SPECT system about a patient in position for radiation therapy. In order to obtain fast, high-quality SPECT images, a 49-pinhole SPECT camera was designed which provides high sensitivity to photons emitted from an imaging region of interest. This multipinhole system was investigated by computer-simulation studies. Seventeen hot spots 10 and 7 mm in diameter were placed in the breast region of a supine female phantom. Hot spot activity concentration was six times that of background. For the 49-pinhole camera and a reference, more conventional, broad field-of-view (FOV) SPECT system, projection data were computer simulated for 4-min scans and SPECT images were reconstructed. Hot-spot localization was evaluated using a nonprewhitening forced-choice numerical observer. Results: The CAD simulation studies found that robots could maneuver SPECT cameras about patients in position for radiation therapy. In the imaging studies, most hot spots were apparent in the 49-pinhole images. Average localization errors for 10-mm- and 7-mm-diameter hot spots were 0.4 and 1.7 mm, respectively, for the 49-pinhole system, and 3.1 and 5.7 mm, respectively, for the reference broad-FOV system. Conclusions: A robot could maneuver a multipinhole SPECT system about a patient in position for radiation therapy. The system could provide onboard functional and molecular imaging with 4-min scan times.
Bulk Diffusion of Cl through O Vacancies in α-Cr 2 O 3 : A Density Functional Theory Study
Many metals form passive oxides which are broken or weakened by anionic-induced degradation leading to material failure and anionic diffusion is an important step of this degradation process. The diffusion of anionic species through oxides involves a combination of diffusion along grain boundaries, cracks, and channels, as well as bulk diffusion via point defects which is the focus of this study. Using density functional theory, we study bulk diffusion of Cl through O vacancies in α -Cr 2 O 3 as a model system for passive metal oxides. Little is known about Cl diffusion and bonding characteristics, so we benchmark our work through comparison to numerous studies on O diffusion in α -Cr 2 O 3 to analyze similarities and differences between the O and Cl diffusion in the passivation and degradation process of α -Cr 2 O 3 respectively. Unlike O diffusion, the lowest diffusion barrier for Cl is cross-plane diffusion between two (0001) planes through a vacant cation site but the much shorter in-plane diffusion path within the same coordination polyhedron has 35% higher barrier. This work provides the basis for considering the contributions of Cl bulk-diffusion in the overall diffusion kinetics of Cl through α -Cr 2 O 3 .
Density functional study of the structure, stability and oxygen reduction activity of ultrathin platinum nanowires
We used density functional theory to study the difference in the structure, stability and catalytic reactivity between ultrathin, 0.5–1.0 nm diameter, platinum nanotubes and nanowires. Model nanowires were formed by inserting an inner chain of platinum atoms in small diameter nanotubes. In this way more stable, non-hollow structures were formed. The difference in the electronic structure of platinum nanotubes and nanowires was examined by inspecting the density of surface states and band structure. Furthermore, reactivity toward the oxygen reduction reaction of platinum nanowires was assessed by studying the change in the chemisorption energies of oxygen, hydroxyl, and hydroperoxyl groups, induced by converting the nanotube models to nanowires. Both ultrathin platinum nanotubes and nanowires show distinct properties compared to bulk platinum. Single-wall nanotubes and platinum nanowires with diameters larger than 1 nm show promise for use as oxygen reduction catalysts.
The crystal structures of the tri-functional Chloroflexus aurantiacus and bi-functional Rhodobacter sphaeroides malyl-CoA lyases and comparison with CitE-like superfamily enzymes and malate synthases
Background: Malyl-CoA lyase (MCL) is a promiscuous carbon-carbon bond lyase that catalyzes the reversible cleavage of structurally related Coenzyme A (CoA) thioesters. This enzyme plays a crucial, multifunctional role in the 3- hydroxypropionate bi-cycle for autotrophic CO2 fixation in Chloroflexus aurantiacus. A second, phylogenetically distinct MCL from Rhodobacter sphaeroides is involved in the ethylmalonyl-CoA pathway for acetate assimilation. Both MCLs belong to the large superfamily of CitE-like enzymes, which includes the name-giving β-subunit of citrate lyase (CitE), malyl-CoA thioesterases and other enzymes of unknown physiological function. The CitE-like enzyme superfamily also bears sequence and structural resemblance to the malate synthases. All of these different enzymes share highly conserved catalytic residues, although they catalyze distinctly different reactions: C-C bond formation and cleavage, thioester hydrolysis, or both (the malate synthases). Results: Here we report the first crystal structures of MCLs from two different phylogenetic subgroups in apo- and substrate-bound forms. Both the C. aurantiacus and the R. sphaeroides MCL contain elaborations on the canonical β8/α8 TIM barrel fold and form hexameric assemblies. Upon ligand binding, changes in the C-terminal domains of the MCLs result in closing of the active site, with the C-terminal domain of one monomer forming a lid over and contributing side chains to the active site of the adjacent monomer. The distinctive features of the two MCL subgroups were compared to known structures of other CitE-like superfamily enzymes and to malate synthases, providing insight into the structural subtleties that underlie the functional versatility of these enzymes. Conclusions: Although the C. aurantiacus and the R. sphaeroides MCLs have divergent primary structures (~37% identical), their tertiary and quaternary structures are very similar. It can be assumed that the C-C bond formation catalyzed by the MCLs occurs as proposed for malate synthases. However, a comparison of the two MCL structures with known malate synthases raised the question why the MCLs are not also able to hydrolyze CoA thioester bonds. Our results suggest the previously proposed reaction mechanism for malate synthases may be incomplete or not entirely correct. Further studies involving site-directed mutagenesis based on these structures may be required to solve this puzzling question.
Topography and Functional Traits Control the Distribution of Key Shrub Plant Functional Types in Low-Arctic Tundra: Supporting Data
High-resolution classification maps derived from occupied aerial systems (UASs). The UAS data were collected in August 2021 using a Skydio 2+ drone equipped with a 4K resolution red-green-blue (RGB) camera (2024 Skydio Inc) and a 3DR SOLO Quadcopter carried a Parrot Sequoia+ Multispectral Sensor (2023 Parrot Drone SAS). This package includes vegetation classification maps at four locations around Next Generation Ecosystem Experiment Arctic (NGEE Arctic) Council watershed study site on the Seward Peninsula, Alaska. The classification maps were generated using a combination of RGB and canopy height information. The map data and metadata are provided as ENVI image (.dat) and text (.txt, *hdr) formats. Additional map quicklooks are provided as GIS *.kml files. These datasets are provided in support of Yang et al., (In review), “Topography and Functional Traits Control the Distribution of Key Shrub Plant Functional Types in Low-Arctic Tundra”.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a 15-year research effort (2012-2027) 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).
Electrically coupling complex oxides to semiconductors: A route to novel material functionalities
Complex oxides and semiconductors exhibit distinct yet complementary properties owing to their respective ionic and covalent natures. By electrically coupling complex oxides to traditional semiconductors within epitaxial heterostructures, enhanced or novel functionalities beyond those of the constituent materials can potentially be realized. Essential to electrically coupling complex oxides to semiconductors is control of the physical structure of the epitaxially grown oxide, as well as the electronic structure of the interface. In this paper, we discuss how composition of the perovskite A- and B-site cations can be manipulated to control the physical and electronic structure of semiconductor—complex oxide heterostructures. Two prototypical heterostructures, Ba 1-x Sr x TiO 3 /Ge and SrZr x Ti 1-x O 3 /Ge, will be discussed. In the case of Ba 1-x Sr x TiO 3 /Ge, we discuss how strain can be engineered through A-site composition to enable the re-orientable ferroelectric polarization of the former to be coupled to carriers in the semiconductor. In the case of SrZr x Ti 1-x O 3 /Ge we discuss how B-site composition can be exploited to control the band offset at the interface. Finally, analogous to heterojunctions between compound semiconducting materials, control of band offsets, i.e., band-gap engineering, provides a pathway to electrically couple complex oxides to semiconductors to realize a host of functionalities.
A new algorithm for constructing the exchange operator in density-functional-theory calculations using hybrid functionals [Poster]
Scaling tests of the new algorithm were performed for a mission relevant 256-atom supercell of bulk gold using density-functional theory (DFT) and the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional implemented in the (SNL) Socorro code.
Function Preserving Projection (FPP): A Linear Projection Technique for Visual Interpretation of High-Dimensional Functions
In this work, we propose function preserving projection (FPP), a new class of scalable linear projection techniques for finding interpretable structure in highdimensional datasets. Instead of focusing on preserving the structure of highdimensional points as traditional dimensionality reduction methods, we aim to find a 2D view of the data, in which human interpretable patterns of meaningful properties (that defined on the high-dimensional points, i.e., functions in a highdimensional domain) are revealed. Such a visual-centric approach introduces new avenues for exploratory data analysis and allows efficient implementation that provides a scalable tool for exploring potentially unknown or unexpected relationships in complex and large high-dimensional data (e.g., beyond millions of samples and tens of thousands of dimensions).
Microbial Community Structure and Functional Potential Along a Hypersaline Gradient
© 2018 Kimbrel, Ballor, Wu, David, Hazen, Simmons, Singer and Jansson. Salinity is one of the strongest environmental drivers of microbial evolution and community composition. Here we aimed to determine the impact of salt concentrations (2.5, 7.5, and 33.2%) on the microbial community structure of reclaimed saltern ponds near San Francisco, California, and to discover prospective enzymes with potential biotechnological applications. Community compositions were determined by 16S rRNA amplicon sequencing revealing both higher richness and evenness in the pond sediments compared to the water columns. Co-occurrence network analysis additionally uncovered the presence of microbial seed bank communities, potentially primed to respond to rapid changes in salinity. In addition, functional annotation of shotgun metagenomic DNA showed different capabilities if the microbial communities at different salinities for methanogenesis, amino acid metabolism, and carbohydrate-active enzymes. There was an overall shift with increasing salinity in the functional potential for starch degradation, and a decrease in degradation of cellulose and other oligosaccharides. Further, many carbohydrate-active enzymes identified have acidic isoelectric points that have potential biotechnological applications, including deconstruction of biofuel feedstocks under high ionic conditions. Metagenome-assembled genomes (MAGs) of individual halotolerant and halophilic microbes were binned revealing a variety of carbohydrate-degrading potential of individual pond inhabitants.
SILVERRUSH. XIV. Ly α Luminosity Functions and Angular Correlation Functions from 20,000 Ly α Emitters at z ∼ 2.2–7.3 from up to 24 deg 2 HSC-SSP and CHORUS Surveys: Linking the Postreionization Epoch to the Heart of Reionization
Abstract We present luminosity functions (LFs) and angular correlation functions (ACFs) derived from 18,960 Ly α emitters (LAEs) at z = 2.2−7.3 over a wide survey area of ≲24 deg 2 that are identified in the narrowband data of the HSC-SSP and CHORUS surveys. Confirming the large sample with 241 spectroscopically identified LAEs, we determine Ly α LFs and ACFs in the brighter luminosity range down to 0.5 L ⋆ , and confirm that our measurements are consistent with previous studies but offer significantly reduced statistical uncertainties. The improved precision of our ACFs allows us to clearly detect one-halo terms at some redshifts, and provides large-scale bias measurements that indicate host halo masses of ∼10 11 M ⊙ over z ≃ 2−7. By comparing our Ly α LF (ACF) measurements with reionization models, we estimate the neutral hydrogen fractions in the intergalactic medium to be x H i < 0.05 (= 0.06 − 0.03 + 0.12 ) at z = 5.7 and x H i = 0.1 5 − 0.08 + 0.10 ( 0.21 − 0.14 + 0.19 ), 0.1 8 − 0.12 + 0.14 , and 0.7 5 − 0.13 + 0.09 at z = 6.6, 7.0, and 7.3, respectively. Our findings suggest that the neutral hydrogen fraction remains relatively low, x H i ≲ 0.2, at z = 5−7, but increases sharply at z > 7, reaching x H i ∼ 0.9 by z ≃ 8−9, as indicated by recent JWST studies. The combination of our results from LAE observations with recent JWST observations suggests that the major epoch of reionization occurred at z ∼ 7−8, likely driven by the emergence of massive sources emitting significant ionizing photons.
Parameterizing deep convection using the assumed probability density function method
Due to their coarse horizontal resolution, present-day climate models must parameterize deep convection. This paper presents single-column simulations of deep convection using a probability density function (PDF) parameterization. The PDF parameterization predicts the PDF of subgrid variability of turbulence, clouds, and hydrometeors. That variability is interfaced to a prognostic microphysics scheme using a Monte Carlo sampling method.The PDF parameterization is used to simulate tropical deep convection, the transition from shallow to deep convection over land, and mid-latitude deep convection.These parameterized single-column simulations are compared with 3-D reference simulations. The agreement is satisfactory except when the convective forcing is weak. The same PDF parameterization is also used to simulate shallow cumulus and stratocumulus layers. The PDF method is sufficiently general to adequately simulate these five deep, shallow, and stratiform cloud cases with a single equation set. This raises hopes that it may be possible in the future, with further refinements at coarse time step and grid spacing, to parameterize all cloud types in a large-scale model in a unified way.
WEINGARTEN'S CHARACTERISTIC FUNCTION AS A MEMBRANE STRESS FUNCTION
Weingartens characteristic function as a membrane stress function